Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/534367/Gau-1488.inp" -scrdir="/scratch/webmo-13362/534367/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1489. 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 17-Oct-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=Water ) 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=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=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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 H2O -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 6 B8 1 A7 2 D6 0 C 1 B9 2 A8 3 D7 0 H 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 H 10 B12 1 A11 2 D10 0 Cl 1 B13 2 A12 3 D11 0 Variables: B1 1.52632 B2 1.09387 B3 1.09387 B4 1.09698 B5 1.52632 B6 1.09387 B7 1.09698 B8 1.09387 B9 1.52632 B10 1.09387 B11 1.09387 B12 1.09698 B13 1.888 A1 111.31515 A2 111.31515 A3 108.81144 A4 112.17574 A5 111.31515 A6 108.81144 A7 111.31515 A8 112.17574 A9 111.31515 A10 111.31515 A11 108.81144 A12 106.60869 D1 121.68789 D2 -119.15606 D3 -177.18296 D4 177.18296 D5 -63.66098 D6 55.49507 D7 55.49507 D8 -177.18296 D9 -55.49507 D10 63.66098 D11 -60.84394 Add virtual bond connecting atoms Cl14 and C1 Dist= 3.57D+00. 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) 112.1757 estimate D2E/DX2 ! ! A2 A(2,1,10) 112.1757 estimate D2E/DX2 ! ! A3 A(2,1,14) 106.6087 estimate D2E/DX2 ! ! A4 A(6,1,10) 112.1757 estimate D2E/DX2 ! ! A5 A(6,1,14) 106.6087 estimate D2E/DX2 ! ! A6 A(10,1,14) 106.6087 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3151 estimate D2E/DX2 ! ! A8 A(1,2,4) 111.3151 estimate D2E/DX2 ! ! A9 A(1,2,5) 108.8114 estimate D2E/DX2 ! ! A10 A(3,2,4) 108.8901 estimate D2E/DX2 ! ! A11 A(3,2,5) 108.2045 estimate D2E/DX2 ! ! A12 A(4,2,5) 108.2045 estimate D2E/DX2 ! ! A13 A(1,6,7) 111.3151 estimate D2E/DX2 ! ! A14 A(1,6,8) 108.8114 estimate D2E/DX2 ! ! A15 A(1,6,9) 111.3151 estimate D2E/DX2 ! ! A16 A(7,6,8) 108.2045 estimate D2E/DX2 ! ! A17 A(7,6,9) 108.8901 estimate D2E/DX2 ! ! A18 A(8,6,9) 108.2045 estimate D2E/DX2 ! ! A19 A(1,10,11) 111.3151 estimate D2E/DX2 ! ! A20 A(1,10,12) 111.3151 estimate D2E/DX2 ! ! A21 A(1,10,13) 108.8114 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.8901 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.2045 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.2045 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -177.183 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -55.4951 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 63.661 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 55.4951 estimate D2E/DX2 ! ! D5 D(10,1,2,4) 177.183 estimate D2E/DX2 ! ! D6 D(10,1,2,5) -63.661 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.8439 estimate D2E/DX2 ! ! D8 D(14,1,2,4) 60.8439 estimate D2E/DX2 ! ! D9 D(14,1,2,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 177.183 estimate D2E/DX2 ! ! D11 D(2,1,6,8) -63.661 estimate D2E/DX2 ! ! D12 D(2,1,6,9) 55.4951 estimate D2E/DX2 ! ! D13 D(10,1,6,7) -55.4951 estimate D2E/DX2 ! ! D14 D(10,1,6,8) 63.661 estimate D2E/DX2 ! ! D15 D(10,1,6,9) -177.183 estimate D2E/DX2 ! ! D16 D(14,1,6,7) 60.8439 estimate D2E/DX2 ! ! D17 D(14,1,6,8) -180.0 estimate D2E/DX2 ! ! D18 D(14,1,6,9) -60.8439 estimate D2E/DX2 ! ! D19 D(2,1,10,11) -177.183 estimate D2E/DX2 ! ! D20 D(2,1,10,12) -55.4951 estimate D2E/DX2 ! ! D21 D(2,1,10,13) 63.661 estimate D2E/DX2 ! ! D22 D(6,1,10,11) 55.4951 estimate D2E/DX2 ! ! D23 D(6,1,10,12) 177.183 estimate D2E/DX2 ! ! D24 D(6,1,10,13) -63.661 estimate D2E/DX2 ! ! D25 D(14,1,10,11) -60.8439 estimate D2E/DX2 ! ! D26 D(14,1,10,12) 60.8439 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 1.526323 3 1 0 1.019045 0.000000 1.923942 4 1 0 -0.535296 0.867128 1.923942 5 1 0 -0.505891 -0.906817 1.880049 6 6 0 -1.411713 0.069465 -0.576108 7 1 0 -1.393306 0.118703 -1.668715 8 1 0 -1.958299 -0.835349 -0.282989 9 1 0 -1.955829 0.937027 -0.191624 10 6 0 0.800671 -1.164769 -0.576108 11 1 0 0.832899 -1.123242 -1.668715 12 1 0 1.824718 -1.172045 -0.191624 13 1 0 0.317861 -2.105162 -0.282989 14 17 0 0.881439 1.579994 -0.539654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526323 0.000000 3 H 2.177155 1.093871 0.000000 4 H 2.177155 1.093871 1.779855 0.000000 5 H 2.147749 1.096980 1.774731 1.774731 0.000000 6 C 1.526323 2.533372 3.487644 2.766699 2.793985 7 H 2.177155 3.487644 4.329055 3.768754 3.799069 8 H 2.147749 2.793985 3.799069 3.129522 2.606402 9 H 2.177155 2.766699 3.768754 2.549199 3.129522 10 C 1.526323 2.533372 2.766699 3.487644 2.793985 11 H 2.177155 3.487644 3.768754 4.329055 3.799069 12 H 2.177155 2.766699 2.549199 3.768754 3.129522 13 H 2.147749 2.793985 3.129522 3.799069 2.606402 14 Cl 1.888000 2.746193 2.929952 2.929952 3.736827 6 7 8 9 10 6 C 0.000000 7 H 1.093871 0.000000 8 H 1.096980 1.774731 0.000000 9 H 1.093871 1.779855 1.774731 0.000000 10 C 2.533372 2.766699 2.793985 3.487644 0.000000 11 H 2.766699 2.549199 3.129522 3.768754 1.093871 12 H 3.487644 3.768754 3.799069 4.329055 1.093871 13 H 2.793985 3.129522 2.606402 3.799069 1.096980 14 Cl 2.746193 2.929952 3.736827 2.929952 2.746193 11 12 13 14 11 H 0.000000 12 H 1.779855 0.000000 13 H 1.774731 1.774731 0.000000 14 Cl 2.929952 2.929952 3.736827 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): 4.4925971 2.9272051 2.9272051 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 238.6232587941 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 0.000000 0.000000 2 C 2 1.9255 1.100 0.000000 0.000000 1.526323 3 H 3 1.4430 1.100 1.019045 0.000000 1.923942 4 H 4 1.4430 1.100 -0.535296 0.867128 1.923942 5 H 5 1.4430 1.100 -0.505891 -0.906817 1.880049 6 C 6 1.9255 1.100 -1.411713 0.069465 -0.576108 7 H 7 1.4430 1.100 -1.393306 0.118703 -1.668715 8 H 8 1.4430 1.100 -1.958299 -0.835349 -0.282989 9 H 9 1.4430 1.100 -1.955829 0.937027 -0.191624 10 C 10 1.9255 1.100 0.800671 -1.164769 -0.576108 11 H 11 1.4430 1.100 0.832899 -1.123242 -1.668715 12 H 12 1.4430 1.100 1.824718 -1.172045 -0.191624 13 H 13 1.4430 1.100 0.317861 -2.105162 -0.282989 14 Cl 14 1.9735 1.100 0.881439 1.579994 -0.539654 ------------------------------------------------------------------------------ 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= 3623403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1088. Iteration 1 A*A^-1 deviation from orthogonality is 4.06D-15 for 671 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1088. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 663 276. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -618.063260627 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.52520 -10.26249 -10.18482 -10.18481 -10.18480 Alpha occ. eigenvalues -- -9.44166 -7.20474 -7.19625 -7.19625 -0.86011 Alpha occ. eigenvalues -- -0.76370 -0.69813 -0.69813 -0.54990 -0.46667 Alpha occ. eigenvalues -- -0.45074 -0.45074 -0.40015 -0.40014 -0.37485 Alpha occ. eigenvalues -- -0.35315 -0.35315 -0.34597 -0.29487 -0.29486 Alpha virt. eigenvalues -- 0.00974 0.08519 0.14640 0.14640 0.14844 Alpha virt. eigenvalues -- 0.15929 0.15929 0.18934 0.18935 0.20565 Alpha virt. eigenvalues -- 0.22063 0.23357 0.23357 0.36881 0.42616 Alpha virt. eigenvalues -- 0.46777 0.46779 0.49668 0.49668 0.54184 Alpha virt. eigenvalues -- 0.54184 0.55604 0.68464 0.68464 0.69869 Alpha virt. eigenvalues -- 0.71957 0.71957 0.73539 0.85662 0.87912 Alpha virt. eigenvalues -- 0.87912 0.89042 0.90410 0.90410 0.91415 Alpha virt. eigenvalues -- 0.92073 0.93878 0.93878 0.94653 0.98224 Alpha virt. eigenvalues -- 0.98225 1.05304 1.05304 1.17373 1.41917 Alpha virt. eigenvalues -- 1.41917 1.44475 1.44475 1.63079 1.71292 Alpha virt. eigenvalues -- 1.83040 1.83040 1.89897 1.96394 1.96394 Alpha virt. eigenvalues -- 2.07569 2.07569 2.10664 2.22554 2.23804 Alpha virt. eigenvalues -- 2.23804 2.25469 2.45362 2.48945 2.48945 Alpha virt. eigenvalues -- 2.68221 2.68222 4.11623 4.28041 4.28042 Alpha virt. eigenvalues -- 4.29398 4.54905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.946952 0.368175 -0.030371 -0.030367 -0.027514 0.368180 2 C 0.368175 5.147103 0.372816 0.372820 0.363502 -0.059109 3 H -0.030371 0.372816 0.541787 -0.027379 -0.026789 0.005142 4 H -0.030367 0.372820 -0.027379 0.541757 -0.026783 -0.004232 5 H -0.027514 0.363502 -0.026789 -0.026783 0.546278 -0.003434 6 C 0.368180 -0.059109 0.005142 -0.004232 -0.003434 5.147022 7 H -0.030359 0.005142 -0.000172 -0.000041 -0.000052 0.372820 8 H -0.027517 -0.003436 -0.000052 -0.000035 0.002084 0.363495 9 H -0.030369 -0.004232 -0.000041 0.003781 -0.000035 0.372822 10 C 0.368167 -0.059107 -0.004232 0.005142 -0.003433 -0.059110 11 H -0.030363 0.005142 -0.000041 -0.000172 -0.000052 -0.004231 12 H -0.030370 -0.004231 0.003781 -0.000041 -0.000035 0.005142 13 H -0.027524 -0.003435 -0.000035 -0.000052 0.002086 -0.003434 14 Cl 0.241477 -0.069324 -0.001339 -0.001336 0.005278 -0.069326 7 8 9 10 11 12 1 C -0.030359 -0.027517 -0.030369 0.368167 -0.030363 -0.030370 2 C 0.005142 -0.003436 -0.004232 -0.059107 0.005142 -0.004231 3 H -0.000172 -0.000052 -0.000041 -0.004232 -0.000041 0.003781 4 H -0.000041 -0.000035 0.003781 0.005142 -0.000172 -0.000041 5 H -0.000052 0.002084 -0.000035 -0.003433 -0.000052 -0.000035 6 C 0.372820 0.363495 0.372822 -0.059110 -0.004231 0.005142 7 H 0.541739 -0.026791 -0.027376 -0.004232 0.003780 -0.000041 8 H -0.026791 0.546365 -0.026790 -0.003434 -0.000035 -0.000052 9 H -0.027376 -0.026790 0.541779 0.005142 -0.000041 -0.000172 10 C -0.004232 -0.003434 0.005142 5.147072 0.372822 0.372824 11 H 0.003780 -0.000035 -0.000041 0.372822 0.541731 -0.027375 12 H -0.000041 -0.000052 -0.000172 0.372824 -0.027375 0.541743 13 H -0.000035 0.002087 -0.000052 0.363495 -0.026787 -0.026790 14 Cl -0.001340 0.005279 -0.001336 -0.069316 -0.001338 -0.001338 13 14 1 C -0.027524 0.241477 2 C -0.003435 -0.069324 3 H -0.000035 -0.001339 4 H -0.000052 -0.001336 5 H 0.002086 0.005278 6 C -0.003434 -0.069326 7 H -0.000035 -0.001340 8 H 0.002087 0.005279 9 H -0.000052 -0.001336 10 C 0.363495 -0.069316 11 H -0.026787 -0.001338 12 H -0.026790 -0.001338 13 H 0.546384 0.005279 14 Cl 0.005279 17.143310 Mulliken charges: 1 1 C -0.028198 2 C -0.431826 3 H 0.166925 4 H 0.166938 5 H 0.168899 6 C -0.431746 7 H 0.166958 8 H 0.168832 9 H 0.166920 10 C -0.431802 11 H 0.166960 12 H 0.166955 13 H 0.168815 14 Cl -0.184629 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028198 2 C 0.070936 6 C 0.070964 10 C 0.070927 14 Cl -0.184629 Electronic spatial extent (au): = 607.0645 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5571 Y= -2.7910 Z= 0.9529 Tot= 3.3350 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.7199 YY= -42.2465 ZZ= -39.0059 XY= -2.0459 XZ= 0.6984 YZ= 1.2523 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6042 YY= -1.9224 ZZ= 1.3182 XY= -2.0459 XZ= 0.6984 YZ= 1.2523 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.8937 YYY= -41.1829 ZZZ= 11.8667 XYY= -9.6724 XXY= -13.6082 XXZ= 5.2882 XZZ= -7.2041 YZZ= -12.9127 YYZ= 5.9676 XYZ= 0.5504 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -250.2517 YYYY= -323.4429 ZZZZ= -227.1506 XXXY= -31.7340 XXXZ= 11.6038 YYYX= -27.5442 YYYZ= 16.9615 ZZZX= 11.1628 ZZZY= 20.0110 XXYY= -94.2152 XXZZ= -79.9349 YYZZ= -92.9594 XXYZ= 5.7771 YYXZ= 1.0808 ZZXY= -10.5492 N-N= 2.386232587941D+02 E-N=-1.935516100140D+03 KE= 6.150123550131D+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 -0.000022643 -0.000029387 0.000006221 2 6 -0.000038477 -0.000065057 -0.000026276 3 1 -0.000007095 0.000060551 0.000014787 4 1 0.000054582 0.000031346 0.000016884 5 1 -0.000016555 -0.000011496 -0.000012203 6 6 0.000014230 -0.000058448 0.000033580 7 1 -0.000005173 0.000066205 0.000002784 8 1 -0.000019743 -0.000037658 0.000009542 9 1 0.000010609 0.000027234 -0.000055366 10 6 -0.000069739 -0.000026235 0.000043271 11 1 0.000053491 0.000015359 0.000003759 12 1 0.000023791 0.000018876 -0.000050712 13 1 -0.000006656 -0.000036606 0.000030177 14 17 0.000029378 0.000045315 -0.000016448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069739 RMS 0.000034864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056339 RMS 0.000020510 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 0.03947 0.05489 Eigenvalues --- 0.05489 0.05489 0.05808 0.05808 0.05808 Eigenvalues --- 0.07083 0.07083 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18662 0.18662 0.29766 0.29766 Eigenvalues --- 0.29766 0.34018 0.34018 0.34018 0.34369 Eigenvalues --- 0.34369 0.34369 0.34369 0.34369 0.34369 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01627585D-07 EMin= 4.17749859D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072486 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000046 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 2.88433 -0.00001 0.00000 -0.00002 -0.00002 2.88431 R2 2.88433 0.00000 0.00000 0.00001 0.00001 2.88435 R3 2.88433 0.00001 0.00000 0.00003 0.00003 2.88437 R4 3.56780 0.00006 0.00000 0.00000 -0.00000 3.56780 R5 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R6 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R7 2.07299 0.00001 0.00000 0.00004 0.00004 2.07304 R8 2.06712 -0.00000 0.00000 -0.00001 -0.00001 2.06711 R9 2.07299 0.00004 0.00000 0.00013 0.00013 2.07312 R10 2.06712 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R11 2.06712 0.00000 0.00000 0.00000 0.00000 2.06712 R12 2.06712 0.00000 0.00000 0.00001 0.00001 2.06713 R13 2.07299 0.00004 0.00000 0.00012 0.00012 2.07311 A1 1.95784 0.00000 0.00000 0.00005 0.00005 1.95788 A2 1.95784 -0.00001 0.00000 -0.00003 -0.00003 1.95780 A3 1.86067 0.00000 0.00000 -0.00004 -0.00004 1.86063 A4 1.95784 0.00001 0.00000 0.00009 0.00009 1.95793 A5 1.86067 -0.00001 0.00000 -0.00006 -0.00006 1.86062 A6 1.86067 0.00000 0.00000 -0.00002 -0.00002 1.86066 A7 1.94282 0.00001 0.00000 -0.00000 -0.00000 1.94281 A8 1.94282 0.00002 0.00000 0.00006 0.00006 1.94288 A9 1.89912 -0.00002 0.00000 0.00003 0.00003 1.89915 A10 1.90049 -0.00005 0.00000 -0.00061 -0.00061 1.89988 A11 1.88852 0.00002 0.00000 0.00028 0.00028 1.88881 A12 1.88852 0.00002 0.00000 0.00025 0.00025 1.88878 A13 1.94282 0.00000 0.00000 -0.00008 -0.00008 1.94274 A14 1.89912 0.00001 0.00000 0.00025 0.00025 1.89937 A15 1.94282 0.00001 0.00000 -0.00005 -0.00005 1.94277 A16 1.88852 0.00001 0.00000 0.00028 0.00028 1.88881 A17 1.90049 -0.00005 0.00000 -0.00064 -0.00064 1.89986 A18 1.88852 0.00001 0.00000 0.00025 0.00025 1.88878 A19 1.94282 0.00001 0.00000 -0.00003 -0.00003 1.94278 A20 1.94282 0.00001 0.00000 -0.00004 -0.00004 1.94277 A21 1.89912 0.00001 0.00000 0.00026 0.00026 1.89938 A22 1.90049 -0.00005 0.00000 -0.00062 -0.00062 1.89987 A23 1.88852 0.00001 0.00000 0.00030 0.00030 1.88883 A24 1.88852 0.00000 0.00000 0.00015 0.00015 1.88867 D1 -3.09243 0.00002 0.00000 0.00002 0.00002 -3.09241 D2 -0.96857 -0.00002 0.00000 -0.00072 -0.00071 -0.96929 D3 1.11109 0.00000 0.00000 -0.00034 -0.00034 1.11075 D4 0.96857 0.00001 0.00000 -0.00011 -0.00011 0.96846 D5 3.09243 -0.00003 0.00000 -0.00085 -0.00085 3.09158 D6 -1.11109 -0.00001 0.00000 -0.00048 -0.00048 -1.11157 D7 -1.06193 0.00002 0.00000 -0.00005 -0.00005 -1.06197 D8 1.06193 -0.00002 0.00000 -0.00078 -0.00078 1.06114 D9 3.14159 -0.00000 0.00000 -0.00041 -0.00041 3.14118 D10 3.09243 -0.00003 0.00000 -0.00129 -0.00129 3.09114 D11 -1.11109 -0.00000 0.00000 -0.00082 -0.00082 -1.11192 D12 0.96857 0.00002 0.00000 -0.00038 -0.00038 0.96819 D13 -0.96857 -0.00003 0.00000 -0.00122 -0.00122 -0.96979 D14 1.11109 -0.00000 0.00000 -0.00076 -0.00076 1.11034 D15 -3.09243 0.00002 0.00000 -0.00032 -0.00032 -3.09274 D16 1.06193 -0.00003 0.00000 -0.00123 -0.00123 1.06070 D17 -3.14159 -0.00000 0.00000 -0.00077 -0.00077 3.14083 D18 -1.06193 0.00002 0.00000 -0.00032 -0.00032 -1.06225 D19 -3.09243 0.00002 0.00000 -0.00085 -0.00085 -3.09328 D20 -0.96857 -0.00002 0.00000 -0.00169 -0.00169 -0.97026 D21 1.11109 -0.00001 0.00000 -0.00137 -0.00137 1.10972 D22 0.96857 0.00002 0.00000 -0.00096 -0.00096 0.96761 D23 3.09243 -0.00003 0.00000 -0.00180 -0.00180 3.09062 D24 -1.11109 -0.00001 0.00000 -0.00148 -0.00148 -1.11258 D25 -1.06193 0.00002 0.00000 -0.00093 -0.00093 -1.06286 D26 1.06193 -0.00003 0.00000 -0.00177 -0.00177 1.06015 D27 3.14159 -0.00001 0.00000 -0.00145 -0.00145 3.14014 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002354 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-2.008033D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000106 -0.000167 0.000049 2 6 0 -0.000152 -0.000132 1.526362 3 1 0 1.018882 -0.000210 1.924010 4 1 0 -0.534734 0.867427 1.924007 5 1 0 -0.506468 -0.906721 1.880134 6 6 0 -1.411774 0.069435 -0.576175 7 1 0 -1.393149 0.119948 -1.668717 8 1 0 -1.958465 -0.835674 -0.283902 9 1 0 -1.955916 0.936862 -0.191431 10 6 0 0.800632 -1.164959 -0.575967 11 1 0 0.832173 -1.123935 -1.668616 12 1 0 1.825156 -1.171155 -0.192722 13 1 0 0.318798 -2.105586 -0.281764 14 17 0 0.881423 1.579800 -0.539539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526313 0.000000 3 H 2.177146 1.093871 0.000000 4 H 2.177191 1.093873 1.779471 0.000000 5 H 2.147781 1.097003 1.774931 1.774915 0.000000 6 C 1.526330 2.533413 3.487674 2.767111 2.793907 7 H 2.177102 3.487605 4.328975 3.768722 3.799289 8 H 2.147992 2.794669 3.799667 3.130882 2.606989 9 H 2.177126 2.766546 3.768636 2.549442 3.129069 10 C 1.526340 2.533350 2.766615 3.487645 2.794213 11 H 2.177150 3.487632 3.768896 4.329076 3.799048 12 H 2.177144 2.767362 2.549852 3.769010 3.130994 13 H 2.148001 2.793562 3.128604 3.799046 2.606174 14 Cl 1.888000 2.746143 2.929915 2.929511 3.736823 6 7 8 9 10 6 C 0.000000 7 H 1.093867 0.000000 8 H 1.097049 1.774968 0.000000 9 H 1.093868 1.779446 1.774947 0.000000 10 C 2.533470 2.767266 2.793984 3.487703 0.000000 11 H 2.766380 2.549373 3.128608 3.768607 1.093873 12 H 3.487666 3.768686 3.799559 4.328999 1.093876 13 H 2.795045 3.131678 2.607415 3.799865 1.097041 14 Cl 2.746142 2.929144 3.736954 2.930023 2.746189 11 12 13 14 11 H 0.000000 12 H 1.779468 0.000000 13 H 1.774979 1.774881 0.000000 14 Cl 2.930431 2.928937 3.736986 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): 4.4924049 2.9273335 2.9272284 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 238.6229805617 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000106 -0.000167 0.000049 2 C 2 1.9255 1.100 -0.000152 -0.000132 1.526362 3 H 3 1.4430 1.100 1.018882 -0.000210 1.924010 4 H 4 1.4430 1.100 -0.534734 0.867427 1.924007 5 H 5 1.4430 1.100 -0.506468 -0.906721 1.880134 6 C 6 1.9255 1.100 -1.411774 0.069435 -0.576175 7 H 7 1.4430 1.100 -1.393149 0.119948 -1.668717 8 H 8 1.4430 1.100 -1.958465 -0.835674 -0.283902 9 H 9 1.4430 1.100 -1.955916 0.936862 -0.191431 10 C 10 1.9255 1.100 0.800632 -1.164959 -0.575967 11 H 11 1.4430 1.100 0.832173 -1.123935 -1.668616 12 H 12 1.4430 1.100 1.825156 -1.171155 -0.192722 13 H 13 1.4430 1.100 0.318798 -2.105586 -0.281764 14 Cl 14 1.9735 1.100 0.881423 1.579800 -0.539539 ------------------------------------------------------------------------------ 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 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000101 -0.000208 0.000086 Rot= 1.000000 -0.000001 0.000018 0.000013 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= 3616812. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 839 210. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 700 217. Error on total polarization charges = 0.00893 SCF Done: E(RB3LYP) = -618.063260862 A.U. after 7 cycles NFock= 7 Conv=0.18D-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 -0.000025797 -0.000042514 0.000015073 2 6 -0.000017223 -0.000025797 -0.000004756 3 1 0.000002614 0.000011115 0.000006191 4 1 0.000007371 0.000012490 0.000002077 5 1 -0.000001044 0.000011636 -0.000005161 6 6 0.000002322 -0.000027605 0.000009296 7 1 0.000000424 0.000008892 -0.000006193 8 1 0.000007955 0.000008534 -0.000004140 9 1 -0.000001353 0.000010496 -0.000009242 10 6 -0.000024501 -0.000017123 0.000018605 11 1 0.000010340 -0.000002394 -0.000004113 12 1 0.000007649 0.000000821 -0.000003278 13 1 0.000004358 0.000009589 0.000006407 14 17 0.000026885 0.000041861 -0.000020766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042514 RMS 0.000015470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053520 RMS 0.000007972 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= -2.35D-07 DEPred=-2.01D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 5.38D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00368 0.00418 0.00420 0.03957 0.05050 Eigenvalues --- 0.05491 0.05497 0.05804 0.05805 0.05807 Eigenvalues --- 0.07084 0.07105 0.15686 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.18625 0.18664 0.29763 0.29766 Eigenvalues --- 0.29803 0.34010 0.34018 0.34268 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34369 0.35155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.35585028D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33893 -0.33893 Iteration 1 RMS(Cart)= 0.00026814 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 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 2.88431 -0.00000 -0.00001 0.00000 -0.00000 2.88431 R2 2.88435 -0.00000 0.00001 -0.00002 -0.00002 2.88433 R3 2.88437 -0.00000 0.00001 -0.00002 -0.00001 2.88435 R4 3.56780 0.00005 0.00000 0.00000 0.00000 3.56780 R5 2.06712 0.00001 0.00000 0.00002 0.00002 2.06714 R6 2.06712 0.00000 0.00000 0.00001 0.00002 2.06714 R7 2.07304 -0.00001 0.00001 -0.00005 -0.00003 2.07300 R8 2.06711 0.00000 -0.00000 0.00002 0.00002 2.06712 R9 2.07312 -0.00001 0.00004 -0.00008 -0.00004 2.07309 R10 2.06711 0.00001 -0.00000 0.00003 0.00002 2.06714 R11 2.06712 0.00001 0.00000 0.00002 0.00003 2.06715 R12 2.06713 0.00001 0.00000 0.00001 0.00002 2.06714 R13 2.07311 -0.00001 0.00004 -0.00008 -0.00004 2.07307 A1 1.95788 0.00000 0.00002 -0.00001 0.00001 1.95789 A2 1.95780 -0.00000 -0.00001 -0.00002 -0.00003 1.95777 A3 1.86063 0.00000 -0.00001 0.00006 0.00004 1.86067 A4 1.95793 0.00000 0.00003 -0.00002 0.00001 1.95793 A5 1.86062 -0.00000 -0.00002 0.00000 -0.00002 1.86060 A6 1.86066 -0.00000 -0.00001 0.00000 -0.00001 1.86065 A7 1.94281 0.00000 -0.00000 0.00001 0.00001 1.94283 A8 1.94288 0.00000 0.00002 -0.00001 0.00001 1.94289 A9 1.89915 -0.00000 0.00001 -0.00001 0.00000 1.89915 A10 1.89988 -0.00001 -0.00021 0.00007 -0.00014 1.89974 A11 1.88881 0.00000 0.00010 -0.00003 0.00006 1.88887 A12 1.88878 0.00000 0.00009 -0.00003 0.00005 1.88883 A13 1.94274 0.00000 -0.00003 0.00003 0.00000 1.94274 A14 1.89937 -0.00000 0.00008 -0.00007 0.00002 1.89939 A15 1.94277 0.00000 -0.00002 0.00002 0.00000 1.94277 A16 1.88881 0.00000 0.00010 -0.00004 0.00006 1.88887 A17 1.89986 -0.00001 -0.00022 0.00009 -0.00013 1.89973 A18 1.88878 0.00000 0.00009 -0.00003 0.00006 1.88883 A19 1.94278 0.00000 -0.00001 0.00003 0.00002 1.94281 A20 1.94277 0.00000 -0.00001 0.00001 -0.00001 1.94276 A21 1.89938 -0.00000 0.00009 -0.00007 0.00002 1.89939 A22 1.89987 -0.00001 -0.00021 0.00008 -0.00013 1.89974 A23 1.88883 0.00000 0.00010 -0.00003 0.00008 1.88891 A24 1.88867 0.00000 0.00005 -0.00002 0.00003 1.88870 D1 -3.09241 0.00000 0.00001 -0.00025 -0.00025 -3.09265 D2 -0.96929 -0.00000 -0.00024 -0.00017 -0.00041 -0.96970 D3 1.11075 -0.00000 -0.00012 -0.00022 -0.00033 1.11042 D4 0.96846 0.00000 -0.00004 -0.00020 -0.00024 0.96822 D5 3.09158 -0.00000 -0.00029 -0.00011 -0.00040 3.09118 D6 -1.11157 -0.00000 -0.00016 -0.00016 -0.00032 -1.11189 D7 -1.06197 0.00000 -0.00002 -0.00022 -0.00024 -1.06221 D8 1.06114 -0.00000 -0.00027 -0.00014 -0.00040 1.06074 D9 3.14118 -0.00000 -0.00014 -0.00019 -0.00033 3.14085 D10 3.09114 -0.00000 -0.00044 0.00004 -0.00039 3.09075 D11 -1.11192 0.00000 -0.00028 -0.00003 -0.00031 -1.11223 D12 0.96819 0.00000 -0.00013 -0.00010 -0.00023 0.96796 D13 -0.96979 -0.00001 -0.00041 -0.00001 -0.00042 -0.97021 D14 1.11034 -0.00000 -0.00026 -0.00009 -0.00034 1.10999 D15 -3.09274 0.00000 -0.00011 -0.00015 -0.00026 -3.09300 D16 1.06070 -0.00001 -0.00042 -0.00002 -0.00044 1.06026 D17 3.14083 -0.00000 -0.00026 -0.00010 -0.00036 3.14047 D18 -1.06225 0.00000 -0.00011 -0.00017 -0.00028 -1.06253 D19 -3.09328 0.00000 -0.00029 -0.00006 -0.00035 -3.09362 D20 -0.97026 -0.00000 -0.00057 0.00007 -0.00051 -0.97077 D21 1.10972 -0.00000 -0.00046 -0.00000 -0.00047 1.10926 D22 0.96761 0.00000 -0.00033 -0.00001 -0.00034 0.96727 D23 3.09062 -0.00000 -0.00061 0.00011 -0.00050 3.09012 D24 -1.11258 -0.00000 -0.00050 0.00005 -0.00046 -1.11303 D25 -1.06286 0.00000 -0.00032 -0.00000 -0.00032 -1.06317 D26 1.06015 -0.00000 -0.00060 0.00012 -0.00048 1.05968 D27 3.14014 -0.00000 -0.00049 0.00006 -0.00044 3.13971 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000810 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-1.177784D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5263 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5263 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5263 -DE/DX = 0.0 ! ! R4 R(1,14) 1.888 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0939 -DE/DX = 0.0 ! ! R7 R(2,5) 1.097 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0939 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0939 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0939 -DE/DX = 0.0 ! ! R13 R(10,13) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.1785 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.1738 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.6062 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.1808 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.6054 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.6077 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3151 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3186 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.8132 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.8554 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2206 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2191 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.3106 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.8258 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.3124 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.2208 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.8537 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.2189 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.3134 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.3127 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.8263 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.8547 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2219 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.213 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -177.1818 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -55.536 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 63.6412 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 55.4886 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 177.1344 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -63.6883 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.8466 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.7991 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9764 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 177.1093 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -63.7082 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 55.4731 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -55.5649 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 63.6176 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -177.2011 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.7737 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9562 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.8625 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -177.2316 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -55.5921 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 63.5824 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 55.44 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 177.0796 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -63.7459 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.8972 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.7424 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9169 -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 -0.001060 -0.001858 0.000626 2 6 0 -0.001132 -0.001844 1.526938 3 1 0 1.017901 -0.002172 1.924620 4 1 0 -0.535375 0.865925 1.924602 5 1 0 -0.507741 -0.908259 1.880687 6 6 0 -1.412708 0.067740 -0.575627 7 1 0 -1.394045 0.118670 -1.668157 8 1 0 -1.959301 -0.837505 -0.283664 9 1 0 -1.956953 0.935036 -0.190700 10 6 0 0.799691 -1.166652 -0.575348 11 1 0 0.830986 -1.125855 -1.668026 12 1 0 1.824359 -1.172541 -0.192456 13 1 0 0.318138 -2.107281 -0.280764 14 17 0 0.893538 1.601529 -0.547004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526312 0.000000 3 H 2.177162 1.093883 0.000000 4 H 2.177206 1.093881 1.779398 0.000000 5 H 2.147770 1.096987 1.774967 1.774943 0.000000 6 C 1.526322 2.533411 3.487690 2.767302 2.793747 7 H 2.177101 3.487602 4.328988 3.768770 3.799265 8 H 2.147984 2.794823 3.799741 3.131403 2.607000 9 H 2.177130 2.766453 3.768646 2.549542 3.128674 10 C 1.526334 2.533319 2.766491 3.487625 2.794326 11 H 2.177170 3.487638 3.768913 4.329100 3.799066 12 H 2.177139 2.767538 2.549931 3.769035 3.131526 13 H 2.147993 2.793311 3.128078 3.798958 2.606070 14 Cl 1.916000 2.769923 2.948939 2.948176 3.762486 6 7 8 9 10 6 C 0.000000 7 H 1.093875 0.000000 8 H 1.097030 1.774995 0.000000 9 H 1.093881 1.779382 1.774979 0.000000 10 C 2.533463 2.767447 2.793825 3.487713 0.000000 11 H 2.766255 2.549432 3.128148 3.768603 1.093887 12 H 3.487652 3.768693 3.799560 4.328996 1.093885 13 H 2.795262 3.132298 2.607503 3.799980 1.097022 14 Cl 2.769856 2.947693 3.762570 2.948977 2.769917 11 12 13 14 11 H 0.000000 12 H 1.779403 0.000000 13 H 1.775023 1.774891 0.000000 14 Cl 2.949445 2.947473 3.762611 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): 4.4924268 2.8814226 2.8813001 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 237.5332913617 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.001060 -0.001858 0.000626 2 C 2 1.9255 1.100 -0.001132 -0.001844 1.526938 3 H 3 1.4430 1.100 1.017901 -0.002172 1.924620 4 H 4 1.4430 1.100 -0.535375 0.865925 1.924602 5 H 5 1.4430 1.100 -0.507741 -0.908259 1.880687 6 C 6 1.9255 1.100 -1.412708 0.067740 -0.575627 7 H 7 1.4430 1.100 -1.394045 0.118670 -1.668157 8 H 8 1.4430 1.100 -1.959301 -0.837505 -0.283664 9 H 9 1.4430 1.100 -1.956953 0.935036 -0.190700 10 C 10 1.9255 1.100 0.799691 -1.166652 -0.575348 11 H 11 1.4430 1.100 0.830986 -1.125855 -1.668026 12 H 12 1.4430 1.100 1.824359 -1.172541 -0.192456 13 H 13 1.4430 1.100 0.318138 -2.107281 -0.280764 14 Cl 14 1.9735 1.100 0.893538 1.601529 -0.547004 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006607 0.011858 -0.004070 Rot= 1.000000 0.000005 0.000002 -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= 3636603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1087 1008. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1079. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 740 76. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -618.063084564 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 0.000749466 0.001348947 -0.000464083 2 6 0.000801280 0.001443543 -0.000626843 3 1 -0.000045440 -0.000038359 0.000051787 4 1 -0.000011176 -0.000053412 0.000046432 5 1 -0.000032530 -0.000047586 -0.000292362 6 6 0.000927538 0.001435026 -0.000443383 7 1 -0.000061317 -0.000040615 0.000019709 8 1 0.000256619 -0.000067465 0.000133459 9 1 -0.000049666 -0.000054777 -0.000016095 10 6 0.000734010 0.001539222 -0.000438793 11 1 0.000001367 -0.000082377 0.000023985 12 1 -0.000020675 -0.000075651 -0.000007903 13 1 -0.000193020 0.000181347 0.000141209 14 17 -0.003056456 -0.005487842 0.001872879 ------------------------------------------------------------------- Cartesian Forces: Max 0.005487842 RMS 0.001146442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006554845 RMS 0.000874374 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 --- 0.00368 0.00418 0.00420 0.03957 0.05050 Eigenvalues --- 0.05491 0.05497 0.05803 0.05805 0.05806 Eigenvalues --- 0.07084 0.07105 0.15686 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16050 0.18625 0.18663 0.29763 0.29766 Eigenvalues --- 0.29803 0.34010 0.34018 0.34268 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34369 0.35155 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.82119070D-05 EMin= 3.67866297D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00432418 RMS(Int)= 0.00002830 Iteration 2 RMS(Cart)= 0.00003987 RMS(Int)= 0.00002078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002078 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 2.88431 -0.00082 0.00000 -0.00275 -0.00275 2.88156 R2 2.88433 -0.00082 0.00000 -0.00274 -0.00274 2.88159 R3 2.88435 -0.00082 0.00000 -0.00274 -0.00274 2.88162 R4 3.62072 -0.00655 0.00000 0.00000 0.00000 3.62072 R5 2.06714 -0.00002 0.00000 -0.00007 -0.00007 2.06707 R6 2.06714 -0.00002 0.00000 -0.00007 -0.00007 2.06706 R7 2.07300 -0.00004 0.00000 -0.00011 -0.00011 2.07290 R8 2.06712 -0.00002 0.00000 -0.00008 -0.00008 2.06705 R9 2.07309 -0.00004 0.00000 -0.00011 -0.00011 2.07298 R10 2.06714 -0.00002 0.00000 -0.00008 -0.00008 2.06706 R11 2.06715 -0.00002 0.00000 -0.00008 -0.00008 2.06707 R12 2.06714 -0.00002 0.00000 -0.00007 -0.00007 2.06707 R13 2.07307 -0.00004 0.00000 -0.00011 -0.00011 2.07296 A1 1.95789 0.00025 0.00000 0.00622 0.00614 1.96403 A2 1.95777 0.00025 0.00000 0.00624 0.00616 1.96393 A3 1.86067 -0.00028 0.00000 -0.00706 -0.00703 1.85364 A4 1.95793 0.00025 0.00000 0.00625 0.00617 1.96410 A5 1.86060 -0.00028 0.00000 -0.00701 -0.00698 1.85362 A6 1.86065 -0.00028 0.00000 -0.00703 -0.00700 1.85365 A7 1.94283 0.00016 0.00000 0.00127 0.00127 1.94410 A8 1.94289 0.00016 0.00000 0.00125 0.00125 1.94414 A9 1.89915 -0.00049 0.00000 -0.00366 -0.00366 1.89550 A10 1.89974 -0.00006 0.00000 0.00081 0.00081 1.90056 A11 1.88887 0.00012 0.00000 0.00012 0.00012 1.88899 A12 1.88883 0.00012 0.00000 0.00014 0.00014 1.88897 A13 1.94274 0.00016 0.00000 0.00128 0.00127 1.94401 A14 1.89939 -0.00049 0.00000 -0.00367 -0.00367 1.89571 A15 1.94277 0.00016 0.00000 0.00127 0.00126 1.94403 A16 1.88887 0.00012 0.00000 0.00013 0.00013 1.88899 A17 1.89973 -0.00006 0.00000 0.00081 0.00080 1.90053 A18 1.88883 0.00012 0.00000 0.00014 0.00014 1.88897 A19 1.94281 0.00016 0.00000 0.00128 0.00128 1.94408 A20 1.94276 0.00016 0.00000 0.00127 0.00127 1.94403 A21 1.89939 -0.00049 0.00000 -0.00368 -0.00368 1.89572 A22 1.89974 -0.00006 0.00000 0.00080 0.00080 1.90054 A23 1.88891 0.00012 0.00000 0.00011 0.00011 1.88902 A24 1.88870 0.00012 0.00000 0.00015 0.00015 1.88886 D1 -3.09265 0.00030 0.00000 0.00803 0.00804 -3.08461 D2 -0.96970 0.00044 0.00000 0.01083 0.01085 -0.95885 D3 1.11042 0.00037 0.00000 0.00943 0.00945 1.11986 D4 0.96822 -0.00045 0.00000 -0.01073 -0.01074 0.95748 D5 3.09118 -0.00030 0.00000 -0.00792 -0.00793 3.08325 D6 -1.11189 -0.00037 0.00000 -0.00932 -0.00933 -1.12123 D7 -1.06221 -0.00007 0.00000 -0.00134 -0.00135 -1.06356 D8 1.06074 0.00007 0.00000 0.00146 0.00146 1.06220 D9 3.14085 -0.00000 0.00000 0.00006 0.00006 3.14091 D10 3.09075 -0.00030 0.00000 -0.00786 -0.00787 3.08287 D11 -1.11223 -0.00037 0.00000 -0.00927 -0.00928 -1.12151 D12 0.96796 -0.00044 0.00000 -0.01067 -0.01068 0.95727 D13 -0.97021 0.00044 0.00000 0.01089 0.01090 -0.95931 D14 1.10999 0.00037 0.00000 0.00948 0.00950 1.11949 D15 -3.09300 0.00030 0.00000 0.00808 0.00809 -3.08491 D16 1.06026 0.00007 0.00000 0.00154 0.00155 1.06181 D17 3.14047 0.00000 0.00000 0.00014 0.00014 3.14061 D18 -1.06253 -0.00007 0.00000 -0.00126 -0.00127 -1.06379 D19 -3.09362 0.00030 0.00000 0.00806 0.00807 -3.08555 D20 -0.97077 0.00044 0.00000 0.01087 0.01088 -0.95989 D21 1.10926 0.00037 0.00000 0.00949 0.00950 1.11876 D22 0.96727 -0.00044 0.00000 -0.01068 -0.01069 0.95658 D23 3.09012 -0.00030 0.00000 -0.00787 -0.00788 3.08224 D24 -1.11303 -0.00037 0.00000 -0.00925 -0.00926 -1.12230 D25 -1.06317 -0.00007 0.00000 -0.00134 -0.00134 -1.06452 D26 1.05968 0.00007 0.00000 0.00147 0.00147 1.06115 D27 3.13971 -0.00000 0.00000 0.00008 0.00008 3.13979 Item Value Threshold Converged? Maximum Force 0.000819 0.000450 NO RMS Force 0.000308 0.000300 NO Maximum Displacement 0.015769 0.001800 NO RMS Displacement 0.004309 0.001200 NO Predicted change in Energy=-4.474028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005714 -0.010203 0.003466 2 6 0 -0.000583 -0.000865 1.528287 3 1 0 1.019262 -0.000136 1.923775 4 1 0 -0.534456 0.868097 1.923729 5 1 0 -0.506534 -0.906225 1.885489 6 6 0 -1.413737 0.068796 -0.576586 7 1 0 -1.392724 0.120534 -1.668994 8 1 0 -1.963274 -0.835144 -0.286328 9 1 0 -1.955707 0.937280 -0.191237 10 6 0 0.801136 -1.166962 -0.576341 11 1 0 0.832054 -1.123623 -1.668889 12 1 0 1.825559 -1.170401 -0.192876 13 1 0 0.322120 -2.109412 -0.283657 14 17 0 0.888896 1.593197 -0.544109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524858 0.000000 3 H 2.176755 1.093844 0.000000 4 H 2.176784 1.093842 1.779851 0.000000 5 H 2.143755 1.096931 1.774970 1.774954 0.000000 6 C 1.524871 2.536207 3.489419 2.768319 2.799195 7 H 2.176698 3.489326 4.328999 3.768704 3.804460 8 H 2.143957 2.800180 3.804907 3.134789 2.616091 9 H 2.176719 2.767560 3.768617 2.549083 3.132316 10 C 1.524885 2.536137 2.767606 3.489358 2.799748 11 H 2.176771 3.489384 3.768886 4.329111 3.804298 12 H 2.176733 2.768575 2.549479 3.768973 3.134971 13 H 2.143967 2.798794 3.131742 3.804187 2.615248 14 Cl 1.916000 2.761707 2.940434 2.939715 3.754634 6 7 8 9 10 6 C 0.000000 7 H 1.093834 0.000000 8 H 1.096973 1.774997 0.000000 9 H 1.093841 1.779828 1.774989 0.000000 10 C 2.536289 2.768494 2.799316 3.489459 0.000000 11 H 2.767412 2.549033 3.131862 3.768606 1.093845 12 H 3.489395 3.768658 3.804784 4.329006 1.093846 13 H 2.800642 3.135683 2.616637 3.805177 1.096964 14 Cl 2.761697 2.939370 3.754753 2.940496 2.761742 11 12 13 14 11 H 0.000000 12 H 1.779847 0.000000 13 H 1.775016 1.774911 0.000000 14 Cl 2.940999 2.939077 3.754781 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): 4.4837106 2.8951015 2.8949725 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 237.7725041177 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.005714 -0.010203 0.003466 2 C 2 1.9255 1.100 -0.000583 -0.000865 1.528287 3 H 3 1.4430 1.100 1.019262 -0.000136 1.923775 4 H 4 1.4430 1.100 -0.534456 0.868097 1.923729 5 H 5 1.4430 1.100 -0.506534 -0.906225 1.885489 6 C 6 1.9255 1.100 -1.413737 0.068796 -0.576586 7 H 7 1.4430 1.100 -1.392724 0.120534 -1.668994 8 H 8 1.4430 1.100 -1.963274 -0.835144 -0.286328 9 H 9 1.4430 1.100 -1.955707 0.937280 -0.191237 10 C 10 1.9255 1.100 0.801136 -1.166962 -0.576341 11 H 11 1.4430 1.100 0.832054 -1.123623 -1.668889 12 H 12 1.4430 1.100 1.825559 -1.170401 -0.192876 13 H 13 1.4430 1.100 0.322120 -2.109412 -0.283657 14 Cl 14 1.9735 1.100 0.888896 1.593197 -0.544109 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.93D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.003505 -0.006292 0.002165 Rot= 1.000000 -0.000006 0.000002 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= 3623403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1080. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1079 727. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 658 279. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -618.063125004 A.U. after 8 cycles NFock= 8 Conv=0.50D-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 0.002465361 0.004419303 -0.001512199 2 6 0.000034910 0.000068184 -0.000292736 3 1 -0.000073846 -0.000038228 -0.000076769 4 1 0.000003793 -0.000077169 -0.000080057 5 1 -0.000076583 -0.000123923 0.000181186 6 6 0.000291995 0.000056649 0.000075660 7 1 0.000047684 -0.000046071 0.000091561 8 1 -0.000202860 -0.000122198 -0.000007480 9 1 0.000072378 -0.000083744 0.000018304 10 6 -0.000107099 0.000272366 0.000083287 11 1 -0.000061119 0.000008772 0.000095033 12 1 -0.000110314 0.000013022 0.000026622 13 1 0.000003303 -0.000238828 -0.000000828 14 17 -0.002287603 -0.004108136 0.001398416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004419303 RMS 0.001117848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004905654 RMS 0.000620968 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= -4.04D-05 DEPred=-4.47D-05 R= 9.04D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3272D-01 Trust test= 9.04D-01 RLast= 4.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.04147 0.05048 Eigenvalues --- 0.05477 0.05483 0.05823 0.05825 0.05826 Eigenvalues --- 0.07144 0.07165 0.15891 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16869 0.18786 0.18824 0.28429 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34262 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.14753267D-06 EMin= 3.67896111D-03 Quartic linear search produced a step of -0.07436. Iteration 1 RMS(Cart)= 0.00065418 RMS(Int)= 0.00000148 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000147 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 2.88156 -0.00027 0.00020 -0.00110 -0.00090 2.88066 R2 2.88159 -0.00027 0.00020 -0.00111 -0.00091 2.88068 R3 2.88162 -0.00027 0.00020 -0.00111 -0.00090 2.88071 R4 3.62072 -0.00491 0.00000 0.00000 0.00000 3.62072 R5 2.06707 -0.00010 0.00001 -0.00026 -0.00026 2.06681 R6 2.06706 -0.00009 0.00001 -0.00026 -0.00026 2.06680 R7 2.07290 0.00020 0.00001 0.00052 0.00053 2.07343 R8 2.06705 -0.00010 0.00001 -0.00026 -0.00026 2.06679 R9 2.07298 0.00020 0.00001 0.00053 0.00053 2.07351 R10 2.06706 -0.00009 0.00001 -0.00026 -0.00026 2.06680 R11 2.06707 -0.00009 0.00001 -0.00026 -0.00025 2.06681 R12 2.06707 -0.00009 0.00001 -0.00026 -0.00026 2.06681 R13 2.07296 0.00020 0.00001 0.00052 0.00053 2.07349 A1 1.96403 -0.00002 -0.00046 0.00009 -0.00036 1.96367 A2 1.96393 -0.00002 -0.00046 0.00011 -0.00035 1.96358 A3 1.85364 0.00003 0.00052 -0.00011 0.00041 1.85405 A4 1.96410 -0.00002 -0.00046 0.00013 -0.00032 1.96377 A5 1.85362 0.00002 0.00052 -0.00013 0.00038 1.85401 A6 1.85365 0.00002 0.00052 -0.00014 0.00038 1.85404 A7 1.94410 -0.00008 -0.00009 -0.00038 -0.00048 1.94362 A8 1.94414 -0.00008 -0.00009 -0.00039 -0.00048 1.94366 A9 1.89550 0.00020 0.00027 0.00085 0.00112 1.89661 A10 1.90056 0.00008 -0.00006 0.00045 0.00039 1.90095 A11 1.88899 -0.00005 -0.00001 -0.00026 -0.00027 1.88872 A12 1.88897 -0.00005 -0.00001 -0.00027 -0.00028 1.88869 A13 1.94401 -0.00008 -0.00009 -0.00039 -0.00048 1.94353 A14 1.89571 0.00020 0.00027 0.00086 0.00113 1.89684 A15 1.94403 -0.00008 -0.00009 -0.00039 -0.00049 1.94355 A16 1.88899 -0.00005 -0.00001 -0.00025 -0.00026 1.88873 A17 1.90053 0.00008 -0.00006 0.00045 0.00039 1.90093 A18 1.88897 -0.00006 -0.00001 -0.00028 -0.00029 1.88868 A19 1.94408 -0.00008 -0.00010 -0.00039 -0.00048 1.94360 A20 1.94403 -0.00008 -0.00009 -0.00040 -0.00050 1.94353 A21 1.89572 0.00021 0.00027 0.00088 0.00115 1.89686 A22 1.90054 0.00008 -0.00006 0.00045 0.00039 1.90093 A23 1.88902 -0.00006 -0.00001 -0.00026 -0.00027 1.88875 A24 1.88886 -0.00006 -0.00001 -0.00028 -0.00029 1.88857 D1 -3.08461 -0.00002 -0.00060 0.00003 -0.00056 -3.08518 D2 -0.95885 -0.00004 -0.00081 0.00007 -0.00073 -0.95958 D3 1.11986 -0.00003 -0.00070 0.00005 -0.00065 1.11921 D4 0.95748 0.00004 0.00080 -0.00032 0.00048 0.95797 D5 3.08325 0.00002 0.00059 -0.00028 0.00031 3.08356 D6 -1.12123 0.00003 0.00069 -0.00030 0.00039 -1.12083 D7 -1.06356 0.00001 0.00010 -0.00014 -0.00004 -1.06360 D8 1.06220 -0.00001 -0.00011 -0.00010 -0.00021 1.06199 D9 3.14091 -0.00000 -0.00000 -0.00013 -0.00013 3.14078 D10 3.08287 0.00002 0.00059 -0.00010 0.00049 3.08336 D11 -1.12151 0.00003 0.00069 -0.00009 0.00060 -1.12092 D12 0.95727 0.00004 0.00079 -0.00013 0.00067 0.95794 D13 -0.95931 -0.00004 -0.00081 0.00024 -0.00057 -0.95988 D14 1.11949 -0.00003 -0.00071 0.00024 -0.00046 1.11903 D15 -3.08491 -0.00002 -0.00060 0.00021 -0.00039 -3.08530 D16 1.06181 -0.00001 -0.00011 0.00007 -0.00005 1.06176 D17 3.14061 0.00000 -0.00001 0.00007 0.00006 3.14067 D18 -1.06379 0.00001 0.00009 0.00003 0.00013 -1.06366 D19 -3.08555 -0.00002 -0.00060 0.00002 -0.00058 -3.08613 D20 -0.95989 -0.00004 -0.00081 0.00004 -0.00077 -0.96066 D21 1.11876 -0.00004 -0.00071 0.00002 -0.00069 1.11806 D22 0.95658 0.00004 0.00079 -0.00031 0.00048 0.95707 D23 3.08224 0.00002 0.00059 -0.00029 0.00030 3.08254 D24 -1.12230 0.00003 0.00069 -0.00032 0.00037 -1.12192 D25 -1.06452 0.00001 0.00010 -0.00014 -0.00004 -1.06456 D26 1.06115 -0.00001 -0.00011 -0.00012 -0.00023 1.06092 D27 3.13979 -0.00000 -0.00001 -0.00014 -0.00015 3.13964 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001762 0.001800 YES RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-1.333437D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 -DE/DX = -0.0003 ! ! R2 R(1,6) 1.5249 -DE/DX = -0.0003 ! ! R3 R(1,10) 1.5249 -DE/DX = -0.0003 ! ! R4 R(1,14) 1.916 -DE/DX = -0.0049 ! ! R5 R(2,3) 1.0938 -DE/DX = -0.0001 ! ! R6 R(2,4) 1.0938 -DE/DX = -0.0001 ! ! R7 R(2,5) 1.0969 -DE/DX = 0.0002 ! ! R8 R(6,7) 1.0938 -DE/DX = -0.0001 ! ! R9 R(6,8) 1.097 -DE/DX = 0.0002 ! ! R10 R(6,9) 1.0938 -DE/DX = -0.0001 ! ! R11 R(10,11) 1.0938 -DE/DX = -0.0001 ! ! R12 R(10,12) 1.0938 -DE/DX = -0.0001 ! ! R13 R(10,13) 1.097 -DE/DX = 0.0002 ! ! A1 A(2,1,6) 112.5305 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.5249 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.2058 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.5345 -DE/DX = 0.0 ! ! A5 A(6,1,14) 106.2047 -DE/DX = 0.0 ! ! A6 A(10,1,14) 106.2066 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3886 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 111.391 -DE/DX = -0.0001 ! ! A9 A(1,2,5) 108.6039 -DE/DX = 0.0002 ! ! A10 A(3,2,4) 108.8938 -DE/DX = 0.0001 ! ! A11 A(3,2,5) 108.2312 -DE/DX = -0.0001 ! ! A12 A(4,2,5) 108.2299 -DE/DX = -0.0001 ! ! A13 A(1,6,7) 111.3836 -DE/DX = -0.0001 ! ! A14 A(1,6,8) 108.6162 -DE/DX = 0.0002 ! ! A15 A(1,6,9) 111.3849 -DE/DX = -0.0001 ! ! A16 A(7,6,8) 108.2313 -DE/DX = -0.0001 ! ! A17 A(7,6,9) 108.8925 -DE/DX = 0.0001 ! ! A18 A(8,6,9) 108.2301 -DE/DX = -0.0001 ! ! A19 A(1,10,11) 111.3878 -DE/DX = -0.0001 ! ! A20 A(1,10,12) 111.3847 -DE/DX = -0.0001 ! ! A21 A(1,10,13) 108.6165 -DE/DX = 0.0002 ! ! A22 A(11,10,12) 108.8931 -DE/DX = 0.0001 ! ! A23 A(11,10,13) 108.2328 -DE/DX = -0.0001 ! ! A24 A(12,10,13) 108.2234 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) -176.7353 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.938 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.1633 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.8598 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 176.6571 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.2416 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -60.9375 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.8598 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9611 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 176.6356 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -64.258 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 54.8478 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -54.9644 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.142 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -176.7523 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.8371 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9435 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -60.9508 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -176.789 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -54.9976 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 64.1 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 54.8081 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 176.5996 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -64.3029 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -60.9923 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.7992 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8967 -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 -0.006459 -0.011537 0.003918 2 6 0 -0.001642 -0.002745 1.528266 3 1 0 1.018183 -0.002197 1.923429 4 1 0 -0.535455 0.866237 1.923368 5 1 0 -0.507714 -0.908054 1.886293 6 6 0 -1.414169 0.066915 -0.575707 7 1 0 -1.392845 0.118553 -1.667978 8 1 0 -1.964519 -0.836962 -0.285726 9 1 0 -1.955814 0.935368 -0.190219 10 6 0 0.799779 -1.168307 -0.575463 11 1 0 0.830377 -1.124801 -1.667880 12 1 0 1.824031 -1.171404 -0.191928 13 1 0 0.321328 -2.111435 -0.282990 14 17 0 0.901217 1.615301 -0.551655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524381 0.000000 3 H 2.175891 1.093708 0.000000 4 H 2.175917 1.093706 1.779879 0.000000 5 H 2.144373 1.097212 1.774913 1.774895 0.000000 6 C 1.524391 2.535111 3.488093 2.767026 2.798869 7 H 2.175827 3.487998 4.327336 3.767215 3.803974 8 H 2.144580 2.799888 3.804433 3.134200 2.616295 9 H 2.175845 2.766231 3.767120 2.547439 3.131629 10 C 1.524408 2.535051 2.766219 3.488033 2.799555 11 H 2.175904 3.488067 3.767360 4.327446 3.803894 12 H 2.175854 2.767293 2.547777 3.767444 3.134548 13 H 2.144606 2.798487 3.130939 3.803765 2.615573 14 Cl 1.944000 2.785552 2.959057 2.958186 3.781004 6 7 8 9 10 6 C 0.000000 7 H 1.093698 0.000000 8 H 1.097255 1.774948 0.000000 9 H 1.093706 1.779857 1.774923 0.000000 10 C 2.535220 2.767164 2.799122 3.488145 0.000000 11 H 2.766047 2.547282 3.131237 3.767047 1.093711 12 H 3.488074 3.767095 3.804440 4.327323 1.093710 13 H 2.800507 3.135192 2.617133 3.804864 1.097245 14 Cl 2.785514 2.957896 3.781105 2.958981 2.785557 11 12 13 14 11 H 0.000000 12 H 1.779875 0.000000 13 H 1.774964 1.774844 0.000000 14 Cl 2.959583 2.957484 3.781140 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): 4.4871880 2.8498451 2.8497036 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 236.7308605487 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.006459 -0.011537 0.003918 2 C 2 1.9255 1.100 -0.001642 -0.002745 1.528266 3 H 3 1.4430 1.100 1.018183 -0.002197 1.923429 4 H 4 1.4430 1.100 -0.535455 0.866237 1.923368 5 H 5 1.4430 1.100 -0.507714 -0.908054 1.886293 6 C 6 1.9255 1.100 -1.414169 0.066915 -0.575707 7 H 7 1.4430 1.100 -1.392845 0.118553 -1.667978 8 H 8 1.4430 1.100 -1.964519 -0.836962 -0.285726 9 H 9 1.4430 1.100 -1.955814 0.935368 -0.190219 10 C 10 1.9255 1.100 0.799779 -1.168307 -0.575463 11 H 11 1.4430 1.100 0.830377 -1.124801 -1.667880 12 H 12 1.4430 1.100 1.824031 -1.171404 -0.191928 13 H 13 1.4430 1.100 0.321328 -2.111435 -0.282990 14 Cl 14 1.9735 1.100 0.901217 1.615301 -0.551655 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006773 0.012148 -0.004153 Rot= 1.000000 -0.000001 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= 3649827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 813 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1080 1041. Error on total polarization charges = 0.00895 SCF Done: E(RB3LYP) = -618.062706650 A.U. after 8 cycles NFock= 8 Conv=0.63D-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 0.002740711 0.004916577 -0.001681234 2 6 0.000801322 0.001440876 -0.000654632 3 1 -0.000044294 -0.000044252 0.000069085 4 1 -0.000017915 -0.000057417 0.000065281 5 1 -0.000035841 -0.000051658 -0.000265277 6 6 0.000955109 0.001432098 -0.000431980 7 1 -0.000077738 -0.000046615 0.000011742 8 1 0.000226959 -0.000071725 0.000125503 9 1 -0.000068595 -0.000057604 -0.000016460 10 6 0.000716022 0.001561807 -0.000427015 11 1 0.000003673 -0.000099811 0.000015801 12 1 -0.000012545 -0.000093652 -0.000008345 13 1 -0.000179729 0.000153898 0.000134337 14 17 -0.005007140 -0.008982522 0.003063194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008982522 RMS 0.001947863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010730343 RMS 0.001373316 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 --- 0.00368 0.00418 0.00420 0.04148 0.05049 Eigenvalues --- 0.05481 0.05487 0.05818 0.05820 0.05822 Eigenvalues --- 0.07141 0.07161 0.15893 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16024 Eigenvalues --- 0.16870 0.18777 0.18815 0.28430 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34262 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.00215983D-05 EMin= 3.67889389D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00413414 RMS(Int)= 0.00002488 Iteration 2 RMS(Cart)= 0.00003516 RMS(Int)= 0.00001751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001751 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 2.88066 -0.00077 0.00000 -0.00346 -0.00346 2.87720 R2 2.88068 -0.00077 0.00000 -0.00346 -0.00346 2.87722 R3 2.88071 -0.00077 0.00000 -0.00345 -0.00345 2.87726 R4 3.67363 -0.01073 0.00000 0.00000 0.00000 3.67363 R5 2.06681 -0.00002 0.00000 -0.00030 -0.00030 2.06650 R6 2.06680 -0.00002 0.00000 -0.00031 -0.00031 2.06650 R7 2.07343 -0.00003 0.00000 0.00045 0.00045 2.07388 R8 2.06679 -0.00002 0.00000 -0.00031 -0.00031 2.06648 R9 2.07351 -0.00002 0.00000 0.00046 0.00046 2.07397 R10 2.06680 -0.00002 0.00000 -0.00031 -0.00031 2.06650 R11 2.06681 -0.00002 0.00000 -0.00030 -0.00030 2.06651 R12 2.06681 -0.00002 0.00000 -0.00030 -0.00030 2.06651 R13 2.07349 -0.00002 0.00000 0.00045 0.00045 2.07395 A1 1.96367 0.00023 0.00000 0.00560 0.00552 1.96920 A2 1.96358 0.00023 0.00000 0.00562 0.00555 1.96913 A3 1.85405 -0.00027 0.00000 -0.00645 -0.00642 1.84763 A4 1.96377 0.00024 0.00000 0.00567 0.00559 1.96937 A5 1.85401 -0.00027 0.00000 -0.00646 -0.00643 1.84757 A6 1.85404 -0.00027 0.00000 -0.00647 -0.00644 1.84759 A7 1.94362 0.00017 0.00000 0.00090 0.00090 1.94452 A8 1.94366 0.00017 0.00000 0.00088 0.00088 1.94454 A9 1.89661 -0.00047 0.00000 -0.00240 -0.00240 1.89421 A10 1.90095 -0.00007 0.00000 0.00114 0.00114 1.90209 A11 1.88872 0.00010 0.00000 -0.00030 -0.00030 1.88842 A12 1.88869 0.00010 0.00000 -0.00031 -0.00031 1.88839 A13 1.94353 0.00017 0.00000 0.00089 0.00089 1.94442 A14 1.89684 -0.00046 0.00000 -0.00237 -0.00237 1.89447 A15 1.94355 0.00017 0.00000 0.00087 0.00087 1.94442 A16 1.88873 0.00009 0.00000 -0.00029 -0.00029 1.88845 A17 1.90093 -0.00007 0.00000 0.00113 0.00113 1.90206 A18 1.88868 0.00009 0.00000 -0.00031 -0.00031 1.88837 A19 1.94360 0.00017 0.00000 0.00089 0.00089 1.94450 A20 1.94353 0.00017 0.00000 0.00087 0.00087 1.94440 A21 1.89686 -0.00046 0.00000 -0.00236 -0.00236 1.89450 A22 1.90093 -0.00007 0.00000 0.00113 0.00113 1.90206 A23 1.88875 0.00009 0.00000 -0.00031 -0.00031 1.88845 A24 1.88857 0.00009 0.00000 -0.00031 -0.00031 1.88826 D1 -3.08518 0.00029 0.00000 0.00733 0.00734 -3.07783 D2 -0.95958 0.00044 0.00000 0.01005 0.01007 -0.94952 D3 1.11921 0.00037 0.00000 0.00868 0.00869 1.12790 D4 0.95797 -0.00044 0.00000 -0.01009 -0.01010 0.94786 D5 3.08356 -0.00029 0.00000 -0.00737 -0.00738 3.07618 D6 -1.12083 -0.00037 0.00000 -0.00874 -0.00875 -1.12958 D7 -1.06360 -0.00008 0.00000 -0.00138 -0.00138 -1.06498 D8 1.06199 0.00007 0.00000 0.00134 0.00134 1.06333 D9 3.14078 -0.00000 0.00000 -0.00003 -0.00003 3.14076 D10 3.08336 -0.00029 0.00000 -0.00721 -0.00722 3.07615 D11 -1.12092 -0.00036 0.00000 -0.00853 -0.00854 -1.12946 D12 0.95794 -0.00044 0.00000 -0.00990 -0.00991 0.94803 D13 -0.95988 0.00044 0.00000 0.01019 0.01020 -0.94967 D14 1.11903 0.00036 0.00000 0.00887 0.00888 1.12791 D15 -3.08530 0.00029 0.00000 0.00750 0.00751 -3.07779 D16 1.06176 0.00007 0.00000 0.00150 0.00150 1.06326 D17 3.14067 -0.00000 0.00000 0.00018 0.00018 3.14084 D18 -1.06366 -0.00007 0.00000 -0.00119 -0.00119 -1.06486 D19 -3.08613 0.00029 0.00000 0.00723 0.00724 -3.07889 D20 -0.96066 0.00044 0.00000 0.00992 0.00993 -0.95073 D21 1.11806 0.00036 0.00000 0.00856 0.00858 1.12664 D22 0.95707 -0.00044 0.00000 -0.01016 -0.01017 0.94689 D23 3.08254 -0.00029 0.00000 -0.00747 -0.00748 3.07506 D24 -1.12192 -0.00037 0.00000 -0.00882 -0.00883 -1.13076 D25 -1.06456 -0.00008 0.00000 -0.00147 -0.00147 -1.06603 D26 1.06092 0.00007 0.00000 0.00122 0.00122 1.06214 D27 3.13964 -0.00000 0.00000 -0.00013 -0.00013 3.13950 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.014616 0.001800 NO RMS Displacement 0.004125 0.001200 NO Predicted change in Energy=-4.007645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010770 -0.019271 0.006546 2 6 0 -0.001214 -0.001967 1.528968 3 1 0 1.019334 -0.000607 1.921813 4 1 0 -0.534694 0.868081 1.921720 5 1 0 -0.506719 -0.906199 1.891225 6 6 0 -1.414635 0.067793 -0.576350 7 1 0 -1.390852 0.120068 -1.668376 8 1 0 -1.968751 -0.834712 -0.288361 9 1 0 -1.953869 0.937303 -0.190319 10 6 0 0.800782 -1.168240 -0.576125 11 1 0 0.830654 -1.122298 -1.668301 12 1 0 1.824655 -1.168732 -0.192026 13 1 0 0.325471 -2.113862 -0.285689 14 17 0 0.896908 1.607575 -0.548997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522551 0.000000 3 H 2.174790 1.093547 0.000000 4 H 2.174806 1.093544 1.780343 0.000000 5 H 2.141173 1.097452 1.774787 1.774762 0.000000 6 C 1.522559 2.536728 3.488510 2.766787 2.803908 7 H 2.174719 3.488409 4.325854 3.765810 3.808632 8 H 2.141402 2.804880 3.809101 3.136954 2.625499 9 H 2.174723 2.766051 3.765728 2.545497 3.134575 10 C 1.522581 2.536692 2.766013 3.488457 2.804647 11 H 2.174805 3.488506 3.765994 4.325972 3.808608 12 H 2.174736 2.767120 2.545854 3.766039 3.137541 13 H 2.141441 2.803534 3.133745 3.808480 2.624871 14 Cl 1.944000 2.777623 2.950617 2.949708 3.774111 6 7 8 9 10 6 C 0.000000 7 H 1.093536 0.000000 8 H 1.097496 1.774828 0.000000 9 H 1.093544 1.780313 1.774787 0.000000 10 C 2.536898 2.766949 2.804347 3.488590 0.000000 11 H 2.765864 2.545302 3.134264 3.765628 1.093550 12 H 3.488510 3.765647 3.809301 4.325809 1.093548 13 H 2.805722 3.138157 2.626725 3.809736 1.097486 14 Cl 2.777573 2.949497 3.774215 2.950397 2.777612 11 12 13 14 11 H 0.000000 12 H 1.780332 0.000000 13 H 1.774831 1.774710 0.000000 14 Cl 2.951176 2.948902 3.774251 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): 4.4820826 2.8629677 2.8627839 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 236.9887812211 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.010770 -0.019271 0.006546 2 C 2 1.9255 1.100 -0.001214 -0.001967 1.528968 3 H 3 1.4430 1.100 1.019334 -0.000607 1.921813 4 H 4 1.4430 1.100 -0.534694 0.868081 1.921720 5 H 5 1.4430 1.100 -0.506719 -0.906199 1.891225 6 C 6 1.9255 1.100 -1.414635 0.067793 -0.576350 7 H 7 1.4430 1.100 -1.390852 0.120068 -1.668376 8 H 8 1.4430 1.100 -1.968751 -0.834712 -0.288361 9 H 9 1.4430 1.100 -1.953869 0.937303 -0.190319 10 C 10 1.9255 1.100 0.800782 -1.168240 -0.576125 11 H 11 1.4430 1.100 0.830654 -1.122298 -1.668301 12 H 12 1.4430 1.100 1.824655 -1.168732 -0.192026 13 H 13 1.4430 1.100 0.325471 -2.113862 -0.285689 14 Cl 14 1.9735 1.100 0.896908 1.607575 -0.548997 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003239 -0.005809 0.001983 Rot= 1.000000 -0.000004 0.000002 -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= 3630000. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 1.44D-15 for 1099 1058. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1099. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 1098 1095. Error on total polarization charges = 0.00895 SCF Done: E(RB3LYP) = -618.062747621 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 0.004257476 0.007630861 -0.002607352 2 6 0.000030795 0.000060192 -0.000049134 3 1 -0.000002681 -0.000007092 0.000025067 4 1 -0.000007459 -0.000000580 0.000021469 5 1 -0.000005255 0.000002218 0.000021225 6 6 0.000061670 0.000058535 -0.000012766 7 1 -0.000019203 -0.000009035 -0.000010179 8 1 -0.000023448 -0.000002148 -0.000007343 9 1 -0.000023217 -0.000003204 -0.000006308 10 6 0.000015749 0.000079388 -0.000005988 11 1 0.000005253 -0.000028464 -0.000006016 12 1 0.000009144 -0.000026529 0.000001841 13 1 0.000009635 -0.000023177 0.000000222 14 17 -0.004308460 -0.007730964 0.002635263 ------------------------------------------------------------------- Cartesian Forces: Max 0.007730964 RMS 0.002002715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009234457 RMS 0.001154406 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= -4.10D-05 DEPred=-4.01D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D-01 1.2294D-01 Trust test= 1.02D+00 RLast= 4.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.04001 0.05034 Eigenvalues --- 0.05470 0.05476 0.05832 0.05834 0.05836 Eigenvalues --- 0.07196 0.07216 0.15851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16957 0.18926 0.18964 0.28580 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.68444638D-08 EMin= 3.67911368D-03 Quartic linear search produced a step of 0.02752. Iteration 1 RMS(Cart)= 0.00027406 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000004 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 2.87720 0.00002 -0.00010 0.00014 0.00005 2.87725 R2 2.87722 0.00002 -0.00010 0.00014 0.00005 2.87727 R3 2.87726 0.00002 -0.00010 0.00014 0.00005 2.87731 R4 3.67363 -0.00923 0.00000 0.00000 0.00000 3.67363 R5 2.06650 0.00001 -0.00001 0.00003 0.00002 2.06652 R6 2.06650 0.00001 -0.00001 0.00003 0.00002 2.06652 R7 2.07388 0.00001 0.00001 0.00003 0.00004 2.07393 R8 2.06648 0.00001 -0.00001 0.00002 0.00001 2.06650 R9 2.07397 0.00001 0.00001 0.00004 0.00005 2.07402 R10 2.06650 0.00001 -0.00001 0.00003 0.00002 2.06652 R11 2.06651 0.00001 -0.00001 0.00003 0.00002 2.06653 R12 2.06651 0.00001 -0.00001 0.00003 0.00002 2.06653 R13 2.07395 0.00001 0.00001 0.00004 0.00005 2.07400 A1 1.96920 0.00001 0.00015 0.00004 0.00019 1.96939 A2 1.96913 0.00001 0.00015 0.00003 0.00019 1.96932 A3 1.84763 -0.00001 -0.00018 -0.00004 -0.00022 1.84741 A4 1.96937 0.00001 0.00015 0.00006 0.00021 1.96958 A5 1.84757 -0.00001 -0.00018 -0.00006 -0.00024 1.84733 A6 1.84759 -0.00001 -0.00018 -0.00006 -0.00024 1.84736 A7 1.94452 0.00002 0.00002 0.00014 0.00017 1.94468 A8 1.94454 0.00003 0.00002 0.00014 0.00017 1.94471 A9 1.89421 0.00001 -0.00007 0.00015 0.00008 1.89429 A10 1.90209 -0.00002 0.00003 -0.00007 -0.00004 1.90205 A11 1.88842 -0.00002 -0.00001 -0.00019 -0.00019 1.88823 A12 1.88839 -0.00002 -0.00001 -0.00019 -0.00020 1.88819 A13 1.94442 0.00002 0.00002 0.00013 0.00015 1.94457 A14 1.89447 0.00002 -0.00007 0.00018 0.00011 1.89458 A15 1.94442 0.00002 0.00002 0.00013 0.00015 1.94457 A16 1.88845 -0.00002 -0.00001 -0.00018 -0.00019 1.88826 A17 1.90206 -0.00002 0.00003 -0.00008 -0.00004 1.90201 A18 1.88837 -0.00002 -0.00001 -0.00020 -0.00020 1.88817 A19 1.94450 0.00002 0.00002 0.00013 0.00016 1.94465 A20 1.94440 0.00002 0.00002 0.00013 0.00015 1.94455 A21 1.89450 0.00002 -0.00006 0.00018 0.00012 1.89462 A22 1.90206 -0.00002 0.00003 -0.00008 -0.00004 1.90202 A23 1.88845 -0.00002 -0.00001 -0.00018 -0.00019 1.88826 A24 1.88826 -0.00003 -0.00001 -0.00021 -0.00022 1.88804 D1 -3.07783 0.00001 0.00020 -0.00009 0.00011 -3.07773 D2 -0.94952 0.00002 0.00028 0.00001 0.00029 -0.94923 D3 1.12790 0.00001 0.00024 -0.00004 0.00020 1.12810 D4 0.94786 -0.00002 -0.00028 -0.00025 -0.00053 0.94734 D5 3.07618 -0.00001 -0.00020 -0.00014 -0.00035 3.07583 D6 -1.12958 -0.00001 -0.00024 -0.00020 -0.00044 -1.13002 D7 -1.06498 -0.00001 -0.00004 -0.00017 -0.00021 -1.06519 D8 1.06333 0.00000 0.00004 -0.00006 -0.00003 1.06331 D9 3.14076 -0.00000 -0.00000 -0.00012 -0.00012 3.14064 D10 3.07615 -0.00001 -0.00020 -0.00013 -0.00033 3.07581 D11 -1.12946 -0.00001 -0.00024 -0.00017 -0.00040 -1.12986 D12 0.94803 -0.00002 -0.00027 -0.00022 -0.00049 0.94754 D13 -0.94967 0.00002 0.00028 0.00001 0.00029 -0.94939 D14 1.12791 0.00001 0.00024 -0.00003 0.00022 1.12812 D15 -3.07779 0.00001 0.00021 -0.00008 0.00013 -3.07766 D16 1.06326 0.00000 0.00004 -0.00007 -0.00003 1.06323 D17 3.14084 -0.00000 0.00000 -0.00010 -0.00010 3.14074 D18 -1.06486 -0.00001 -0.00003 -0.00016 -0.00019 -1.06505 D19 -3.07889 0.00001 0.00020 -0.00020 0.00000 -3.07889 D20 -0.95073 0.00002 0.00027 -0.00011 0.00016 -0.95056 D21 1.12664 0.00001 0.00024 -0.00017 0.00006 1.12670 D22 0.94689 -0.00002 -0.00028 -0.00034 -0.00062 0.94627 D23 3.07506 -0.00001 -0.00021 -0.00025 -0.00046 3.07460 D24 -1.13076 -0.00001 -0.00024 -0.00032 -0.00056 -1.13132 D25 -1.06603 -0.00000 -0.00004 -0.00026 -0.00030 -1.06633 D26 1.06214 0.00000 0.00003 -0.00018 -0.00014 1.06200 D27 3.13950 -0.00000 -0.00000 -0.00024 -0.00024 3.13926 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000989 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-7.740287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5226 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5226 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5226 -DE/DX = 0.0 ! ! R4 R(1,14) 1.944 -DE/DX = -0.0092 ! ! R5 R(2,3) 1.0935 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0935 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0975 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0935 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0975 -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) 1.0975 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8267 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.8229 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.8612 -DE/DX = 0.0 ! ! A4 A(6,1,10) 112.8365 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.858 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.8593 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4126 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4141 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.5303 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.9817 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1987 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1966 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.407 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.545 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4068 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1999 -DE/DX = 0.0 ! ! A17 A(7,6,9) 108.9799 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1957 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.4114 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.406 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.5471 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.9803 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.2 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1893 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -176.3469 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -54.4034 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 64.6241 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 54.3087 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 176.2522 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -64.7204 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.0189 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.9246 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.952 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 176.2502 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -64.7132 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 54.3181 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -54.4123 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 64.6243 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -176.3445 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 60.9204 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.957 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.0118 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -176.4076 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -54.4725 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 64.5517 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 54.253 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 176.1881 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -64.7877 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.0789 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.8562 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8804 -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 -0.011833 -0.021172 0.007190 2 6 0 -0.002123 -0.003573 1.529633 3 1 0 1.018405 -0.002350 1.922553 4 1 0 -0.535506 0.866520 1.922444 5 1 0 -0.507701 -0.907665 1.892207 6 6 0 -1.415639 0.066217 -0.575865 7 1 0 -1.391889 0.118603 -1.667895 8 1 0 -1.970047 -0.836227 -0.288141 9 1 0 -1.954945 0.935666 -0.189775 10 6 0 0.799970 -1.169931 -0.575615 11 1 0 0.829698 -1.124165 -1.667811 12 1 0 1.823920 -1.170316 -0.191692 13 1 0 0.325060 -2.115777 -0.285150 14 17 0 0.908928 1.629100 -0.556356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522576 0.000000 3 H 2.174938 1.093556 0.000000 4 H 2.174955 1.093553 1.780330 0.000000 5 H 2.141271 1.097475 1.774688 1.774660 0.000000 6 C 1.522584 2.536931 3.488748 2.767068 2.804313 7 H 2.174857 3.488633 4.326137 3.766073 3.809112 8 H 2.141527 2.805413 3.809641 3.137506 2.626304 9 H 2.174861 2.766233 3.765981 2.545792 3.134809 10 C 1.522607 2.536891 2.766189 3.488685 2.805161 11 H 2.174947 3.488740 3.766271 4.326262 3.809099 12 H 2.174873 2.767433 2.546179 3.766319 3.138164 13 H 2.141571 2.803907 3.133888 3.808955 2.625625 14 Cl 1.972000 2.801247 2.969614 2.968563 3.799668 6 7 8 9 10 6 C 0.000000 7 H 1.093543 0.000000 8 H 1.097524 1.774735 0.000000 9 H 1.093553 1.780299 1.774686 0.000000 10 C 2.537122 2.767245 2.804816 3.488835 0.000000 11 H 2.766025 2.545569 3.134480 3.765864 1.093559 12 H 3.488745 3.765888 3.809869 4.326082 1.093558 13 H 2.806358 3.138845 2.627693 3.810357 1.097513 14 Cl 2.801177 2.968313 3.799773 2.969343 2.801217 11 12 13 14 11 H 0.000000 12 H 1.780319 0.000000 13 H 1.774741 1.774602 0.000000 14 Cl 2.970198 2.967645 3.799810 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): 4.4812456 2.8185626 2.8183629 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 235.9323400188 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.011833 -0.021172 0.007190 2 C 2 1.9255 1.100 -0.002123 -0.003573 1.529633 3 H 3 1.4430 1.100 1.018405 -0.002350 1.922553 4 H 4 1.4430 1.100 -0.535506 0.866520 1.922444 5 H 5 1.4430 1.100 -0.507701 -0.907665 1.892207 6 C 6 1.9255 1.100 -1.415639 0.066217 -0.575865 7 H 7 1.4430 1.100 -1.391889 0.118603 -1.667895 8 H 8 1.4430 1.100 -1.970047 -0.836227 -0.288141 9 H 9 1.4430 1.100 -1.954945 0.935666 -0.189775 10 C 10 1.9255 1.100 0.799970 -1.169931 -0.575615 11 H 11 1.4430 1.100 0.829698 -1.124165 -1.667811 12 H 12 1.4430 1.100 1.823920 -1.170316 -0.191692 13 H 13 1.4430 1.100 0.325060 -2.115777 -0.285150 14 Cl 14 1.9735 1.100 0.908928 1.629100 -0.556356 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.99D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006551 0.011737 -0.004015 Rot= 1.000000 0.000001 0.000002 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= 3656448. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1079. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 781 87. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1079. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 829 427. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -618.062126148 A.U. after 8 cycles NFock= 8 Conv=0.72D-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 0.004384400 0.007859412 -0.002683056 2 6 0.000778920 0.001398746 -0.000642320 3 1 -0.000038755 -0.000037066 0.000043668 4 1 -0.000015702 -0.000050502 0.000040628 5 1 -0.000038725 -0.000057103 -0.000277659 6 6 0.000931918 0.001387041 -0.000415087 7 1 -0.000054966 -0.000044135 0.000016446 8 1 0.000240160 -0.000075690 0.000132861 9 1 -0.000045527 -0.000051594 -0.000009102 10 6 0.000692330 0.001519886 -0.000412206 11 1 -0.000004900 -0.000076809 0.000020835 12 1 -0.000020637 -0.000070692 -0.000001162 13 1 -0.000191911 0.000162567 0.000140750 14 17 -0.006616607 -0.011864060 0.004045403 ------------------------------------------------------------------- Cartesian Forces: Max 0.011864060 RMS 0.002664893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014173943 RMS 0.001796139 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 --- 0.00368 0.00418 0.00420 0.04000 0.05033 Eigenvalues --- 0.05468 0.05474 0.05831 0.05833 0.05835 Eigenvalues --- 0.07198 0.07218 0.15850 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.16957 0.18931 0.18970 0.28580 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.85238413D-05 EMin= 3.67916420D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00411330 RMS(Int)= 0.00002471 Iteration 2 RMS(Cart)= 0.00003491 RMS(Int)= 0.00001734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001734 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 2.87725 -0.00081 0.00000 -0.00351 -0.00351 2.87374 R2 2.87727 -0.00081 0.00000 -0.00351 -0.00351 2.87375 R3 2.87731 -0.00081 0.00000 -0.00350 -0.00350 2.87381 R4 3.72654 -0.01417 0.00000 0.00000 0.00000 3.72654 R5 2.06652 -0.00002 0.00000 -0.00029 -0.00029 2.06623 R6 2.06652 -0.00002 0.00000 -0.00030 -0.00030 2.06622 R7 2.07393 -0.00002 0.00000 0.00049 0.00049 2.07441 R8 2.06650 -0.00002 0.00000 -0.00030 -0.00030 2.06620 R9 2.07402 -0.00002 0.00000 0.00048 0.00048 2.07450 R10 2.06652 -0.00002 0.00000 -0.00029 -0.00029 2.06622 R11 2.06653 -0.00002 0.00000 -0.00029 -0.00029 2.06623 R12 2.06653 -0.00002 0.00000 -0.00030 -0.00030 2.06623 R13 2.07400 -0.00002 0.00000 0.00049 0.00049 2.07449 A1 1.96939 0.00022 0.00000 0.00547 0.00539 1.97478 A2 1.96932 0.00022 0.00000 0.00549 0.00542 1.97473 A3 1.84741 -0.00026 0.00000 -0.00641 -0.00638 1.84103 A4 1.96958 0.00023 0.00000 0.00554 0.00547 1.97506 A5 1.84733 -0.00026 0.00000 -0.00644 -0.00642 1.84091 A6 1.84736 -0.00026 0.00000 -0.00644 -0.00642 1.84094 A7 1.94468 0.00014 0.00000 0.00087 0.00087 1.94555 A8 1.94471 0.00014 0.00000 0.00086 0.00086 1.94557 A9 1.89429 -0.00048 0.00000 -0.00235 -0.00235 1.89194 A10 1.90205 -0.00005 0.00000 0.00118 0.00118 1.90323 A11 1.88823 0.00012 0.00000 -0.00031 -0.00031 1.88792 A12 1.88819 0.00012 0.00000 -0.00034 -0.00034 1.88785 A13 1.94457 0.00014 0.00000 0.00086 0.00086 1.94544 A14 1.89458 -0.00047 0.00000 -0.00231 -0.00231 1.89227 A15 1.94457 0.00014 0.00000 0.00084 0.00084 1.94540 A16 1.88826 0.00012 0.00000 -0.00031 -0.00031 1.88794 A17 1.90201 -0.00005 0.00000 0.00117 0.00117 1.90319 A18 1.88817 0.00012 0.00000 -0.00034 -0.00034 1.88783 A19 1.94465 0.00014 0.00000 0.00087 0.00087 1.94552 A20 1.94455 0.00014 0.00000 0.00084 0.00084 1.94539 A21 1.89462 -0.00047 0.00000 -0.00230 -0.00230 1.89232 A22 1.90202 -0.00005 0.00000 0.00117 0.00117 1.90319 A23 1.88826 0.00012 0.00000 -0.00033 -0.00033 1.88793 A24 1.88804 0.00012 0.00000 -0.00034 -0.00034 1.88771 D1 -3.07773 0.00028 0.00000 0.00734 0.00735 -3.07038 D2 -0.94923 0.00043 0.00000 0.01008 0.01009 -0.93914 D3 1.12810 0.00036 0.00000 0.00869 0.00870 1.13680 D4 0.94734 -0.00043 0.00000 -0.01020 -0.01021 0.93713 D5 3.07583 -0.00028 0.00000 -0.00746 -0.00747 3.06837 D6 -1.13002 -0.00036 0.00000 -0.00884 -0.00885 -1.13888 D7 -1.06519 -0.00007 0.00000 -0.00144 -0.00144 -1.06663 D8 1.06331 0.00007 0.00000 0.00131 0.00131 1.06461 D9 3.14064 -0.00000 0.00000 -0.00008 -0.00008 3.14055 D10 3.07581 -0.00028 0.00000 -0.00726 -0.00727 3.06854 D11 -1.12986 -0.00035 0.00000 -0.00859 -0.00860 -1.13846 D12 0.94754 -0.00042 0.00000 -0.00997 -0.00998 0.93756 D13 -0.94939 0.00042 0.00000 0.01025 0.01026 -0.93913 D14 1.12812 0.00035 0.00000 0.00892 0.00893 1.13705 D15 -3.07766 0.00028 0.00000 0.00754 0.00755 -3.07011 D16 1.06323 0.00007 0.00000 0.00149 0.00149 1.06472 D17 3.14074 -0.00000 0.00000 0.00016 0.00016 3.14090 D18 -1.06505 -0.00007 0.00000 -0.00122 -0.00122 -1.06626 D19 -3.07889 0.00028 0.00000 0.00725 0.00726 -3.07163 D20 -0.95056 0.00042 0.00000 0.00996 0.00997 -0.94059 D21 1.12670 0.00035 0.00000 0.00859 0.00860 1.13530 D22 0.94627 -0.00043 0.00000 -0.01025 -0.01026 0.93601 D23 3.07460 -0.00028 0.00000 -0.00754 -0.00755 3.06706 D24 -1.13132 -0.00036 0.00000 -0.00891 -0.00892 -1.14024 D25 -1.06633 -0.00007 0.00000 -0.00149 -0.00149 -1.06782 D26 1.06200 0.00007 0.00000 0.00122 0.00122 1.06322 D27 3.13926 -0.00000 0.00000 -0.00015 -0.00015 3.13911 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.014557 0.001800 NO RMS Displacement 0.004105 0.001200 NO Predicted change in Energy=-3.932745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016125 -0.028876 0.009808 2 6 0 -0.001711 -0.002824 1.530232 3 1 0 1.019541 -0.000858 1.920828 4 1 0 -0.534753 0.868341 1.920685 5 1 0 -0.506761 -0.905808 1.897059 6 6 0 -1.416017 0.067065 -0.576455 7 1 0 -1.389800 0.120070 -1.668240 8 1 0 -1.974222 -0.833993 -0.290753 9 1 0 -1.952908 0.937554 -0.189785 10 6 0 0.800908 -1.169801 -0.576224 11 1 0 0.829869 -1.121617 -1.668181 12 1 0 1.824470 -1.167565 -0.191721 13 1 0 0.329188 -2.118162 -0.287793 14 17 0 0.904621 1.621407 -0.553732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520716 0.000000 3 H 2.173796 1.093401 0.000000 4 H 2.173804 1.093396 1.780824 0.000000 5 H 2.138095 1.097732 1.774569 1.774526 0.000000 6 C 1.520725 2.538361 3.488980 2.766655 2.809181 7 H 2.173709 3.488857 4.324461 3.764492 3.813599 8 H 2.138385 2.810272 3.814160 3.140138 2.635359 9 H 2.173695 2.765853 3.764407 2.543627 3.137553 10 C 1.520752 2.538344 2.765773 3.488920 2.810128 11 H 2.173807 3.488993 3.764713 4.324591 3.813671 12 H 2.173711 2.767071 2.544009 3.764718 3.141044 13 H 2.138440 2.808801 3.136490 3.813524 2.634804 14 Cl 1.972000 2.793291 2.961148 2.960008 3.792781 6 7 8 9 10 6 C 0.000000 7 H 1.093386 0.000000 8 H 1.097781 1.774614 0.000000 9 H 1.093397 1.780787 1.774550 0.000000 10 C 2.538620 2.766852 2.809912 3.489095 0.000000 11 H 2.765653 2.543368 3.137349 3.764265 1.093403 12 H 3.488995 3.764259 3.814595 4.324363 1.093402 13 H 2.811456 3.141694 2.637195 3.815098 1.097770 14 Cl 2.793181 2.959816 3.792873 2.960673 2.793225 11 12 13 14 11 H 0.000000 12 H 1.780808 0.000000 13 H 1.774614 1.774466 0.000000 14 Cl 2.961717 2.958976 3.792917 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): 4.4767260 2.8315428 2.8312898 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 236.1930113381 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.016125 -0.028876 0.009808 2 C 2 1.9255 1.100 -0.001711 -0.002824 1.530232 3 H 3 1.4430 1.100 1.019541 -0.000858 1.920828 4 H 4 1.4430 1.100 -0.534753 0.868341 1.920685 5 H 5 1.4430 1.100 -0.506761 -0.905808 1.897059 6 C 6 1.9255 1.100 -1.416017 0.067065 -0.576455 7 H 7 1.4430 1.100 -1.389800 0.120070 -1.668240 8 H 8 1.4430 1.100 -1.974222 -0.833993 -0.290753 9 H 9 1.4430 1.100 -1.952908 0.937554 -0.189785 10 C 10 1.9255 1.100 0.800908 -1.169801 -0.576224 11 H 11 1.4430 1.100 0.829869 -1.121617 -1.668181 12 H 12 1.4430 1.100 1.824470 -1.167565 -0.191721 13 H 13 1.4430 1.100 0.329188 -2.118162 -0.287793 14 Cl 14 1.9735 1.100 0.904621 1.621407 -0.553732 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003230 -0.005784 0.001965 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= 3649827. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 772 106. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 776 90. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -618.062166384 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 0.005877601 0.010532781 -0.003596869 2 6 0.000021550 0.000043678 -0.000003657 3 1 -0.000001676 0.000001464 0.000004834 4 1 -0.000001460 0.000003971 0.000001063 5 1 -0.000002474 0.000005060 -0.000000763 6 6 0.000012882 0.000040871 -0.000020418 7 1 -0.000001882 -0.000004138 -0.000003176 8 1 0.000001763 0.000000711 0.000000454 9 1 -0.000002599 0.000000458 -0.000004908 10 6 0.000027802 0.000029375 -0.000015091 11 1 0.000001315 -0.000009814 0.000001708 12 1 0.000000952 -0.000006730 0.000003395 13 1 -0.000003233 -0.000000422 0.000006151 14 17 -0.005930540 -0.010637265 0.003627276 ------------------------------------------------------------------- Cartesian Forces: Max 0.010637265 RMS 0.002759873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012707471 RMS 0.001588450 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= -4.02D-05 DEPred=-3.93D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 5.0454D-01 1.2342D-01 Trust test= 1.02D+00 RLast= 4.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03877 0.05028 Eigenvalues --- 0.05457 0.05463 0.05844 0.05847 0.05849 Eigenvalues --- 0.07252 0.07271 0.15837 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16945 0.19082 0.19122 0.28647 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17152487D-08 EMin= 3.67935204D-03 Quartic linear search produced a step of 0.02825. Iteration 1 RMS(Cart)= 0.00017237 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000003 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 2.87374 0.00000 -0.00010 0.00009 -0.00001 2.87373 R2 2.87375 0.00000 -0.00010 0.00009 -0.00001 2.87375 R3 2.87381 0.00000 -0.00010 0.00009 -0.00001 2.87380 R4 3.72654 -0.01271 0.00000 0.00000 -0.00000 3.72654 R5 2.06623 0.00000 -0.00001 0.00001 -0.00000 2.06622 R6 2.06622 0.00000 -0.00001 0.00001 -0.00000 2.06622 R7 2.07441 -0.00000 0.00001 -0.00000 0.00001 2.07443 R8 2.06620 0.00000 -0.00001 0.00000 -0.00000 2.06620 R9 2.07450 -0.00000 0.00001 -0.00000 0.00001 2.07452 R10 2.06622 0.00000 -0.00001 0.00001 -0.00000 2.06622 R11 2.06623 0.00000 -0.00001 0.00001 -0.00000 2.06623 R12 2.06623 0.00000 -0.00001 0.00001 -0.00000 2.06623 R13 2.07449 -0.00000 0.00001 0.00000 0.00001 2.07450 A1 1.97478 0.00001 0.00015 0.00003 0.00018 1.97496 A2 1.97473 0.00001 0.00015 0.00003 0.00018 1.97491 A3 1.84103 -0.00001 -0.00018 -0.00003 -0.00021 1.84082 A4 1.97506 0.00001 0.00015 0.00003 0.00018 1.97523 A5 1.84091 -0.00001 -0.00018 -0.00004 -0.00022 1.84070 A6 1.84094 -0.00001 -0.00018 -0.00003 -0.00021 1.84072 A7 1.94555 0.00001 0.00002 0.00001 0.00004 1.94559 A8 1.94557 0.00001 0.00002 0.00001 0.00003 1.94560 A9 1.89194 -0.00001 -0.00007 0.00005 -0.00001 1.89193 A10 1.90323 -0.00000 0.00003 -0.00002 0.00001 1.90324 A11 1.88792 -0.00000 -0.00001 -0.00003 -0.00004 1.88788 A12 1.88785 -0.00000 -0.00001 -0.00003 -0.00004 1.88782 A13 1.94544 0.00001 0.00002 0.00001 0.00003 1.94547 A14 1.89227 -0.00001 -0.00007 0.00005 -0.00001 1.89226 A15 1.94540 0.00001 0.00002 0.00001 0.00003 1.94543 A16 1.88794 -0.00000 -0.00001 -0.00003 -0.00004 1.88791 A17 1.90319 -0.00000 0.00003 -0.00002 0.00001 1.90320 A18 1.88783 -0.00000 -0.00001 -0.00002 -0.00003 1.88779 A19 1.94552 0.00001 0.00002 0.00001 0.00003 1.94555 A20 1.94539 0.00001 0.00002 0.00001 0.00003 1.94542 A21 1.89232 -0.00001 -0.00006 0.00005 -0.00001 1.89231 A22 1.90319 -0.00000 0.00003 -0.00002 0.00001 1.90320 A23 1.88793 -0.00000 -0.00001 -0.00003 -0.00004 1.88790 A24 1.88771 -0.00000 -0.00001 -0.00002 -0.00003 1.88767 D1 -3.07038 0.00001 0.00021 0.00002 0.00023 -3.07015 D2 -0.93914 0.00001 0.00029 0.00001 0.00030 -0.93884 D3 1.13680 0.00001 0.00025 0.00002 0.00026 1.13706 D4 0.93713 -0.00001 -0.00029 -0.00006 -0.00035 0.93677 D5 3.06837 -0.00001 -0.00021 -0.00008 -0.00029 3.06808 D6 -1.13888 -0.00001 -0.00025 -0.00007 -0.00032 -1.13920 D7 -1.06663 -0.00000 -0.00004 -0.00002 -0.00006 -1.06669 D8 1.06461 0.00000 0.00004 -0.00003 0.00000 1.06462 D9 3.14055 -0.00000 -0.00000 -0.00003 -0.00003 3.14052 D10 3.06854 -0.00001 -0.00021 -0.00009 -0.00030 3.06825 D11 -1.13846 -0.00001 -0.00024 -0.00009 -0.00033 -1.13879 D12 0.93756 -0.00001 -0.00028 -0.00008 -0.00036 0.93719 D13 -0.93913 0.00001 0.00029 -0.00000 0.00029 -0.93884 D14 1.13705 0.00001 0.00025 0.00000 0.00026 1.13731 D15 -3.07011 0.00001 0.00021 0.00001 0.00022 -3.06989 D16 1.06472 0.00000 0.00004 -0.00005 -0.00001 1.06472 D17 3.14090 -0.00000 0.00000 -0.00004 -0.00004 3.14086 D18 -1.06626 -0.00000 -0.00003 -0.00004 -0.00007 -1.06634 D19 -3.07163 0.00001 0.00021 0.00001 0.00022 -3.07141 D20 -0.94059 0.00001 0.00028 -0.00000 0.00028 -0.94031 D21 1.13530 0.00001 0.00024 0.00001 0.00025 1.13555 D22 0.93601 -0.00001 -0.00029 -0.00008 -0.00037 0.93565 D23 3.06706 -0.00001 -0.00021 -0.00009 -0.00030 3.06675 D24 -1.14024 -0.00001 -0.00025 -0.00008 -0.00033 -1.14057 D25 -1.06782 -0.00000 -0.00004 -0.00003 -0.00007 -1.06789 D26 1.06322 0.00000 0.00003 -0.00004 -0.00001 1.06321 D27 3.13911 0.00000 -0.00000 -0.00003 -0.00004 3.13908 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.585280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5207 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5207 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5208 -DE/DX = 0.0 ! ! R4 R(1,14) 1.972 -DE/DX = -0.0127 ! ! R5 R(2,3) 1.0934 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0934 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0977 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0934 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0978 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0934 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0934 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0934 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0978 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.1466 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.1439 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.4831 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.1623 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.4766 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.478 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.472 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.4728 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.4001 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.0469 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1696 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1661 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4652 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.4192 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.4634 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1712 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.0445 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1646 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.4701 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4625 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.4222 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.0448 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1706 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.9198 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -53.8087 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 65.1339 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.6935 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.8046 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -65.2529 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.1133 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 60.9978 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9404 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.8145 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -65.2291 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 53.718 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -53.808 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 65.1484 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.9045 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.0042 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9605 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.0924 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.9915 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.8917 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 65.0481 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 53.6297 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 175.7294 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -65.3308 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.1817 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.9181 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8579 -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 -0.017197 -0.030799 0.010464 2 6 0 -0.002629 -0.004465 1.530880 3 1 0 1.018646 -0.002487 1.921410 4 1 0 -0.535628 0.866759 1.921256 5 1 0 -0.507675 -0.907374 1.897915 6 6 0 -1.417011 0.065429 -0.575930 7 1 0 -1.390711 0.118509 -1.667707 8 1 0 -1.975384 -0.835577 -0.290366 9 1 0 -1.953837 0.935940 -0.189222 10 6 0 0.800039 -1.171509 -0.575694 11 1 0 0.828960 -1.123262 -1.667648 12 1 0 1.823606 -1.169158 -0.191210 13 1 0 0.328496 -2.119988 -0.287335 14 17 0 0.916623 1.642913 -0.561084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520713 0.000000 3 H 2.173818 1.093399 0.000000 4 H 2.173823 1.093395 1.780830 0.000000 5 H 2.138088 1.097739 1.774550 1.774507 0.000000 6 C 1.520722 2.538504 3.489089 2.766749 2.809474 7 H 2.173728 3.488961 4.324512 3.764532 3.813902 8 H 2.138378 2.810594 3.814473 3.140401 2.635886 9 H 2.173714 2.765921 3.764447 2.543662 3.137727 10 C 1.520748 2.538488 2.765851 3.489026 2.810449 11 H 2.173826 3.489101 3.764765 4.324641 3.813979 12 H 2.173728 2.767172 2.544060 3.764765 3.141312 13 H 2.138434 2.809090 3.136665 3.813823 2.635323 14 Cl 2.000000 2.816947 2.980021 2.978836 3.818280 6 7 8 9 10 6 C 0.000000 7 H 1.093384 0.000000 8 H 1.097788 1.774596 0.000000 9 H 1.093396 1.780793 1.774532 0.000000 10 C 2.538764 2.766951 2.810202 3.489202 0.000000 11 H 2.765722 2.543409 3.137517 3.764308 1.093402 12 H 3.489099 3.764301 3.814896 4.324409 1.093401 13 H 2.811784 3.141969 2.637723 3.815411 1.097778 14 Cl 2.816828 2.978625 3.818363 2.979535 2.816873 11 12 13 14 11 H 0.000000 12 H 1.780814 0.000000 13 H 1.774596 1.774450 0.000000 14 Cl 2.980586 2.977779 3.818410 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): 4.4762422 2.7877797 2.7875347 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 235.1576114379 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.017197 -0.030799 0.010464 2 C 2 1.9255 1.100 -0.002629 -0.004465 1.530880 3 H 3 1.4430 1.100 1.018646 -0.002487 1.921410 4 H 4 1.4430 1.100 -0.535628 0.866759 1.921256 5 H 5 1.4430 1.100 -0.507675 -0.907374 1.897915 6 C 6 1.9255 1.100 -1.417011 0.065429 -0.575930 7 H 7 1.4430 1.100 -1.390711 0.118509 -1.667707 8 H 8 1.4430 1.100 -1.975384 -0.835577 -0.290366 9 H 9 1.4430 1.100 -1.953837 0.935940 -0.189222 10 C 10 1.9255 1.100 0.800039 -1.171509 -0.575694 11 H 11 1.4430 1.100 0.828960 -1.123262 -1.667648 12 H 12 1.4430 1.100 1.823606 -1.169158 -0.191210 13 H 13 1.4430 1.100 0.328496 -2.119988 -0.287335 14 Cl 14 1.9735 1.100 0.916623 1.642913 -0.561084 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006529 0.011700 -0.003999 Rot= 1.000000 0.000001 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= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 219. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 775 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1069. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 228 125. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -618.061379016 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 0.005738903 0.010285037 -0.003510947 2 6 0.000766816 0.001375282 -0.000621457 3 1 -0.000036169 -0.000034397 0.000038813 4 1 -0.000015749 -0.000048269 0.000036896 5 1 -0.000038343 -0.000056930 -0.000275261 6 6 0.000905621 0.001362012 -0.000409920 7 1 -0.000052478 -0.000045391 0.000016042 8 1 0.000238023 -0.000076133 0.000132983 9 1 -0.000042635 -0.000050447 -0.000007523 10 6 0.000686262 0.001486036 -0.000409588 11 1 -0.000006447 -0.000072329 0.000020543 12 1 -0.000021210 -0.000067337 0.000000016 13 1 -0.000191525 0.000160527 0.000140221 14 17 -0.007931070 -0.014217661 0.004849184 ------------------------------------------------------------------- Cartesian Forces: Max 0.014217661 RMS 0.003267549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016987004 RMS 0.002142812 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 --- 0.00368 0.00418 0.00420 0.03876 0.05028 Eigenvalues --- 0.05457 0.05462 0.05844 0.05847 0.05849 Eigenvalues --- 0.07254 0.07273 0.15836 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16028 Eigenvalues --- 0.16945 0.19087 0.19127 0.28647 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.69543934D-05 EMin= 3.67936190D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00411511 RMS(Int)= 0.00002462 Iteration 2 RMS(Cart)= 0.00003460 RMS(Int)= 0.00001733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001733 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 2.87373 -0.00079 0.00000 -0.00340 -0.00340 2.87033 R2 2.87375 -0.00079 0.00000 -0.00340 -0.00340 2.87035 R3 2.87380 -0.00079 0.00000 -0.00339 -0.00339 2.87041 R4 3.77945 -0.01699 0.00000 0.00000 0.00000 3.77945 R5 2.06622 -0.00002 0.00000 -0.00029 -0.00029 2.06593 R6 2.06622 -0.00002 0.00000 -0.00029 -0.00029 2.06592 R7 2.07443 -0.00002 0.00000 0.00049 0.00049 2.07491 R8 2.06620 -0.00002 0.00000 -0.00029 -0.00029 2.06590 R9 2.07452 -0.00002 0.00000 0.00048 0.00048 2.07500 R10 2.06622 -0.00002 0.00000 -0.00029 -0.00029 2.06593 R11 2.06623 -0.00002 0.00000 -0.00029 -0.00029 2.06594 R12 2.06623 -0.00002 0.00000 -0.00029 -0.00029 2.06593 R13 2.07450 -0.00002 0.00000 0.00049 0.00049 2.07499 A1 1.97496 0.00021 0.00000 0.00536 0.00529 1.98025 A2 1.97491 0.00021 0.00000 0.00540 0.00532 1.98024 A3 1.84082 -0.00025 0.00000 -0.00642 -0.00639 1.83443 A4 1.97523 0.00021 0.00000 0.00543 0.00536 1.98060 A5 1.84070 -0.00025 0.00000 -0.00645 -0.00642 1.83428 A6 1.84072 -0.00025 0.00000 -0.00644 -0.00642 1.83431 A7 1.94559 0.00014 0.00000 0.00086 0.00085 1.94644 A8 1.94560 0.00014 0.00000 0.00084 0.00084 1.94644 A9 1.89193 -0.00047 0.00000 -0.00233 -0.00233 1.88960 A10 1.90324 -0.00004 0.00000 0.00120 0.00119 1.90443 A11 1.88788 0.00012 0.00000 -0.00032 -0.00032 1.88756 A12 1.88782 0.00012 0.00000 -0.00035 -0.00035 1.88747 A13 1.94547 0.00014 0.00000 0.00085 0.00085 1.94632 A14 1.89226 -0.00046 0.00000 -0.00228 -0.00228 1.88997 A15 1.94543 0.00013 0.00000 0.00082 0.00082 1.94626 A16 1.88791 0.00012 0.00000 -0.00033 -0.00033 1.88758 A17 1.90320 -0.00004 0.00000 0.00119 0.00119 1.90439 A18 1.88779 0.00012 0.00000 -0.00035 -0.00035 1.88744 A19 1.94555 0.00014 0.00000 0.00085 0.00085 1.94640 A20 1.94542 0.00014 0.00000 0.00083 0.00083 1.94625 A21 1.89231 -0.00047 0.00000 -0.00228 -0.00228 1.89003 A22 1.90320 -0.00004 0.00000 0.00119 0.00119 1.90439 A23 1.88790 0.00012 0.00000 -0.00034 -0.00034 1.88756 A24 1.88767 0.00012 0.00000 -0.00034 -0.00034 1.88733 D1 -3.07015 0.00028 0.00000 0.00746 0.00747 -3.06268 D2 -0.93884 0.00042 0.00000 0.01021 0.01022 -0.92862 D3 1.13706 0.00035 0.00000 0.00881 0.00882 1.14589 D4 0.93677 -0.00042 0.00000 -0.01027 -0.01028 0.92650 D5 3.06808 -0.00028 0.00000 -0.00752 -0.00752 3.06056 D6 -1.13920 -0.00035 0.00000 -0.00891 -0.00892 -1.14812 D7 -1.06669 -0.00007 0.00000 -0.00141 -0.00141 -1.06810 D8 1.06462 0.00007 0.00000 0.00134 0.00134 1.06595 D9 3.14052 -0.00000 0.00000 -0.00006 -0.00006 3.14046 D10 3.06825 -0.00028 0.00000 -0.00729 -0.00730 3.06094 D11 -1.13879 -0.00035 0.00000 -0.00863 -0.00864 -1.14744 D12 0.93719 -0.00042 0.00000 -0.01002 -0.01003 0.92717 D13 -0.93884 0.00042 0.00000 0.01042 0.01043 -0.92841 D14 1.13731 0.00035 0.00000 0.00907 0.00908 1.14640 D15 -3.06989 0.00028 0.00000 0.00769 0.00770 -3.06219 D16 1.06472 0.00007 0.00000 0.00157 0.00157 1.06628 D17 3.14086 0.00000 0.00000 0.00022 0.00022 3.14109 D18 -1.06634 -0.00007 0.00000 -0.00116 -0.00116 -1.06750 D19 -3.07141 0.00028 0.00000 0.00746 0.00747 -3.06394 D20 -0.94031 0.00042 0.00000 0.01018 0.01019 -0.93011 D21 1.13555 0.00035 0.00000 0.00881 0.00882 1.14437 D22 0.93565 -0.00042 0.00000 -0.01023 -0.01024 0.92540 D23 3.06675 -0.00028 0.00000 -0.00751 -0.00752 3.05923 D24 -1.14057 -0.00035 0.00000 -0.00888 -0.00889 -1.14946 D25 -1.06789 -0.00007 0.00000 -0.00138 -0.00138 -1.06927 D26 1.06321 0.00007 0.00000 0.00135 0.00135 1.06456 D27 3.13908 -0.00000 0.00000 -0.00003 -0.00003 3.13905 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.014542 0.001800 NO RMS Displacement 0.004107 0.001200 NO Predicted change in Energy=-3.854431D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021481 -0.038494 0.013080 2 6 0 -0.002211 -0.003716 1.531472 3 1 0 1.019791 -0.000966 1.919660 4 1 0 -0.534906 0.868560 1.919473 5 1 0 -0.506687 -0.905503 1.902794 6 6 0 -1.417386 0.066259 -0.576505 7 1 0 -1.388622 0.119882 -1.668039 8 1 0 -1.979581 -0.833308 -0.292930 9 1 0 -1.951771 0.937832 -0.189246 10 6 0 0.800968 -1.171376 -0.576307 11 1 0 0.829190 -1.120634 -1.668012 12 1 0 1.824108 -1.166476 -0.191151 13 1 0 0.332575 -2.122365 -0.290102 14 17 0 0.912311 1.635237 -0.558458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518913 0.000000 3 H 2.172718 1.093245 0.000000 4 H 2.172714 1.093240 1.781336 0.000000 5 H 2.134981 1.097996 1.774431 1.774366 0.000000 6 C 1.518925 2.539918 3.489296 2.766291 2.814359 7 H 2.172629 3.489166 4.322804 3.762923 3.818386 8 H 2.135305 2.815433 3.818977 3.142955 2.644964 9 H 2.172595 2.765532 3.762845 2.541456 3.140507 10 C 1.518954 2.539934 2.765429 3.489243 2.815420 11 H 2.172726 3.489331 3.763160 4.322927 3.818573 12 H 2.172614 2.766746 2.541822 3.763117 3.144092 13 H 2.135367 2.814053 3.139371 3.818426 2.644600 14 Cl 2.000000 2.808972 2.971494 2.970248 3.811387 6 7 8 9 10 6 C 0.000000 7 H 1.093228 0.000000 8 H 1.098043 1.774465 0.000000 9 H 1.093242 1.781294 1.774391 0.000000 10 C 2.540243 2.766501 2.815323 3.489433 0.000000 11 H 2.765358 2.541175 3.140478 3.762682 1.093247 12 H 3.489329 3.762652 3.819609 4.322659 1.093245 13 H 2.816818 3.144662 2.647214 3.820107 1.098037 14 Cl 2.808826 2.970145 3.811464 2.970801 2.808877 11 12 13 14 11 H 0.000000 12 H 1.781315 0.000000 13 H 1.774465 1.774313 0.000000 14 Cl 2.972010 2.969155 3.811520 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): 4.4717702 2.8005390 2.8002467 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 235.4149544027 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.021481 -0.038494 0.013080 2 C 2 1.9255 1.100 -0.002211 -0.003716 1.531472 3 H 3 1.4430 1.100 1.019791 -0.000966 1.919660 4 H 4 1.4430 1.100 -0.534906 0.868560 1.919473 5 H 5 1.4430 1.100 -0.506687 -0.905503 1.902794 6 C 6 1.9255 1.100 -1.417386 0.066259 -0.576505 7 H 7 1.4430 1.100 -1.388622 0.119882 -1.668039 8 H 8 1.4430 1.100 -1.979581 -0.833308 -0.292930 9 H 9 1.4430 1.100 -1.951771 0.937832 -0.189246 10 C 10 1.9255 1.100 0.800968 -1.171376 -0.576307 11 H 11 1.4430 1.100 0.829190 -1.120634 -1.668012 12 H 12 1.4430 1.100 1.824108 -1.166476 -0.191151 13 H 13 1.4430 1.100 0.332575 -2.122365 -0.290102 14 Cl 14 1.9735 1.100 0.912311 1.635237 -0.558458 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003227 -0.005777 0.001967 Rot= 1.000000 -0.000003 -0.000001 -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= 3689643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 774 104. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1091 957. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -618.061418430 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.007206560 0.012915102 -0.004410605 2 6 0.000019893 0.000040308 0.000001112 3 1 -0.000000574 0.000003430 0.000000690 4 1 -0.000000611 0.000005441 -0.000002573 5 1 -0.000001780 0.000005262 -0.000002680 6 6 0.000007057 0.000036310 -0.000019604 7 1 0.000000566 -0.000004245 -0.000002181 8 1 0.000004462 -0.000000562 0.000002733 9 1 0.000000530 0.000000710 -0.000004127 10 6 0.000027097 0.000022617 -0.000015022 11 1 -0.000000251 -0.000006912 0.000002622 12 1 0.000000115 -0.000002975 0.000003609 13 1 -0.000004998 0.000001368 0.000007211 14 17 -0.007258066 -0.013015854 0.004438815 ------------------------------------------------------------------- Cartesian Forces: Max 0.013015854 RMS 0.003380576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015549759 RMS 0.001943731 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= -3.94D-05 DEPred=-3.85D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 5.0454D-01 1.2433D-01 Trust test= 1.02D+00 RLast= 4.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03762 0.05024 Eigenvalues --- 0.05445 0.05451 0.05858 0.05861 0.05863 Eigenvalues --- 0.07308 0.07327 0.15828 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.16922 0.19240 0.19282 0.28684 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.67956370D-03 Quartic linear search produced a step of 0.02780. Iteration 1 RMS(Cart)= 0.00016014 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 2.87033 0.00000 -0.00009 0.00008 -0.00002 2.87031 R2 2.87035 -0.00000 -0.00009 0.00007 -0.00002 2.87033 R3 2.87041 -0.00000 -0.00009 0.00007 -0.00002 2.87038 R4 3.77945 -0.01555 0.00000 0.00000 0.00000 3.77945 R5 2.06593 0.00000 -0.00001 0.00000 -0.00001 2.06593 R6 2.06592 0.00000 -0.00001 0.00000 -0.00000 2.06592 R7 2.07491 -0.00000 0.00001 -0.00000 0.00001 2.07492 R8 2.06590 0.00000 -0.00001 0.00000 -0.00000 2.06590 R9 2.07500 -0.00000 0.00001 -0.00000 0.00001 2.07501 R10 2.06593 0.00000 -0.00001 0.00000 -0.00001 2.06592 R11 2.06594 0.00000 -0.00001 0.00000 -0.00001 2.06593 R12 2.06593 0.00000 -0.00001 0.00000 -0.00000 2.06593 R13 2.07499 -0.00000 0.00001 -0.00000 0.00001 2.07500 A1 1.98025 0.00001 0.00015 0.00002 0.00017 1.98042 A2 1.98024 0.00001 0.00015 0.00003 0.00017 1.98041 A3 1.83443 -0.00001 -0.00018 -0.00003 -0.00020 1.83422 A4 1.98060 0.00001 0.00015 0.00002 0.00016 1.98076 A5 1.83428 -0.00001 -0.00018 -0.00003 -0.00020 1.83407 A6 1.83431 -0.00001 -0.00018 -0.00003 -0.00020 1.83410 A7 1.94644 0.00000 0.00002 -0.00001 0.00001 1.94645 A8 1.94644 0.00000 0.00002 -0.00002 0.00001 1.94645 A9 1.88960 -0.00001 -0.00006 0.00005 -0.00002 1.88958 A10 1.90443 -0.00000 0.00003 -0.00001 0.00002 1.90446 A11 1.88756 0.00000 -0.00001 -0.00000 -0.00001 1.88755 A12 1.88747 0.00000 -0.00001 -0.00000 -0.00001 1.88745 A13 1.94632 0.00000 0.00002 -0.00001 0.00001 1.94633 A14 1.88997 -0.00001 -0.00006 0.00004 -0.00003 1.88995 A15 1.94626 0.00000 0.00002 -0.00001 0.00001 1.94627 A16 1.88758 0.00000 -0.00001 -0.00000 -0.00001 1.88757 A17 1.90439 -0.00000 0.00003 -0.00001 0.00003 1.90441 A18 1.88744 0.00000 -0.00001 0.00000 -0.00001 1.88744 A19 1.94640 0.00000 0.00002 -0.00002 0.00001 1.94641 A20 1.94625 0.00000 0.00002 -0.00002 0.00001 1.94625 A21 1.89003 -0.00001 -0.00006 0.00004 -0.00002 1.89001 A22 1.90439 -0.00000 0.00003 -0.00001 0.00002 1.90441 A23 1.88756 0.00000 -0.00001 -0.00000 -0.00001 1.88755 A24 1.88733 0.00000 -0.00001 0.00001 -0.00000 1.88732 D1 -3.06268 0.00001 0.00021 0.00004 0.00025 -3.06243 D2 -0.92862 0.00001 0.00028 0.00001 0.00029 -0.92833 D3 1.14589 0.00001 0.00025 0.00002 0.00027 1.14615 D4 0.92650 -0.00001 -0.00029 -0.00003 -0.00032 0.92618 D5 3.06056 -0.00001 -0.00021 -0.00007 -0.00028 3.06028 D6 -1.14812 -0.00001 -0.00025 -0.00005 -0.00030 -1.14842 D7 -1.06810 -0.00000 -0.00004 0.00000 -0.00004 -1.06814 D8 1.06595 0.00000 0.00004 -0.00003 0.00001 1.06596 D9 3.14046 -0.00000 -0.00000 -0.00002 -0.00002 3.14044 D10 3.06094 -0.00001 -0.00020 -0.00008 -0.00028 3.06066 D11 -1.14744 -0.00001 -0.00024 -0.00007 -0.00031 -1.14774 D12 0.92717 -0.00001 -0.00028 -0.00005 -0.00033 0.92684 D13 -0.92841 0.00001 0.00029 -0.00000 0.00029 -0.92812 D14 1.14640 0.00001 0.00025 0.00001 0.00027 1.14666 D15 -3.06219 0.00001 0.00021 0.00003 0.00024 -3.06194 D16 1.06628 0.00000 0.00004 -0.00004 0.00000 1.06628 D17 3.14109 -0.00000 0.00001 -0.00003 -0.00002 3.14106 D18 -1.06750 -0.00000 -0.00003 -0.00001 -0.00004 -1.06754 D19 -3.06394 0.00001 0.00021 0.00004 0.00025 -3.06370 D20 -0.93011 0.00001 0.00028 0.00001 0.00029 -0.92982 D21 1.14437 0.00001 0.00025 0.00003 0.00028 1.14465 D22 0.92540 -0.00001 -0.00028 -0.00003 -0.00032 0.92508 D23 3.05923 -0.00001 -0.00021 -0.00007 -0.00028 3.05896 D24 -1.14946 -0.00001 -0.00025 -0.00005 -0.00029 -1.14976 D25 -1.06927 -0.00000 -0.00004 0.00001 -0.00003 -1.06930 D26 1.06456 0.00000 0.00004 -0.00003 0.00001 1.06457 D27 3.13905 0.00000 -0.00000 -0.00000 -0.00001 3.13904 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.202869D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5189 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5189 -DE/DX = 0.0 ! ! R3 R(1,10) 1.519 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0 -DE/DX = -0.0155 ! ! R5 R(2,3) 1.0932 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0932 -DE/DX = 0.0 ! ! R7 R(2,5) 1.098 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0932 -DE/DX = 0.0 ! ! R9 R(6,8) 1.098 -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) 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.4599 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.4593 -DE/DX = 0.0 ! ! A3 A(2,1,14) 105.1048 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.4798 -DE/DX = 0.0 ! ! A5 A(6,1,14) 105.0963 -DE/DX = 0.0 ! ! A6 A(10,1,14) 105.098 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.523 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.523 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.2661 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.116 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1494 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1439 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.516 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.2876 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.5124 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1502 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1133 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1426 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.5206 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.5117 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.2908 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1135 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1493 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.1358 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.4785 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -53.206 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 65.6544 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 53.0845 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 175.357 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -65.7826 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.1979 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.0746 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9351 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 175.3792 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -65.7433 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 53.1228 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -53.1939 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 65.6836 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -175.4504 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.0934 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.971 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.163 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.551 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -53.2916 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 65.5678 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 53.0218 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 175.2812 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -65.8594 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.2646 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 60.9948 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8542 -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 -0.022551 -0.040416 0.013738 2 6 0 -0.003133 -0.005363 1.532112 3 1 0 1.018900 -0.002581 1.920209 4 1 0 -0.535793 0.866975 1.920012 5 1 0 -0.507595 -0.907085 1.903629 6 6 0 -1.418371 0.064610 -0.575970 7 1 0 -1.389504 0.118294 -1.667495 8 1 0 -1.980717 -0.834906 -0.292507 9 1 0 -1.952667 0.936221 -0.188680 10 6 0 0.800084 -1.173083 -0.575773 11 1 0 0.828278 -1.122236 -1.667470 12 1 0 1.823220 -1.168067 -0.190611 13 1 0 0.331834 -2.124177 -0.289659 14 17 0 0.924314 1.656746 -0.565804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518902 0.000000 3 H 2.172714 1.093242 0.000000 4 H 2.172708 1.093237 1.781348 0.000000 5 H 2.134963 1.098003 1.774426 1.774360 0.000000 6 C 1.518914 2.540040 3.489372 2.766345 2.814625 7 H 2.172623 3.489240 4.322805 3.762918 3.818650 8 H 2.135278 2.815709 3.819238 3.143159 2.645432 9 H 2.172588 2.765572 3.762842 2.541439 3.140664 10 C 1.518942 2.540060 2.765480 3.489319 2.815708 11 H 2.172718 3.489409 3.763165 4.322925 3.818847 12 H 2.172608 2.766807 2.541820 3.763120 3.144304 13 H 2.135345 2.814325 3.139546 3.818694 2.645084 14 Cl 2.028000 2.832669 2.990414 2.989136 3.836886 6 7 8 9 10 6 C 0.000000 7 H 1.093226 0.000000 8 H 1.098049 1.774462 0.000000 9 H 1.093239 1.781306 1.774389 0.000000 10 C 2.540360 2.766551 2.815575 3.489505 0.000000 11 H 2.765394 2.541155 3.140626 3.762675 1.093244 12 H 3.489399 3.762646 3.819858 4.322656 1.093243 13 H 2.817087 3.144855 2.647664 3.820364 1.098044 14 Cl 2.832521 2.989032 3.836956 2.989716 2.832572 11 12 13 14 11 H 0.000000 12 H 1.781326 0.000000 13 H 1.774459 1.774314 0.000000 14 Cl 2.990926 2.988038 3.837014 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): 4.4713796 2.7573659 2.7570888 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 234.3963112300 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.022551 -0.040416 0.013738 2 C 2 1.9255 1.100 -0.003133 -0.005363 1.532112 3 H 3 1.4430 1.100 1.018900 -0.002581 1.920209 4 H 4 1.4430 1.100 -0.535793 0.866975 1.920012 5 H 5 1.4430 1.100 -0.507595 -0.907085 1.903629 6 C 6 1.9255 1.100 -1.418371 0.064610 -0.575970 7 H 7 1.4430 1.100 -1.389504 0.118294 -1.667495 8 H 8 1.4430 1.100 -1.980717 -0.834906 -0.292507 9 H 9 1.4430 1.100 -1.952667 0.936221 -0.188680 10 C 10 1.9255 1.100 0.800084 -1.173083 -0.575773 11 H 11 1.4430 1.100 0.828278 -1.122236 -1.667470 12 H 12 1.4430 1.100 1.823220 -1.168067 -0.190611 13 H 13 1.4430 1.100 0.331834 -2.124177 -0.289659 14 Cl 14 1.9735 1.100 0.924314 1.656746 -0.565804 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006528 0.011699 -0.003995 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= 3729675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1105. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 840 380. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1105. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1110 1021. Error on total polarization charges = 0.00898 SCF Done: E(RB3LYP) = -618.060495983 A.U. after 8 cycles NFock= 8 Conv=0.61D-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 0.006841724 0.012259800 -0.004185346 2 6 0.000754394 0.001351835 -0.000617774 3 1 -0.000033132 -0.000032799 0.000035619 4 1 -0.000016517 -0.000045997 0.000034451 5 1 -0.000038810 -0.000058209 -0.000269291 6 6 0.000895910 0.001336063 -0.000398229 7 1 -0.000051112 -0.000047588 0.000014689 8 1 0.000232250 -0.000078113 0.000132653 9 1 -0.000041749 -0.000049517 -0.000004962 10 6 0.000670544 0.001465911 -0.000400440 11 1 -0.000008120 -0.000068719 0.000018750 12 1 -0.000021051 -0.000065659 0.000001726 13 1 -0.000189679 0.000154639 0.000139401 14 17 -0.008994651 -0.016121647 0.005498751 ------------------------------------------------------------------- Cartesian Forces: Max 0.016121647 RMS 0.003761397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019262592 RMS 0.002424270 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 --- 0.00368 0.00418 0.00420 0.03762 0.05024 Eigenvalues --- 0.05445 0.05451 0.05858 0.05861 0.05863 Eigenvalues --- 0.07310 0.07329 0.15828 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16029 Eigenvalues --- 0.16922 0.19245 0.19287 0.28684 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.53398636D-05 EMin= 3.67956630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00410824 RMS(Int)= 0.00002446 Iteration 2 RMS(Cart)= 0.00003430 RMS(Int)= 0.00001723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001723 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 2.87031 -0.00078 0.00000 -0.00334 -0.00334 2.86697 R2 2.87033 -0.00077 0.00000 -0.00333 -0.00333 2.86700 R3 2.87038 -0.00077 0.00000 -0.00333 -0.00333 2.86705 R4 3.83236 -0.01926 0.00000 0.00000 0.00000 3.83236 R5 2.06593 -0.00002 0.00000 -0.00029 -0.00029 2.06564 R6 2.06592 -0.00002 0.00000 -0.00029 -0.00029 2.06563 R7 2.07492 -0.00002 0.00000 0.00049 0.00049 2.07542 R8 2.06590 -0.00002 0.00000 -0.00029 -0.00029 2.06561 R9 2.07501 -0.00002 0.00000 0.00049 0.00049 2.07550 R10 2.06592 -0.00002 0.00000 -0.00029 -0.00029 2.06563 R11 2.06593 -0.00002 0.00000 -0.00029 -0.00029 2.06564 R12 2.06593 -0.00002 0.00000 -0.00029 -0.00029 2.06564 R13 2.07500 -0.00002 0.00000 0.00050 0.00050 2.07550 A1 1.98042 0.00020 0.00000 0.00524 0.00517 1.98558 A2 1.98041 0.00020 0.00000 0.00530 0.00522 1.98564 A3 1.83422 -0.00024 0.00000 -0.00642 -0.00639 1.82783 A4 1.98076 0.00020 0.00000 0.00530 0.00523 1.98599 A5 1.83407 -0.00024 0.00000 -0.00643 -0.00641 1.82767 A6 1.83410 -0.00024 0.00000 -0.00643 -0.00640 1.82770 A7 1.94645 0.00013 0.00000 0.00082 0.00082 1.94728 A8 1.94645 0.00013 0.00000 0.00081 0.00081 1.94726 A9 1.88958 -0.00046 0.00000 -0.00229 -0.00229 1.88729 A10 1.90446 -0.00004 0.00000 0.00122 0.00122 1.90568 A11 1.88755 0.00012 0.00000 -0.00031 -0.00031 1.88724 A12 1.88745 0.00012 0.00000 -0.00035 -0.00035 1.88710 A13 1.94633 0.00013 0.00000 0.00083 0.00083 1.94716 A14 1.88995 -0.00045 0.00000 -0.00226 -0.00226 1.88769 A15 1.94627 0.00013 0.00000 0.00080 0.00080 1.94706 A16 1.88757 0.00011 0.00000 -0.00034 -0.00034 1.88723 A17 1.90441 -0.00004 0.00000 0.00122 0.00121 1.90563 A18 1.88744 0.00012 0.00000 -0.00035 -0.00035 1.88709 A19 1.94641 0.00013 0.00000 0.00081 0.00081 1.94722 A20 1.94625 0.00013 0.00000 0.00081 0.00081 1.94706 A21 1.89001 -0.00046 0.00000 -0.00226 -0.00226 1.88775 A22 1.90441 -0.00004 0.00000 0.00121 0.00121 1.90563 A23 1.88755 0.00012 0.00000 -0.00033 -0.00033 1.88721 A24 1.88732 0.00012 0.00000 -0.00034 -0.00034 1.88698 D1 -3.06243 0.00027 0.00000 0.00754 0.00755 -3.05488 D2 -0.92833 0.00041 0.00000 0.01028 0.01029 -0.91804 D3 1.14615 0.00034 0.00000 0.00888 0.00889 1.15504 D4 0.92618 -0.00041 0.00000 -0.01032 -0.01034 0.91584 D5 3.06028 -0.00027 0.00000 -0.00758 -0.00759 3.05269 D6 -1.14842 -0.00034 0.00000 -0.00899 -0.00900 -1.15742 D7 -1.06814 -0.00007 0.00000 -0.00141 -0.00141 -1.06955 D8 1.06596 0.00007 0.00000 0.00133 0.00133 1.06729 D9 3.14044 -0.00000 0.00000 -0.00007 -0.00007 3.14037 D10 3.06066 -0.00027 0.00000 -0.00731 -0.00732 3.05334 D11 -1.14774 -0.00034 0.00000 -0.00866 -0.00867 -1.15641 D12 0.92684 -0.00041 0.00000 -0.01004 -0.01005 0.91679 D13 -0.92812 0.00041 0.00000 0.01055 0.01056 -0.91755 D14 1.14666 0.00034 0.00000 0.00920 0.00921 1.15588 D15 -3.06194 0.00027 0.00000 0.00782 0.00783 -3.05411 D16 1.06628 0.00007 0.00000 0.00163 0.00163 1.06791 D17 3.14106 0.00000 0.00000 0.00028 0.00028 3.14134 D18 -1.06754 -0.00007 0.00000 -0.00110 -0.00110 -1.06864 D19 -3.06370 0.00027 0.00000 0.00768 0.00769 -3.05601 D20 -0.92982 0.00041 0.00000 0.01040 0.01041 -0.91941 D21 1.14465 0.00034 0.00000 0.00903 0.00904 1.15369 D22 0.92508 -0.00041 0.00000 -0.01016 -0.01017 0.91491 D23 3.05896 -0.00027 0.00000 -0.00744 -0.00745 3.05151 D24 -1.14976 -0.00034 0.00000 -0.00880 -0.00881 -1.15857 D25 -1.06930 -0.00007 0.00000 -0.00123 -0.00123 -1.07054 D26 1.06457 0.00007 0.00000 0.00149 0.00149 1.06606 D27 3.13904 -0.00000 0.00000 0.00012 0.00012 3.13916 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.014509 0.001800 NO RMS Displacement 0.004100 0.001200 NO Predicted change in Energy=-3.773554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026819 -0.048094 0.016349 2 6 0 -0.002714 -0.004619 1.532669 3 1 0 1.020050 -0.001057 1.918398 4 1 0 -0.535091 0.868769 1.918159 5 1 0 -0.506590 -0.905197 1.908504 6 6 0 -1.418716 0.065402 -0.576511 7 1 0 -1.387381 0.119552 -1.667793 8 1 0 -1.984893 -0.832636 -0.294996 9 1 0 -1.950542 0.938096 -0.188690 10 6 0 0.800981 -1.172930 -0.576377 11 1 0 0.828552 -1.119478 -1.667813 12 1 0 1.823642 -1.165446 -0.190432 13 1 0 0.335818 -2.126529 -0.292558 14 17 0 0.920001 1.649098 -0.563182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517134 0.000000 3 H 2.171621 1.093090 0.000000 4 H 2.171603 1.093085 1.781870 0.000000 5 H 2.131913 1.098264 1.774316 1.774221 0.000000 6 C 1.517149 2.541378 3.489494 2.765786 2.819457 7 H 2.171536 3.489366 4.320999 3.761220 3.823062 8 H 2.132251 2.820461 3.823652 3.145593 2.654441 9 H 2.171479 2.765107 3.761149 2.539118 3.143397 10 C 1.517179 2.541446 2.764992 3.489460 2.820648 11 H 2.171618 3.489556 3.761442 4.321093 3.823423 12 H 2.171507 2.766257 2.539435 3.761358 3.146942 13 H 2.132327 2.819319 3.142313 3.823292 2.654426 14 Cl 2.028000 2.824672 2.981821 2.980479 3.829988 6 7 8 9 10 6 C 0.000000 7 H 1.093073 0.000000 8 H 1.098307 1.774332 0.000000 9 H 1.093087 1.781827 1.774252 0.000000 10 C 2.541754 2.765977 2.820650 3.489642 0.000000 11 H 2.764976 2.538810 3.143625 3.760954 1.093092 12 H 3.489546 3.760916 3.824479 4.320805 1.093090 13 H 2.821981 3.147311 2.657041 3.824938 1.098308 14 Cl 2.824511 2.980552 3.830057 2.980903 2.824567 11 12 13 14 11 H 0.000000 12 H 1.781845 0.000000 13 H 1.774335 1.774184 0.000000 14 Cl 2.982212 2.979458 3.830126 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): 4.4671500 2.7699220 2.7696085 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 234.6523909498 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.026819 -0.048094 0.016349 2 C 2 1.9255 1.100 -0.002714 -0.004619 1.532669 3 H 3 1.4430 1.100 1.020050 -0.001057 1.918398 4 H 4 1.4430 1.100 -0.535091 0.868769 1.918159 5 H 5 1.4430 1.100 -0.506590 -0.905197 1.908504 6 C 6 1.9255 1.100 -1.418716 0.065402 -0.576511 7 H 7 1.4430 1.100 -1.387381 0.119552 -1.667793 8 H 8 1.4430 1.100 -1.984893 -0.832636 -0.294996 9 H 9 1.4430 1.100 -1.950542 0.938096 -0.188690 10 C 10 1.9255 1.100 0.800981 -1.172930 -0.576377 11 H 11 1.4430 1.100 0.828552 -1.119478 -1.667813 12 H 12 1.4430 1.100 1.823642 -1.165446 -0.190432 13 H 13 1.4430 1.100 0.335818 -2.126529 -0.292558 14 Cl 14 1.9735 1.100 0.920001 1.649098 -0.563182 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003222 -0.005763 0.001966 Rot= 1.000000 -0.000003 -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= 3682992. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 772 104. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 696 230. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -618.060534566 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 0.008284071 0.014846999 -0.005070147 2 6 0.000020293 0.000040574 0.000000515 3 1 0.000000313 0.000004589 0.000000834 4 1 -0.000000196 0.000005702 -0.000001876 5 1 -0.000000482 0.000006095 -0.000001656 6 6 0.000006860 0.000035093 -0.000018802 7 1 -0.000001511 -0.000005394 -0.000001913 8 1 0.000004120 -0.000000799 0.000003115 9 1 -0.000001012 -0.000000182 -0.000004066 10 6 0.000026650 0.000023137 -0.000014855 11 1 -0.000000447 -0.000008161 0.000002327 12 1 0.000000746 -0.000003198 0.000002598 13 1 -0.000004095 0.000001362 0.000007205 14 17 -0.008335309 -0.014945816 0.005096723 ------------------------------------------------------------------- Cartesian Forces: Max 0.014945816 RMS 0.003884041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017855849 RMS 0.002231990 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= -3.86D-05 DEPred=-3.77D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 5.0454D-01 1.2498D-01 Trust test= 1.02D+00 RLast= 4.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03651 0.05020 Eigenvalues --- 0.05434 0.05440 0.05871 0.05875 0.05877 Eigenvalues --- 0.07363 0.07382 0.15818 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16902 0.19401 0.19444 0.28733 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.67978123D-03 Quartic linear search produced a step of 0.02765. Iteration 1 RMS(Cart)= 0.00016031 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 2.86697 0.00000 -0.00009 0.00008 -0.00001 2.86696 R2 2.86700 0.00000 -0.00009 0.00008 -0.00001 2.86698 R3 2.86705 0.00000 -0.00009 0.00008 -0.00001 2.86704 R4 3.83236 -0.01786 0.00000 0.00000 -0.00000 3.83236 R5 2.06564 0.00000 -0.00001 0.00000 -0.00000 2.06564 R6 2.06563 0.00000 -0.00001 0.00000 -0.00000 2.06563 R7 2.07542 -0.00000 0.00001 -0.00000 0.00001 2.07543 R8 2.06561 0.00000 -0.00001 0.00000 -0.00000 2.06560 R9 2.07550 -0.00000 0.00001 -0.00000 0.00001 2.07551 R10 2.06563 0.00000 -0.00001 0.00000 -0.00000 2.06563 R11 2.06564 0.00000 -0.00001 0.00000 -0.00001 2.06564 R12 2.06564 0.00000 -0.00001 0.00000 -0.00000 2.06564 R13 2.07550 -0.00000 0.00001 -0.00000 0.00001 2.07551 A1 1.98558 0.00001 0.00014 0.00003 0.00017 1.98575 A2 1.98564 0.00001 0.00014 0.00003 0.00017 1.98581 A3 1.82783 -0.00001 -0.00018 -0.00003 -0.00021 1.82762 A4 1.98599 0.00000 0.00014 0.00002 0.00016 1.98615 A5 1.82767 -0.00001 -0.00018 -0.00003 -0.00020 1.82746 A6 1.82770 -0.00001 -0.00018 -0.00003 -0.00020 1.82750 A7 1.94728 0.00000 0.00002 -0.00001 0.00001 1.94729 A8 1.94726 0.00000 0.00002 -0.00001 0.00001 1.94727 A9 1.88729 -0.00001 -0.00006 0.00005 -0.00001 1.88728 A10 1.90568 -0.00000 0.00003 -0.00001 0.00002 1.90570 A11 1.88724 0.00000 -0.00001 -0.00001 -0.00002 1.88722 A12 1.88710 0.00000 -0.00001 -0.00001 -0.00002 1.88708 A13 1.94716 0.00000 0.00002 -0.00001 0.00002 1.94717 A14 1.88769 -0.00001 -0.00006 0.00004 -0.00003 1.88766 A15 1.94706 0.00000 0.00002 -0.00001 0.00002 1.94708 A16 1.88723 0.00000 -0.00001 -0.00001 -0.00002 1.88721 A17 1.90563 -0.00000 0.00003 -0.00001 0.00002 1.90565 A18 1.88709 0.00000 -0.00001 -0.00000 -0.00001 1.88708 A19 1.94722 0.00000 0.00002 -0.00001 0.00001 1.94723 A20 1.94706 0.00000 0.00002 -0.00001 0.00002 1.94708 A21 1.88775 -0.00001 -0.00006 0.00004 -0.00002 1.88773 A22 1.90563 -0.00000 0.00003 -0.00001 0.00002 1.90565 A23 1.88721 0.00000 -0.00001 -0.00001 -0.00002 1.88719 A24 1.88698 0.00000 -0.00001 -0.00000 -0.00001 1.88697 D1 -3.05488 0.00001 0.00021 0.00005 0.00026 -3.05462 D2 -0.91804 0.00001 0.00028 0.00002 0.00031 -0.91773 D3 1.15504 0.00001 0.00025 0.00004 0.00028 1.15532 D4 0.91584 -0.00001 -0.00029 -0.00002 -0.00031 0.91553 D5 3.05269 -0.00001 -0.00021 -0.00005 -0.00026 3.05242 D6 -1.15742 -0.00001 -0.00025 -0.00004 -0.00029 -1.15771 D7 -1.06955 -0.00000 -0.00004 0.00001 -0.00003 -1.06958 D8 1.06729 0.00000 0.00004 -0.00002 0.00002 1.06731 D9 3.14037 -0.00000 -0.00000 -0.00000 -0.00000 3.14037 D10 3.05334 -0.00001 -0.00020 -0.00009 -0.00029 3.05305 D11 -1.15641 -0.00001 -0.00024 -0.00008 -0.00032 -1.15673 D12 0.91679 -0.00001 -0.00028 -0.00006 -0.00034 0.91645 D13 -0.91755 0.00001 0.00029 -0.00001 0.00029 -0.91727 D14 1.15588 0.00001 0.00025 0.00000 0.00026 1.15613 D15 -3.05411 0.00001 0.00022 0.00002 0.00024 -3.05387 D16 1.06791 0.00000 0.00005 -0.00005 -0.00000 1.06791 D17 3.14134 -0.00000 0.00001 -0.00004 -0.00003 3.14131 D18 -1.06864 -0.00000 -0.00003 -0.00002 -0.00005 -1.06869 D19 -3.05601 0.00001 0.00021 0.00003 0.00025 -3.05576 D20 -0.91941 0.00001 0.00029 0.00001 0.00030 -0.91912 D21 1.15369 0.00001 0.00025 0.00003 0.00028 1.15397 D22 0.91491 -0.00001 -0.00028 -0.00005 -0.00033 0.91458 D23 3.05151 -0.00001 -0.00021 -0.00007 -0.00028 3.05123 D24 -1.15857 -0.00001 -0.00024 -0.00005 -0.00030 -1.15887 D25 -1.07054 -0.00000 -0.00003 -0.00001 -0.00004 -1.07058 D26 1.06606 0.00000 0.00004 -0.00003 0.00001 1.06607 D27 3.13916 0.00000 0.00000 -0.00001 -0.00001 3.13916 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-3.159462D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5171 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5172 -DE/DX = 0.0 ! ! R4 R(1,14) 2.028 -DE/DX = -0.0179 ! ! R5 R(2,3) 1.0931 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0931 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0983 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0931 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0983 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0931 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0931 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0931 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.7656 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.7686 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.7269 -DE/DX = 0.0 ! ! A4 A(6,1,10) 113.789 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.7176 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.7194 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.5707 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.5696 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.1338 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.1871 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1309 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.1229 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.5639 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.1564 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.5584 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1304 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.1844 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1223 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.5672 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.5584 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.1603 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.1843 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1293 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.116 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -175.0319 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -52.5997 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 66.1789 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 52.4739 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.9061 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -66.3152 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.2808 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.1513 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.93 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.9437 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -66.2576 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 52.5281 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -52.572 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 66.2268 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.9876 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.187 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9858 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.2286 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -175.0964 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -52.6786 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.1017 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 52.4207 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 174.8385 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -66.3812 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.3373 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.0806 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8609 -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 -0.027887 -0.050013 0.017007 2 6 0 -0.003634 -0.006263 1.533310 3 1 0 1.019160 -0.002657 1.918953 4 1 0 -0.535986 0.867178 1.918707 5 1 0 -0.507483 -0.906780 1.909345 6 6 0 -1.419701 0.063756 -0.575979 7 1 0 -1.388270 0.117973 -1.667252 8 1 0 -1.986029 -0.834232 -0.294587 9 1 0 -1.951449 0.936479 -0.188125 10 6 0 0.800097 -1.174638 -0.575842 11 1 0 0.827640 -1.121093 -1.667272 12 1 0 1.822756 -1.167048 -0.189897 13 1 0 0.335076 -2.128339 -0.292114 14 17 0 0.932008 1.670610 -0.570525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517128 0.000000 3 H 2.171624 1.093088 0.000000 4 H 2.171605 1.093083 1.781879 0.000000 5 H 2.131901 1.098270 1.774308 1.774212 0.000000 6 C 1.517142 2.541505 3.489576 2.765845 2.819737 7 H 2.171540 3.489448 4.321012 3.761223 3.823343 8 H 2.132231 2.820750 3.823930 3.145805 2.654934 9 H 2.171483 2.765156 3.761154 2.539110 3.143568 10 C 1.517171 2.541575 2.765056 3.489543 2.820934 11 H 2.171620 3.489640 3.761461 4.321105 3.823698 12 H 2.171510 2.766326 2.539453 3.761376 3.147152 13 H 2.132308 2.819593 3.142501 3.823559 2.654907 14 Cl 2.056000 2.848412 3.000820 2.999464 3.855493 6 7 8 9 10 6 C 0.000000 7 H 1.093071 0.000000 8 H 1.098313 1.774323 0.000000 9 H 1.093084 1.781836 1.774246 0.000000 10 C 2.541874 2.766038 2.820900 3.489720 0.000000 11 H 2.765019 2.538807 3.143769 3.760960 1.093090 12 H 3.489623 3.760924 3.824731 4.320817 1.093089 13 H 2.822252 3.147515 2.657489 3.825196 1.098314 14 Cl 2.848253 2.999530 3.855556 2.999917 2.848309 11 12 13 14 11 H 0.000000 12 H 1.781855 0.000000 13 H 1.774324 1.774182 0.000000 14 Cl 3.001225 2.998435 3.855627 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): 4.4667424 2.7273230 2.7270264 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 233.6487502658 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.027887 -0.050013 0.017007 2 C 2 1.9255 1.100 -0.003634 -0.006263 1.533310 3 H 3 1.4430 1.100 1.019160 -0.002657 1.918953 4 H 4 1.4430 1.100 -0.535986 0.867178 1.918707 5 H 5 1.4430 1.100 -0.507483 -0.906780 1.909345 6 C 6 1.9255 1.100 -1.419701 0.063756 -0.575979 7 H 7 1.4430 1.100 -1.388270 0.117973 -1.667252 8 H 8 1.4430 1.100 -1.986029 -0.834232 -0.294587 9 H 9 1.4430 1.100 -1.951449 0.936479 -0.188125 10 C 10 1.9255 1.100 0.800097 -1.174638 -0.575842 11 H 11 1.4430 1.100 0.827640 -1.121093 -1.667272 12 H 12 1.4430 1.100 1.822756 -1.167048 -0.189897 13 H 13 1.4430 1.100 0.335076 -2.128339 -0.292114 14 Cl 14 1.9735 1.100 0.932008 1.670610 -0.570525 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006531 0.011702 -0.003994 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= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 714 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-15 for 1064 251. Error on total polarization charges = 0.00899 SCF Done: E(RB3LYP) = -618.059503424 A.U. after 8 cycles NFock= 8 Conv=0.74D-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 0.007728842 0.013848474 -0.004727204 2 6 0.000740929 0.001327330 -0.000618068 3 1 -0.000030347 -0.000031896 0.000032987 4 1 -0.000017222 -0.000043392 0.000032148 5 1 -0.000039071 -0.000059653 -0.000262578 6 6 0.000889825 0.001309052 -0.000384512 7 1 -0.000049639 -0.000049691 0.000013055 8 1 0.000225879 -0.000080414 0.000132219 9 1 -0.000041110 -0.000048510 -0.000002140 10 6 0.000651289 0.001447661 -0.000389236 11 1 -0.000009563 -0.000064787 0.000016538 12 1 -0.000020718 -0.000064283 0.000003566 13 1 -0.000187376 0.000148166 0.000138450 14 17 -0.009841717 -0.017638057 0.006014776 ------------------------------------------------------------------- Cartesian Forces: Max 0.017638057 RMS 0.004158373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021074580 RMS 0.002648754 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 --- 0.00368 0.00418 0.00420 0.03650 0.05020 Eigenvalues --- 0.05434 0.05440 0.05871 0.05875 0.05877 Eigenvalues --- 0.07365 0.07383 0.15817 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16902 0.19406 0.19449 0.28733 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.36413048D-05 EMin= 3.67978579D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00409756 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00003393 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001710 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 2.86696 -0.00077 0.00000 -0.00328 -0.00328 2.86367 R2 2.86698 -0.00076 0.00000 -0.00328 -0.00328 2.86371 R3 2.86704 -0.00076 0.00000 -0.00328 -0.00328 2.86376 R4 3.88528 -0.02107 0.00000 0.00000 0.00000 3.88528 R5 2.06564 -0.00002 0.00000 -0.00028 -0.00028 2.06535 R6 2.06563 -0.00002 0.00000 -0.00028 -0.00028 2.06534 R7 2.07543 -0.00002 0.00000 0.00050 0.00050 2.07593 R8 2.06560 -0.00002 0.00000 -0.00028 -0.00028 2.06532 R9 2.07551 -0.00002 0.00000 0.00049 0.00049 2.07600 R10 2.06563 -0.00002 0.00000 -0.00028 -0.00028 2.06535 R11 2.06564 -0.00002 0.00000 -0.00028 -0.00028 2.06536 R12 2.06564 -0.00002 0.00000 -0.00028 -0.00028 2.06535 R13 2.07551 -0.00002 0.00000 0.00051 0.00051 2.07602 A1 1.98575 0.00019 0.00000 0.00511 0.00504 1.99079 A2 1.98581 0.00019 0.00000 0.00519 0.00512 1.99093 A3 1.82762 -0.00024 0.00000 -0.00640 -0.00638 1.82125 A4 1.98615 0.00019 0.00000 0.00517 0.00510 1.99125 A5 1.82746 -0.00024 0.00000 -0.00641 -0.00639 1.82108 A6 1.82750 -0.00024 0.00000 -0.00641 -0.00638 1.82111 A7 1.94729 0.00013 0.00000 0.00080 0.00080 1.94809 A8 1.94727 0.00013 0.00000 0.00078 0.00078 1.94805 A9 1.88728 -0.00045 0.00000 -0.00225 -0.00225 1.88503 A10 1.90570 -0.00004 0.00000 0.00123 0.00123 1.90693 A11 1.88722 0.00012 0.00000 -0.00032 -0.00032 1.88691 A12 1.88708 0.00012 0.00000 -0.00036 -0.00036 1.88672 A13 1.94717 0.00013 0.00000 0.00081 0.00081 1.94798 A14 1.88766 -0.00045 0.00000 -0.00223 -0.00223 1.88543 A15 1.94708 0.00012 0.00000 0.00078 0.00078 1.94785 A16 1.88721 0.00011 0.00000 -0.00035 -0.00035 1.88686 A17 1.90565 -0.00004 0.00000 0.00124 0.00124 1.90688 A18 1.88708 0.00011 0.00000 -0.00035 -0.00035 1.88673 A19 1.94723 0.00012 0.00000 0.00077 0.00077 1.94800 A20 1.94708 0.00013 0.00000 0.00079 0.00079 1.94787 A21 1.88773 -0.00045 0.00000 -0.00222 -0.00222 1.88551 A22 1.90565 -0.00004 0.00000 0.00123 0.00123 1.90688 A23 1.88719 0.00012 0.00000 -0.00034 -0.00034 1.88685 A24 1.88697 0.00011 0.00000 -0.00035 -0.00035 1.88662 D1 -3.05462 0.00027 0.00000 0.00759 0.00760 -3.04702 D2 -0.91773 0.00040 0.00000 0.01033 0.01034 -0.90739 D3 1.15532 0.00033 0.00000 0.00892 0.00893 1.16426 D4 0.91553 -0.00040 0.00000 -0.01039 -0.01040 0.90513 D5 3.05242 -0.00026 0.00000 -0.00766 -0.00767 3.04476 D6 -1.15771 -0.00033 0.00000 -0.00906 -0.00907 -1.16678 D7 -1.06958 -0.00007 0.00000 -0.00142 -0.00142 -1.07100 D8 1.06731 0.00007 0.00000 0.00131 0.00131 1.06863 D9 3.14037 -0.00000 0.00000 -0.00009 -0.00009 3.14028 D10 3.05305 -0.00026 0.00000 -0.00735 -0.00736 3.04569 D11 -1.15673 -0.00033 0.00000 -0.00871 -0.00872 -1.16545 D12 0.91645 -0.00040 0.00000 -0.01009 -0.01010 0.90635 D13 -0.91727 0.00040 0.00000 0.01065 0.01066 -0.90661 D14 1.15613 0.00033 0.00000 0.00929 0.00930 1.16544 D15 -3.05387 0.00027 0.00000 0.00791 0.00792 -3.04595 D16 1.06791 0.00007 0.00000 0.00166 0.00166 1.06957 D17 3.14131 0.00000 0.00000 0.00030 0.00030 -3.14157 D18 -1.06869 -0.00007 0.00000 -0.00108 -0.00108 -1.06977 D19 -3.05576 0.00026 0.00000 0.00790 0.00791 -3.04786 D20 -0.91912 0.00040 0.00000 0.01062 0.01063 -0.90849 D21 1.15397 0.00033 0.00000 0.00926 0.00927 1.16324 D22 0.91458 -0.00040 0.00000 -0.01007 -0.01008 0.90451 D23 3.05123 -0.00026 0.00000 -0.00735 -0.00736 3.04387 D24 -1.15887 -0.00033 0.00000 -0.00871 -0.00872 -1.16758 D25 -1.07058 -0.00007 0.00000 -0.00107 -0.00107 -1.07165 D26 1.06607 0.00007 0.00000 0.00165 0.00165 1.06772 D27 3.13916 0.00000 0.00000 0.00029 0.00029 3.13945 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.014459 0.001800 NO RMS Displacement 0.004090 0.001200 NO Predicted change in Energy=-3.688517D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032133 -0.057664 0.019613 2 6 0 -0.003214 -0.005519 1.533830 3 1 0 1.020312 -0.001142 1.917092 4 1 0 -0.535290 0.868976 1.916789 5 1 0 -0.506471 -0.904860 1.914217 6 6 0 -1.420011 0.064507 -0.576484 7 1 0 -1.386119 0.119139 -1.667514 8 1 0 -1.990167 -0.831978 -0.297022 9 1 0 -1.949283 0.938313 -0.188101 10 6 0 0.800958 -1.174462 -0.576433 11 1 0 0.827967 -1.118204 -1.667590 12 1 0 1.823097 -1.164506 -0.189592 13 1 0 0.338957 -2.130661 -0.295148 14 17 0 0.927695 1.662994 -0.567927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515391 0.000000 3 H 2.170544 1.092938 0.000000 4 H 2.170508 1.092933 1.782415 0.000000 5 H 2.128911 1.098534 1.774199 1.774072 0.000000 6 C 1.515408 2.542762 3.489614 2.765196 2.824504 7 H 2.170469 3.489494 4.319117 3.759440 3.827683 8 H 2.129252 2.825426 3.828259 3.148153 2.663878 9 H 2.170387 2.764606 3.759376 2.536679 3.146226 10 C 1.515436 2.542898 2.764500 3.489606 2.825844 11 H 2.170523 3.489702 3.759624 4.319158 3.828261 12 H 2.170425 2.765655 2.536927 3.759505 3.149653 13 H 2.129342 2.824618 3.145330 3.828157 2.664325 14 Cl 2.056000 2.840406 2.992197 2.990752 3.848603 6 7 8 9 10 6 C 0.000000 7 H 1.092923 0.000000 8 H 1.098573 1.774189 0.000000 9 H 1.092935 1.782376 1.774110 0.000000 10 C 2.543176 2.765351 2.825906 3.489763 0.000000 11 H 2.764547 2.536374 3.146786 3.759158 1.092941 12 H 3.489686 3.759131 3.829243 4.318877 1.092938 13 H 2.826991 3.149742 2.666720 3.829635 1.098582 14 Cl 2.840238 2.991039 3.848661 2.991058 2.840297 11 12 13 14 11 H 0.000000 12 H 1.782388 0.000000 13 H 1.774203 1.774054 0.000000 14 Cl 2.992368 2.989923 3.848744 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): 4.4627658 2.7396692 2.7393460 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 233.9034275132 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.032133 -0.057664 0.019613 2 C 2 1.9255 1.100 -0.003214 -0.005519 1.533830 3 H 3 1.4430 1.100 1.020312 -0.001142 1.917092 4 H 4 1.4430 1.100 -0.535290 0.868976 1.916789 5 H 5 1.4430 1.100 -0.506471 -0.904860 1.914217 6 C 6 1.9255 1.100 -1.420011 0.064507 -0.576484 7 H 7 1.4430 1.100 -1.386119 0.119139 -1.667514 8 H 8 1.4430 1.100 -1.990167 -0.831978 -0.297022 9 H 9 1.4430 1.100 -1.949283 0.938313 -0.188101 10 C 10 1.9255 1.100 0.800958 -1.174462 -0.576433 11 H 11 1.4430 1.100 0.827967 -1.118204 -1.667590 12 H 12 1.4430 1.100 1.823097 -1.164506 -0.189592 13 H 13 1.4430 1.100 0.338957 -2.130661 -0.295148 14 Cl 14 1.9735 1.100 0.927695 1.662994 -0.567927 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003213 -0.005743 0.001957 Rot= 1.000000 -0.000001 -0.000005 -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= 3729675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 778 106. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1109. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 667 279. Error on total polarization charges = 0.00898 SCF Done: E(RB3LYP) = -618.059541135 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 0.009145630 0.016392615 -0.005597330 2 6 0.000020414 0.000040426 -0.000001642 3 1 0.000001456 0.000005842 0.000000206 4 1 0.000000202 0.000006160 -0.000001940 5 1 0.000000630 0.000006393 -0.000001112 6 6 0.000007675 0.000033064 -0.000017102 7 1 -0.000002781 -0.000006666 -0.000001496 8 1 0.000003765 -0.000001379 0.000003883 9 1 -0.000001837 -0.000000906 -0.000003540 10 6 0.000025183 0.000023924 -0.000014013 11 1 -0.000001031 -0.000008643 0.000002062 12 1 0.000001101 -0.000002702 0.000001918 13 1 -0.000003470 0.000001311 0.000007531 14 17 -0.009196938 -0.016489439 0.005622574 ------------------------------------------------------------------- Cartesian Forces: Max 0.016489439 RMS 0.004286730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019700217 RMS 0.002462535 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= -3.77D-05 DEPred=-3.69D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 5.0454D-01 1.2552D-01 Trust test= 1.02D+00 RLast= 4.18D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03544 0.05016 Eigenvalues --- 0.05423 0.05429 0.05885 0.05888 0.05891 Eigenvalues --- 0.07417 0.07436 0.15807 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16883 0.19564 0.19609 0.28777 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68000746D-03 Quartic linear search produced a step of 0.02754. Iteration 1 RMS(Cart)= 0.00015701 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 2.86367 0.00000 -0.00009 0.00007 -0.00002 2.86366 R2 2.86371 0.00000 -0.00009 0.00008 -0.00001 2.86369 R3 2.86376 0.00000 -0.00009 0.00007 -0.00002 2.86374 R4 3.88528 -0.01970 0.00000 0.00000 0.00000 3.88528 R5 2.06535 0.00000 -0.00001 0.00000 -0.00000 2.06535 R6 2.06534 0.00000 -0.00001 0.00000 -0.00000 2.06534 R7 2.07593 -0.00000 0.00001 -0.00000 0.00001 2.07594 R8 2.06532 0.00000 -0.00001 0.00000 -0.00000 2.06532 R9 2.07600 -0.00000 0.00001 -0.00000 0.00001 2.07601 R10 2.06535 0.00000 -0.00001 0.00000 -0.00000 2.06534 R11 2.06536 0.00000 -0.00001 0.00000 -0.00001 2.06535 R12 2.06535 0.00000 -0.00001 0.00001 -0.00000 2.06535 R13 2.07602 -0.00000 0.00001 -0.00000 0.00001 2.07603 A1 1.99079 0.00001 0.00014 0.00002 0.00016 1.99095 A2 1.99093 0.00001 0.00014 0.00002 0.00016 1.99109 A3 1.82125 -0.00001 -0.00018 -0.00003 -0.00020 1.82104 A4 1.99125 0.00000 0.00014 0.00001 0.00015 1.99140 A5 1.82108 -0.00001 -0.00018 -0.00003 -0.00020 1.82087 A6 1.82111 -0.00001 -0.00018 -0.00002 -0.00020 1.82091 A7 1.94809 0.00000 0.00002 -0.00001 0.00001 1.94811 A8 1.94805 0.00000 0.00002 -0.00001 0.00001 1.94806 A9 1.88503 -0.00001 -0.00006 0.00005 -0.00002 1.88501 A10 1.90693 -0.00000 0.00003 -0.00001 0.00002 1.90695 A11 1.88691 0.00000 -0.00001 -0.00001 -0.00002 1.88689 A12 1.88672 0.00000 -0.00001 -0.00001 -0.00002 1.88670 A13 1.94798 0.00000 0.00002 -0.00000 0.00002 1.94800 A14 1.88543 -0.00001 -0.00006 0.00004 -0.00002 1.88541 A15 1.94785 0.00000 0.00002 -0.00000 0.00002 1.94787 A16 1.88686 0.00000 -0.00001 -0.00001 -0.00002 1.88684 A17 1.90688 -0.00000 0.00003 -0.00001 0.00002 1.90690 A18 1.88673 0.00000 -0.00001 -0.00001 -0.00001 1.88671 A19 1.94800 0.00000 0.00002 -0.00000 0.00002 1.94802 A20 1.94787 0.00000 0.00002 -0.00000 0.00002 1.94789 A21 1.88551 -0.00001 -0.00006 0.00004 -0.00002 1.88548 A22 1.90688 -0.00000 0.00003 -0.00001 0.00002 1.90690 A23 1.88685 0.00000 -0.00001 -0.00001 -0.00002 1.88683 A24 1.88662 0.00000 -0.00001 -0.00000 -0.00001 1.88661 D1 -3.04702 0.00001 0.00021 0.00007 0.00028 -3.04674 D2 -0.90739 0.00001 0.00028 0.00004 0.00032 -0.90707 D3 1.16426 0.00001 0.00025 0.00005 0.00030 1.16455 D4 0.90513 -0.00001 -0.00029 -0.00001 -0.00029 0.90484 D5 3.04476 -0.00001 -0.00021 -0.00003 -0.00025 3.04451 D6 -1.16678 -0.00001 -0.00025 -0.00002 -0.00027 -1.16705 D7 -1.07100 -0.00000 -0.00004 0.00003 -0.00001 -1.07101 D8 1.06863 0.00000 0.00004 0.00000 0.00004 1.06867 D9 3.14028 -0.00000 -0.00000 0.00001 0.00001 3.14029 D10 3.04569 -0.00001 -0.00020 -0.00008 -0.00029 3.04541 D11 -1.16545 -0.00001 -0.00024 -0.00008 -0.00032 -1.16577 D12 0.90635 -0.00001 -0.00028 -0.00006 -0.00034 0.90601 D13 -0.90661 0.00001 0.00029 -0.00001 0.00029 -0.90632 D14 1.16544 0.00001 0.00026 0.00000 0.00026 1.16569 D15 -3.04595 0.00001 0.00022 0.00002 0.00024 -3.04572 D16 1.06957 0.00000 0.00005 -0.00004 0.00000 1.06957 D17 -3.14157 -0.00000 0.00001 -0.00004 -0.00003 3.14159 D18 -1.06977 -0.00000 -0.00003 -0.00002 -0.00005 -1.06982 D19 -3.04786 0.00001 0.00022 0.00003 0.00024 -3.04761 D20 -0.90849 0.00001 0.00029 0.00000 0.00030 -0.90819 D21 1.16324 0.00001 0.00026 0.00002 0.00028 1.16352 D22 0.90451 -0.00001 -0.00028 -0.00005 -0.00033 0.90418 D23 3.04387 -0.00001 -0.00020 -0.00007 -0.00028 3.04360 D24 -1.16758 -0.00001 -0.00024 -0.00005 -0.00029 -1.16788 D25 -1.07165 -0.00000 -0.00003 -0.00001 -0.00004 -1.07169 D26 1.06772 0.00000 0.00005 -0.00003 0.00001 1.06773 D27 3.13945 0.00000 0.00001 -0.00001 -0.00001 3.13944 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000493 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.039287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5154 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5154 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5154 -DE/DX = 0.0 ! ! R4 R(1,14) 2.056 -DE/DX = -0.0197 ! ! R5 R(2,3) 1.0929 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0929 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0985 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0929 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0986 -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) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.0639 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.0717 -DE/DX = 0.0 ! ! A3 A(2,1,14) 104.3497 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.09 -DE/DX = 0.0 ! ! A5 A(6,1,14) 104.34 -DE/DX = 0.0 ! ! A6 A(10,1,14) 104.3421 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6175 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.6149 -DE/DX = 0.0 ! ! A9 A(1,2,5) 108.0042 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.2589 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.1119 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.101 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.6111 -DE/DX = 0.0 ! ! A14 A(1,6,8) 108.0271 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6038 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.1094 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.2563 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.1015 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6124 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6047 -DE/DX = 0.0 ! ! A21 A(1,10,13) 108.0316 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.2559 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.1087 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0956 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.5813 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -51.9898 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 66.707 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 51.8602 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 174.4517 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -66.8515 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.3636 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.2279 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9247 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.5055 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -66.7753 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 51.93 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -51.9447 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 66.7745 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.5202 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.282 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 180.0012 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.2935 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.6293 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -52.0528 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 66.6486 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 51.8245 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 174.401 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -66.8975 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.4009 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.1756 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.877 -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 -0.033199 -0.059580 0.020270 2 6 0 -0.004133 -0.007164 1.534466 3 1 0 1.019423 -0.002731 1.917643 4 1 0 -0.536198 0.867373 1.917336 5 1 0 -0.507350 -0.906453 1.915050 6 6 0 -1.420992 0.062862 -0.575950 7 1 0 -1.387005 0.117557 -1.666972 8 1 0 -1.991301 -0.833571 -0.296611 9 1 0 -1.950187 0.936699 -0.187537 10 6 0 0.800071 -1.176168 -0.575896 11 1 0 0.827051 -1.119822 -1.667047 12 1 0 1.822207 -1.166112 -0.189053 13 1 0 0.338207 -2.132466 -0.294700 14 17 0 0.939704 1.684509 -0.575270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515382 0.000000 3 H 2.170546 1.092937 0.000000 4 H 2.170510 1.092931 1.782425 0.000000 5 H 2.128897 1.098541 1.774192 1.774062 0.000000 6 C 1.515401 2.542882 3.489690 2.765244 2.824782 7 H 2.170473 3.489570 4.319124 3.759436 3.827959 8 H 2.129234 2.825709 3.828534 3.148348 2.664369 9 H 2.170391 2.764651 3.759374 2.536663 3.146403 10 C 1.515427 2.543018 2.764562 3.489682 2.826111 11 H 2.170525 3.489779 3.759641 4.319166 3.828520 12 H 2.170429 2.765718 2.536944 3.759523 3.149843 13 H 2.129320 2.824882 3.145519 3.828411 2.664783 14 Cl 2.084000 2.864188 3.011270 3.009831 3.874111 6 7 8 9 10 6 C 0.000000 7 H 1.092921 0.000000 8 H 1.098578 1.774178 0.000000 9 H 1.092933 1.782385 1.774103 0.000000 10 C 2.543289 2.765406 2.826151 3.489835 0.000000 11 H 2.764585 2.536365 3.146925 3.759159 1.092938 12 H 3.489758 3.759135 3.829490 4.318885 1.092937 13 H 2.827251 3.149935 2.667159 3.829883 1.098588 14 Cl 2.864023 3.010104 3.874166 3.010153 2.864083 11 12 13 14 11 H 0.000000 12 H 1.782399 0.000000 13 H 1.774191 1.774051 0.000000 14 Cl 3.011468 3.008990 3.874251 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): 4.4623815 2.6976442 2.6973373 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 232.9148094650 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.033199 -0.059580 0.020270 2 C 2 1.9255 1.100 -0.004133 -0.007164 1.534466 3 H 3 1.4430 1.100 1.019423 -0.002731 1.917643 4 H 4 1.4430 1.100 -0.536198 0.867373 1.917336 5 H 5 1.4430 1.100 -0.507350 -0.906453 1.915050 6 C 6 1.9255 1.100 -1.420992 0.062862 -0.575950 7 H 7 1.4430 1.100 -1.387005 0.117557 -1.666972 8 H 8 1.4430 1.100 -1.991301 -0.833571 -0.296611 9 H 9 1.4430 1.100 -1.950187 0.936699 -0.187537 10 C 10 1.9255 1.100 0.800071 -1.176168 -0.575896 11 H 11 1.4430 1.100 0.827051 -1.119822 -1.667047 12 H 12 1.4430 1.100 1.822207 -1.166112 -0.189053 13 H 13 1.4430 1.100 0.338207 -2.132466 -0.294700 14 Cl 14 1.9735 1.100 0.939704 1.684509 -0.575270 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006533 0.011705 -0.003994 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= 3763200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 750 351. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 762 139. Error on total polarization charges = 0.00900 SCF Done: E(RB3LYP) = -618.058424137 A.U. after 8 cycles NFock= 8 Conv=0.92D-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 0.008428708 0.015102657 -0.005154685 2 6 0.000726382 0.001301644 -0.000617998 3 1 -0.000027625 -0.000031326 0.000030823 4 1 -0.000017760 -0.000040686 0.000030208 5 1 -0.000038909 -0.000060673 -0.000255614 6 6 0.000883262 0.001281867 -0.000370985 7 1 -0.000048169 -0.000051194 0.000011285 8 1 0.000219451 -0.000082275 0.000131598 9 1 -0.000040764 -0.000047543 0.000000528 10 6 0.000630485 0.001427382 -0.000377180 11 1 -0.000010716 -0.000061213 0.000014279 12 1 -0.000020172 -0.000063412 0.000005304 13 1 -0.000184613 0.000141908 0.000137200 14 17 -0.010499560 -0.018817137 0.006415237 ------------------------------------------------------------------- Cartesian Forces: Max 0.018817137 RMS 0.004469915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022482894 RMS 0.002823318 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 --- 0.00368 0.00418 0.00420 0.03543 0.05016 Eigenvalues --- 0.05423 0.05429 0.05885 0.05889 0.05891 Eigenvalues --- 0.07419 0.07438 0.15807 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16030 Eigenvalues --- 0.16883 0.19569 0.19614 0.28777 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.18170007D-05 EMin= 3.68001232D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408165 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00003346 RMS(Int)= 0.00001692 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001692 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 2.86366 -0.00076 0.00000 -0.00323 -0.00323 2.86043 R2 2.86369 -0.00075 0.00000 -0.00322 -0.00322 2.86047 R3 2.86374 -0.00075 0.00000 -0.00322 -0.00322 2.86052 R4 3.93819 -0.02248 0.00000 0.00000 -0.00000 3.93819 R5 2.06535 -0.00002 0.00000 -0.00028 -0.00028 2.06507 R6 2.06534 -0.00002 0.00000 -0.00028 -0.00028 2.06507 R7 2.07594 -0.00002 0.00000 0.00051 0.00051 2.07645 R8 2.06532 -0.00001 0.00000 -0.00027 -0.00027 2.06505 R9 2.07601 -0.00002 0.00000 0.00050 0.00050 2.07651 R10 2.06534 -0.00002 0.00000 -0.00028 -0.00028 2.06507 R11 2.06535 -0.00002 0.00000 -0.00027 -0.00027 2.06508 R12 2.06535 -0.00002 0.00000 -0.00028 -0.00028 2.06507 R13 2.07603 -0.00001 0.00000 0.00051 0.00051 2.07654 A1 1.99095 0.00018 0.00000 0.00498 0.00491 1.99586 A2 1.99109 0.00018 0.00000 0.00508 0.00501 1.99610 A3 1.82104 -0.00023 0.00000 -0.00637 -0.00635 1.81469 A4 1.99140 0.00018 0.00000 0.00502 0.00495 1.99635 A5 1.82087 -0.00023 0.00000 -0.00638 -0.00636 1.81451 A6 1.82091 -0.00023 0.00000 -0.00638 -0.00636 1.81456 A7 1.94811 0.00012 0.00000 0.00078 0.00078 1.94889 A8 1.94806 0.00012 0.00000 0.00076 0.00075 1.94882 A9 1.88501 -0.00044 0.00000 -0.00220 -0.00220 1.88281 A10 1.90695 -0.00003 0.00000 0.00124 0.00124 1.90819 A11 1.88689 0.00012 0.00000 -0.00032 -0.00032 1.88657 A12 1.88670 0.00011 0.00000 -0.00037 -0.00037 1.88632 A13 1.94800 0.00012 0.00000 0.00079 0.00079 1.94879 A14 1.88541 -0.00044 0.00000 -0.00220 -0.00220 1.88321 A15 1.94787 0.00012 0.00000 0.00076 0.00076 1.94863 A16 1.88684 0.00011 0.00000 -0.00037 -0.00037 1.88648 A17 1.90690 -0.00003 0.00000 0.00125 0.00125 1.90815 A18 1.88671 0.00011 0.00000 -0.00036 -0.00036 1.88635 A19 1.94802 0.00012 0.00000 0.00074 0.00074 1.94876 A20 1.94789 0.00012 0.00000 0.00078 0.00078 1.94867 A21 1.88548 -0.00044 0.00000 -0.00219 -0.00219 1.88330 A22 1.90690 -0.00003 0.00000 0.00124 0.00124 1.90814 A23 1.88683 0.00012 0.00000 -0.00034 -0.00034 1.88649 A24 1.88661 0.00011 0.00000 -0.00035 -0.00035 1.88626 D1 -3.04674 0.00026 0.00000 0.00766 0.00766 -3.03908 D2 -0.90707 0.00039 0.00000 0.01038 0.01039 -0.89668 D3 1.16455 0.00032 0.00000 0.00898 0.00899 1.17354 D4 0.90484 -0.00039 0.00000 -0.01042 -0.01043 0.89440 D5 3.04451 -0.00026 0.00000 -0.00770 -0.00771 3.03681 D6 -1.16705 -0.00032 0.00000 -0.00910 -0.00911 -1.17616 D7 -1.07101 -0.00007 0.00000 -0.00141 -0.00141 -1.07242 D8 1.06867 0.00007 0.00000 0.00132 0.00132 1.06998 D9 3.14029 -0.00000 0.00000 -0.00008 -0.00008 3.14021 D10 3.04541 -0.00026 0.00000 -0.00741 -0.00742 3.03799 D11 -1.16577 -0.00032 0.00000 -0.00878 -0.00879 -1.17455 D12 0.90601 -0.00039 0.00000 -0.01016 -0.01017 0.89584 D13 -0.90632 0.00039 0.00000 0.01070 0.01071 -0.89561 D14 1.16569 0.00032 0.00000 0.00933 0.00934 1.17503 D15 -3.04572 0.00026 0.00000 0.00795 0.00796 -3.03776 D16 1.06957 0.00007 0.00000 0.00165 0.00165 1.07122 D17 3.14159 0.00000 0.00000 0.00028 0.00028 -3.14132 D18 -1.06982 -0.00007 0.00000 -0.00110 -0.00110 -1.07092 D19 -3.04761 0.00026 0.00000 0.00810 0.00811 -3.03951 D20 -0.90819 0.00039 0.00000 0.01081 0.01082 -0.89738 D21 1.16352 0.00032 0.00000 0.00946 0.00947 1.17298 D22 0.90418 -0.00039 0.00000 -0.00997 -0.00998 0.89420 D23 3.04360 -0.00025 0.00000 -0.00726 -0.00727 3.03633 D24 -1.16788 -0.00032 0.00000 -0.00861 -0.00862 -1.17649 D25 -1.07169 -0.00006 0.00000 -0.00091 -0.00091 -1.07260 D26 1.06773 0.00007 0.00000 0.00180 0.00180 1.06953 D27 3.13944 0.00000 0.00000 0.00045 0.00045 3.13989 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.014389 0.001800 NO RMS Displacement 0.004075 0.001200 NO Predicted change in Energy=-3.597166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037418 -0.067195 0.022868 2 6 0 -0.003711 -0.006416 1.534946 3 1 0 1.020577 -0.001206 1.915732 4 1 0 -0.535523 0.869165 1.915360 5 1 0 -0.506311 -0.904511 1.919912 6 6 0 -1.421265 0.063577 -0.576420 7 1 0 -1.384825 0.118666 -1.667199 8 1 0 -1.995386 -0.831344 -0.299022 9 1 0 -1.947996 0.938476 -0.187461 10 6 0 0.800891 -1.175974 -0.576466 11 1 0 0.827418 -1.116823 -1.667335 12 1 0 1.822468 -1.163656 -0.188628 13 1 0 0.341979 -2.134755 -0.297848 14 17 0 0.935401 1.676929 -0.572710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513675 0.000000 3 H 2.169480 1.092790 0.000000 4 H 2.169425 1.092786 1.782973 0.000000 5 H 2.125967 1.098808 1.774082 1.773922 0.000000 6 C 1.513697 2.544057 3.489643 2.764503 2.829489 7 H 2.169419 3.489535 4.317143 3.757565 3.832237 8 H 2.126306 2.830321 3.832793 3.150622 2.673269 9 H 2.169313 2.764010 3.757506 2.534115 3.148980 10 C 1.513722 2.544270 2.763945 3.489669 2.830967 11 H 2.169435 3.489754 3.757696 4.317112 3.833047 12 H 2.169363 2.764930 2.534295 3.757559 3.152191 13 H 2.126407 2.829923 3.148407 3.832993 2.674239 14 Cl 2.084000 2.856185 3.002621 3.001098 3.867238 6 7 8 9 10 6 C 0.000000 7 H 1.092777 0.000000 8 H 1.098840 1.774039 0.000000 9 H 1.092787 1.782940 1.773966 0.000000 10 C 2.544496 2.764624 2.831061 3.489785 0.000000 11 H 2.764057 2.533862 3.149921 3.757287 1.092793 12 H 3.489740 3.757293 3.833879 4.316869 1.092790 13 H 2.831836 3.151966 2.676221 3.834178 1.098859 14 Cl 2.856010 3.001590 3.867280 3.001285 2.856074 11 12 13 14 11 H 0.000000 12 H 1.782945 0.000000 13 H 1.774072 1.773925 0.000000 14 Cl 3.002485 3.000555 3.867381 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): 4.4586631 2.7097717 2.7094432 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 233.1678230901 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.037418 -0.067195 0.022868 2 C 2 1.9255 1.100 -0.003711 -0.006416 1.534946 3 H 3 1.4430 1.100 1.020577 -0.001206 1.915732 4 H 4 1.4430 1.100 -0.535523 0.869165 1.915360 5 H 5 1.4430 1.100 -0.506311 -0.904511 1.919912 6 C 6 1.9255 1.100 -1.421265 0.063577 -0.576420 7 H 7 1.4430 1.100 -1.384825 0.118666 -1.667199 8 H 8 1.4430 1.100 -1.995386 -0.831344 -0.299022 9 H 9 1.4430 1.100 -1.947996 0.938476 -0.187461 10 C 10 1.9255 1.100 0.800891 -1.175974 -0.576466 11 H 11 1.4430 1.100 0.827418 -1.116823 -1.667335 12 H 12 1.4430 1.100 1.822468 -1.163656 -0.188628 13 H 13 1.4430 1.100 0.341979 -2.134755 -0.297848 14 Cl 14 1.9735 1.100 0.935401 1.676929 -0.572710 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003199 -0.005716 0.001942 Rot= 1.000000 0.000002 -0.000008 -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= 3749772. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 839 379. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 668 280. Error on total polarization charges = 0.00900 SCF Done: E(RB3LYP) = -618.058460914 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 0.009819476 0.017602830 -0.006010468 2 6 0.000020644 0.000040248 -0.000002765 3 1 0.000002113 0.000006713 -0.000000337 4 1 0.000000856 0.000006774 -0.000002169 5 1 0.000001646 0.000006723 -0.000000649 6 6 0.000007974 0.000031132 -0.000015716 7 1 -0.000003803 -0.000007850 -0.000001002 8 1 0.000003357 -0.000001695 0.000004661 9 1 -0.000002255 -0.000001342 -0.000003092 10 6 0.000024138 0.000023895 -0.000013488 11 1 -0.000001554 -0.000008868 0.000001789 12 1 0.000001165 -0.000002358 0.000001296 13 1 -0.000002968 0.000001329 0.000007953 14 17 -0.009870788 -0.017697531 0.006033985 ------------------------------------------------------------------- Cartesian Forces: Max 0.017697531 RMS 0.004601906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021143413 RMS 0.002642933 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= -3.68D-05 DEPred=-3.60D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2590D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03441 0.05011 Eigenvalues --- 0.05412 0.05418 0.05898 0.05902 0.05904 Eigenvalues --- 0.07471 0.07489 0.15796 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16865 0.19729 0.19776 0.28817 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68022897D-03 Quartic linear search produced a step of 0.02746. Iteration 1 RMS(Cart)= 0.00015436 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 2.86043 0.00000 -0.00009 0.00007 -0.00002 2.86041 R2 2.86047 0.00000 -0.00009 0.00007 -0.00001 2.86046 R3 2.86052 0.00000 -0.00009 0.00007 -0.00002 2.86050 R4 3.93819 -0.02114 -0.00000 0.00000 0.00000 3.93819 R5 2.06507 0.00000 -0.00001 0.00000 -0.00000 2.06507 R6 2.06507 0.00000 -0.00001 0.00000 -0.00000 2.06506 R7 2.07645 -0.00000 0.00001 -0.00000 0.00001 2.07646 R8 2.06505 0.00000 -0.00001 0.00000 -0.00000 2.06504 R9 2.07651 -0.00000 0.00001 -0.00000 0.00001 2.07652 R10 2.06507 0.00000 -0.00001 0.00000 -0.00000 2.06506 R11 2.06508 0.00000 -0.00001 0.00000 -0.00000 2.06507 R12 2.06507 0.00000 -0.00001 0.00000 -0.00000 2.06507 R13 2.07654 -0.00000 0.00001 -0.00000 0.00001 2.07655 A1 1.99586 0.00001 0.00013 0.00002 0.00016 1.99602 A2 1.99610 0.00001 0.00014 0.00002 0.00016 1.99626 A3 1.81469 -0.00001 -0.00017 -0.00003 -0.00020 1.81449 A4 1.99635 0.00000 0.00014 0.00001 0.00015 1.99650 A5 1.81451 -0.00001 -0.00017 -0.00003 -0.00020 1.81431 A6 1.81456 -0.00001 -0.00017 -0.00002 -0.00020 1.81436 A7 1.94889 0.00000 0.00002 -0.00001 0.00002 1.94891 A8 1.94882 0.00000 0.00002 -0.00001 0.00001 1.94883 A9 1.88281 -0.00001 -0.00006 0.00004 -0.00002 1.88279 A10 1.90819 -0.00000 0.00003 -0.00001 0.00002 1.90821 A11 1.88657 0.00000 -0.00001 -0.00001 -0.00002 1.88655 A12 1.88632 0.00000 -0.00001 -0.00001 -0.00002 1.88630 A13 1.94879 0.00000 0.00002 -0.00000 0.00002 1.94881 A14 1.88321 -0.00001 -0.00006 0.00004 -0.00002 1.88319 A15 1.94863 0.00000 0.00002 -0.00001 0.00002 1.94865 A16 1.88648 0.00000 -0.00001 -0.00001 -0.00002 1.88645 A17 1.90815 -0.00000 0.00003 -0.00001 0.00002 1.90817 A18 1.88635 0.00000 -0.00001 -0.00001 -0.00002 1.88634 A19 1.94876 0.00000 0.00002 -0.00000 0.00002 1.94878 A20 1.94867 0.00000 0.00002 -0.00000 0.00002 1.94868 A21 1.88330 -0.00001 -0.00006 0.00004 -0.00002 1.88327 A22 1.90814 -0.00000 0.00003 -0.00001 0.00002 1.90816 A23 1.88649 0.00000 -0.00001 -0.00001 -0.00002 1.88646 A24 1.88626 0.00000 -0.00001 -0.00000 -0.00001 1.88625 D1 -3.03908 0.00001 0.00021 0.00006 0.00027 -3.03881 D2 -0.89668 0.00001 0.00029 0.00003 0.00032 -0.89636 D3 1.17354 0.00001 0.00025 0.00005 0.00029 1.17384 D4 0.89440 -0.00001 -0.00029 -0.00001 -0.00030 0.89410 D5 3.03681 -0.00001 -0.00021 -0.00004 -0.00025 3.03655 D6 -1.17616 -0.00001 -0.00025 -0.00003 -0.00028 -1.17644 D7 -1.07242 -0.00000 -0.00004 0.00002 -0.00002 -1.07244 D8 1.06998 0.00000 0.00004 -0.00000 0.00003 1.07002 D9 3.14021 -0.00000 -0.00000 0.00001 0.00001 3.14021 D10 3.03799 -0.00001 -0.00020 -0.00006 -0.00027 3.03772 D11 -1.17455 -0.00001 -0.00024 -0.00006 -0.00030 -1.17485 D12 0.89584 -0.00001 -0.00028 -0.00004 -0.00032 0.89553 D13 -0.89561 0.00001 0.00029 0.00001 0.00031 -0.89530 D14 1.17503 0.00001 0.00026 0.00002 0.00028 1.17531 D15 -3.03776 0.00001 0.00022 0.00004 0.00026 -3.03750 D16 1.07122 0.00000 0.00005 -0.00003 0.00002 1.07124 D17 -3.14132 -0.00000 0.00001 -0.00002 -0.00001 -3.14133 D18 -1.07092 -0.00000 -0.00003 -0.00000 -0.00003 -1.07096 D19 -3.03951 0.00001 0.00022 0.00003 0.00025 -3.03926 D20 -0.89738 0.00001 0.00030 0.00001 0.00030 -0.89707 D21 1.17298 0.00001 0.00026 0.00002 0.00029 1.17327 D22 0.89420 -0.00001 -0.00027 -0.00005 -0.00032 0.89388 D23 3.03633 -0.00001 -0.00020 -0.00007 -0.00027 3.03606 D24 -1.17649 -0.00001 -0.00024 -0.00005 -0.00029 -1.17678 D25 -1.07260 -0.00000 -0.00003 -0.00001 -0.00003 -1.07264 D26 1.06953 0.00000 0.00005 -0.00003 0.00002 1.06955 D27 3.13989 0.00000 0.00001 -0.00001 0.00000 3.13989 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.935077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5137 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5137 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5137 -DE/DX = 0.0 ! ! R4 R(1,14) 2.084 -DE/DX = -0.0211 ! ! R5 R(2,3) 1.0928 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0988 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0928 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0988 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0928 -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) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.3545 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.368 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.9742 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.3825 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.964 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.9665 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6632 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.659 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.877 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.3313 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0924 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0784 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.6574 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.8998 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.6483 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0872 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.3292 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.08 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.656 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6503 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.9049 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.3282 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0876 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0747 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -174.1264 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -51.3759 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.2391 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 51.2456 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.9961 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -67.3889 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.445 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.3055 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9205 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 174.064 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -67.2969 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 51.3281 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -51.3147 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.3244 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -174.0506 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.3765 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9844 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.3594 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -174.1509 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -51.4159 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 67.2071 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 51.2339 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.969 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -67.4081 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.4557 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.2793 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9023 -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 -0.038483 -0.069108 0.023525 2 6 0 -0.004630 -0.008064 1.535580 3 1 0 1.019687 -0.002803 1.916283 4 1 0 -0.536429 0.867560 1.915907 5 1 0 -0.507194 -0.906105 1.920737 6 6 0 -1.422244 0.061929 -0.575884 7 1 0 -1.385712 0.117063 -1.666655 8 1 0 -1.996524 -0.832930 -0.298596 9 1 0 -1.948892 0.936867 -0.186906 10 6 0 0.800004 -1.177675 -0.575929 11 1 0 0.826506 -1.118433 -1.666791 12 1 0 1.821576 -1.165263 -0.188084 13 1 0 0.341227 -2.136556 -0.297405 14 17 0 0.947407 1.698449 -0.580054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513666 0.000000 3 H 2.169482 1.092789 0.000000 4 H 2.169426 1.092784 1.782983 0.000000 5 H 2.125952 1.098815 1.774074 1.773913 0.000000 6 C 1.513689 2.544171 3.489715 2.764548 2.829756 7 H 2.169422 3.489607 4.317147 3.757563 3.832499 8 H 2.126290 2.830591 3.833057 3.150804 2.673742 9 H 2.169316 2.764057 3.757506 2.534103 3.149159 10 C 1.513712 2.544385 2.764002 3.489740 2.831229 11 H 2.169436 3.489826 3.757707 4.317115 3.833301 12 H 2.169366 2.764987 2.534304 3.757570 3.152373 13 H 2.126386 2.830182 3.148591 3.833242 2.674693 14 Cl 2.112000 2.880012 3.021785 3.020259 3.892753 6 7 8 9 10 6 C 0.000000 7 H 1.092775 0.000000 8 H 1.098845 1.774025 0.000000 9 H 1.092785 1.782949 1.773958 0.000000 10 C 2.544603 2.764667 2.831313 3.489851 0.000000 11 H 2.764093 2.533843 3.150074 3.757280 1.092791 12 H 3.489807 3.757290 3.834129 4.316872 1.092789 13 H 2.832087 3.152136 2.676662 3.834422 1.098865 14 Cl 2.879836 3.020749 3.892792 3.020450 2.879902 11 12 13 14 11 H 0.000000 12 H 1.782955 0.000000 13 H 1.774060 1.773920 0.000000 14 Cl 3.021661 3.019712 3.892892 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): 4.4582965 2.6683143 2.6680012 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 232.1937491734 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.038483 -0.069108 0.023525 2 C 2 1.9255 1.100 -0.004630 -0.008064 1.535580 3 H 3 1.4430 1.100 1.019687 -0.002803 1.916283 4 H 4 1.4430 1.100 -0.536429 0.867560 1.915907 5 H 5 1.4430 1.100 -0.507194 -0.906105 1.920737 6 C 6 1.9255 1.100 -1.422244 0.061929 -0.575884 7 H 7 1.4430 1.100 -1.385712 0.117063 -1.666655 8 H 8 1.4430 1.100 -1.996524 -0.832930 -0.298596 9 H 9 1.4430 1.100 -1.948892 0.936867 -0.186906 10 C 10 1.9255 1.100 0.800004 -1.177675 -0.575929 11 H 11 1.4430 1.100 0.826506 -1.118433 -1.666791 12 H 12 1.4430 1.100 1.821576 -1.165263 -0.188084 13 H 13 1.4430 1.100 0.341227 -2.136556 -0.297405 14 Cl 14 1.9735 1.100 0.947407 1.698449 -0.580054 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006532 0.011708 -0.003995 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= 3769923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1120 1006. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 764 135. Error on total polarization charges = 0.00901 SCF Done: E(RB3LYP) = -618.057277939 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.008965712 0.016066136 -0.005483503 2 6 0.000711066 0.001274780 -0.000617716 3 1 -0.000024922 -0.000031458 0.000029019 4 1 -0.000018447 -0.000038110 0.000028563 5 1 -0.000038648 -0.000061285 -0.000248541 6 6 0.000876528 0.001254815 -0.000357938 7 1 -0.000046236 -0.000051679 0.000009382 8 1 0.000213006 -0.000083456 0.000130709 9 1 -0.000040625 -0.000046619 0.000003250 10 6 0.000608903 0.001405675 -0.000364278 11 1 -0.000012074 -0.000058710 0.000012218 12 1 -0.000019335 -0.000062751 0.000007068 13 1 -0.000181704 0.000135828 0.000135648 14 17 -0.010993225 -0.019703166 0.006716120 ------------------------------------------------------------------- Cartesian Forces: Max 0.019703166 RMS 0.004706724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023540855 RMS 0.002954437 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 --- 0.00368 0.00418 0.00420 0.03440 0.05011 Eigenvalues --- 0.05412 0.05418 0.05898 0.05902 0.05904 Eigenvalues --- 0.07472 0.07491 0.15796 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16865 0.19734 0.19781 0.28817 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.98941391D-05 EMin= 3.68023381D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00406030 RMS(Int)= 0.00002368 Iteration 2 RMS(Cart)= 0.00003293 RMS(Int)= 0.00001670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001670 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 2.86041 -0.00074 0.00000 -0.00317 -0.00317 2.85724 R2 2.86046 -0.00074 0.00000 -0.00316 -0.00316 2.85730 R3 2.86050 -0.00074 0.00000 -0.00317 -0.00317 2.85734 R4 3.99110 -0.02354 0.00000 0.00000 0.00000 3.99110 R5 2.06507 -0.00001 0.00000 -0.00027 -0.00027 2.06480 R6 2.06506 -0.00002 0.00000 -0.00027 -0.00027 2.06479 R7 2.07646 -0.00001 0.00000 0.00051 0.00051 2.07697 R8 2.06504 -0.00001 0.00000 -0.00026 -0.00026 2.06478 R9 2.07652 -0.00001 0.00000 0.00050 0.00050 2.07701 R10 2.06506 -0.00001 0.00000 -0.00027 -0.00027 2.06480 R11 2.06507 -0.00001 0.00000 -0.00027 -0.00027 2.06481 R12 2.06507 -0.00002 0.00000 -0.00027 -0.00027 2.06480 R13 2.07655 -0.00001 0.00000 0.00051 0.00051 2.07707 A1 1.99602 0.00017 0.00000 0.00485 0.00478 2.00080 A2 1.99626 0.00017 0.00000 0.00495 0.00488 2.00114 A3 1.81449 -0.00022 0.00000 -0.00634 -0.00631 1.80818 A4 1.99650 0.00017 0.00000 0.00488 0.00481 2.00130 A5 1.81431 -0.00022 0.00000 -0.00636 -0.00633 1.80798 A6 1.81436 -0.00022 0.00000 -0.00634 -0.00632 1.80804 A7 1.94891 0.00012 0.00000 0.00076 0.00076 1.94967 A8 1.94883 0.00012 0.00000 0.00073 0.00073 1.94957 A9 1.88279 -0.00043 0.00000 -0.00216 -0.00216 1.88063 A10 1.90821 -0.00003 0.00000 0.00125 0.00125 1.90946 A11 1.88655 0.00011 0.00000 -0.00034 -0.00034 1.88621 A12 1.88630 0.00011 0.00000 -0.00038 -0.00038 1.88592 A13 1.94881 0.00012 0.00000 0.00077 0.00077 1.94958 A14 1.88319 -0.00043 0.00000 -0.00216 -0.00216 1.88103 A15 1.94865 0.00012 0.00000 0.00075 0.00075 1.94939 A16 1.88645 0.00011 0.00000 -0.00038 -0.00038 1.88607 A17 1.90817 -0.00003 0.00000 0.00127 0.00126 1.90944 A18 1.88634 0.00011 0.00000 -0.00037 -0.00037 1.88596 A19 1.94878 0.00011 0.00000 0.00072 0.00072 1.94950 A20 1.94868 0.00012 0.00000 0.00077 0.00077 1.94945 A21 1.88327 -0.00043 0.00000 -0.00215 -0.00215 1.88112 A22 1.90816 -0.00003 0.00000 0.00125 0.00125 1.90941 A23 1.88646 0.00011 0.00000 -0.00035 -0.00035 1.88611 A24 1.88625 0.00011 0.00000 -0.00036 -0.00036 1.88589 D1 -3.03881 0.00025 0.00000 0.00770 0.00771 -3.03110 D2 -0.89636 0.00038 0.00000 0.01042 0.01043 -0.88593 D3 1.17384 0.00031 0.00000 0.00902 0.00903 1.18287 D4 0.89410 -0.00038 0.00000 -0.01045 -0.01046 0.88364 D5 3.03655 -0.00025 0.00000 -0.00773 -0.00774 3.02881 D6 -1.17644 -0.00032 0.00000 -0.00913 -0.00914 -1.18557 D7 -1.07244 -0.00007 0.00000 -0.00141 -0.00141 -1.07384 D8 1.07002 0.00006 0.00000 0.00131 0.00131 1.07133 D9 3.14021 -0.00000 0.00000 -0.00008 -0.00008 3.14013 D10 3.03772 -0.00025 0.00000 -0.00750 -0.00751 3.03021 D11 -1.17485 -0.00032 0.00000 -0.00888 -0.00889 -1.18374 D12 0.89553 -0.00038 0.00000 -0.01026 -0.01026 0.88526 D13 -0.89530 0.00038 0.00000 0.01069 0.01070 -0.88461 D14 1.17531 0.00032 0.00000 0.00931 0.00932 1.18463 D15 -3.03750 0.00025 0.00000 0.00794 0.00794 -3.02956 D16 1.07124 0.00007 0.00000 0.00159 0.00159 1.07283 D17 -3.14133 0.00000 0.00000 0.00022 0.00022 -3.14112 D18 -1.07096 -0.00007 0.00000 -0.00116 -0.00116 -1.07212 D19 -3.03926 0.00025 0.00000 0.00822 0.00823 -3.03102 D20 -0.89707 0.00038 0.00000 0.01093 0.01094 -0.88613 D21 1.17327 0.00032 0.00000 0.00958 0.00959 1.18286 D22 0.89388 -0.00038 0.00000 -0.00992 -0.00993 0.88395 D23 3.03606 -0.00025 0.00000 -0.00722 -0.00723 3.02884 D24 -1.17678 -0.00031 0.00000 -0.00856 -0.00857 -1.18535 D25 -1.07264 -0.00006 0.00000 -0.00082 -0.00082 -1.07346 D26 1.06955 0.00007 0.00000 0.00189 0.00189 1.07143 D27 3.13989 0.00000 0.00000 0.00054 0.00054 3.14043 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.014302 0.001800 NO RMS Displacement 0.004054 0.001200 NO Predicted change in Energy=-3.500860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042671 -0.076677 0.026111 2 6 0 -0.004209 -0.007316 1.536018 3 1 0 1.020838 -0.001286 1.914328 4 1 0 -0.535770 0.869343 1.913879 5 1 0 -0.506140 -0.904142 1.925577 6 6 0 -1.422476 0.062616 -0.576324 7 1 0 -1.383496 0.118170 -1.666850 8 1 0 -2.000543 -0.830741 -0.301026 9 1 0 -1.946695 0.938571 -0.186753 10 6 0 0.800781 -1.177465 -0.576473 11 1 0 0.826870 -1.115376 -1.667044 12 1 0 1.821771 -1.162865 -0.187575 13 1 0 0.344918 -2.138812 -0.300602 14 17 0 0.943120 1.690911 -0.577538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511989 0.000000 3 H 2.168432 1.092646 0.000000 4 H 2.168356 1.092642 1.783542 0.000000 5 H 2.123081 1.099085 1.773961 1.773771 0.000000 6 C 1.512016 2.545263 3.489587 2.763724 2.834396 7 H 2.168385 3.489491 4.315082 3.755599 3.836718 8 H 2.123416 2.835156 3.837256 3.153039 2.682608 9 H 2.168259 2.763312 3.755546 2.531434 3.151623 10 C 1.512037 2.545560 2.763315 3.489648 2.836019 11 H 2.168357 3.489713 3.755669 4.314963 3.837768 12 H 2.168320 2.764104 2.531552 3.755526 3.154603 13 H 2.123528 2.835196 3.151476 3.837777 2.684136 14 Cl 2.112000 2.872025 3.013133 3.011519 3.885903 6 7 8 9 10 6 C 0.000000 7 H 1.092636 0.000000 8 H 1.099108 1.773881 0.000000 9 H 1.092643 1.783518 1.773816 0.000000 10 C 2.545717 2.763813 2.836108 3.489715 0.000000 11 H 2.763493 2.531274 3.152981 3.755345 1.092649 12 H 3.489709 3.755402 3.838393 4.314785 1.092646 13 H 2.836546 3.154048 2.685561 3.838585 1.099137 14 Cl 2.871828 3.012185 3.885916 3.011604 2.871906 11 12 13 14 11 H 0.000000 12 H 1.783512 0.000000 13 H 1.773940 1.773793 0.000000 14 Cl 3.012605 3.011335 3.886042 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): 4.4548397 2.6802181 2.6798819 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 232.4448901142 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.042671 -0.076677 0.026111 2 C 2 1.9255 1.100 -0.004209 -0.007316 1.536018 3 H 3 1.4430 1.100 1.020838 -0.001286 1.914328 4 H 4 1.4430 1.100 -0.535770 0.869343 1.913879 5 H 5 1.4430 1.100 -0.506140 -0.904142 1.925577 6 C 6 1.9255 1.100 -1.422476 0.062616 -0.576324 7 H 7 1.4430 1.100 -1.383496 0.118170 -1.666850 8 H 8 1.4430 1.100 -2.000543 -0.830741 -0.301026 9 H 9 1.4430 1.100 -1.946695 0.938571 -0.186753 10 C 10 1.9255 1.100 0.800781 -1.177465 -0.576473 11 H 11 1.4430 1.100 0.826870 -1.115376 -1.667044 12 H 12 1.4430 1.100 1.821771 -1.162865 -0.187575 13 H 13 1.4430 1.100 0.344918 -2.138812 -0.300602 14 Cl 14 1.9735 1.100 0.943120 1.690911 -0.577538 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003181 -0.005683 0.001923 Rot= 1.000000 0.000006 -0.000010 -0.000011 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 4.66D-15 for 1120. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 692 235. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 758 361. Error on total polarization charges = 0.00901 SCF Done: E(RB3LYP) = -618.057313723 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 0.010330821 0.018521968 -0.006324947 2 6 0.000020388 0.000039618 -0.000003385 3 1 0.000002969 0.000007466 -0.000001052 4 1 0.000001556 0.000007315 -0.000002536 5 1 0.000002288 0.000007024 -0.000000249 6 6 0.000008024 0.000029668 -0.000014615 7 1 -0.000004442 -0.000008742 -0.000000551 8 1 0.000002977 -0.000001789 0.000005168 9 1 -0.000002309 -0.000001379 -0.000002696 10 6 0.000022516 0.000022922 -0.000012560 11 1 -0.000002047 -0.000008844 0.000001450 12 1 0.000000774 -0.000002521 0.000000986 13 1 -0.000002767 0.000001252 0.000008476 14 17 -0.010380750 -0.018613958 0.006346511 ------------------------------------------------------------------- Cartesian Forces: Max 0.018613958 RMS 0.004841085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022237750 RMS 0.002779725 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= -3.58D-05 DEPred=-3.50D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2613D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03342 0.05007 Eigenvalues --- 0.05401 0.05407 0.05911 0.05915 0.05917 Eigenvalues --- 0.07523 0.07542 0.15785 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16849 0.19895 0.19945 0.28854 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68040196D-03 Quartic linear search produced a step of 0.02712. Iteration 1 RMS(Cart)= 0.00015101 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 2.85724 -0.00000 -0.00009 0.00007 -0.00002 2.85723 R2 2.85730 0.00000 -0.00009 0.00007 -0.00001 2.85728 R3 2.85734 -0.00000 -0.00009 0.00007 -0.00002 2.85732 R4 3.99110 -0.02224 0.00000 0.00000 -0.00000 3.99110 R5 2.06480 0.00000 -0.00001 0.00000 -0.00000 2.06480 R6 2.06479 0.00000 -0.00001 0.00000 -0.00000 2.06479 R7 2.07697 -0.00000 0.00001 -0.00000 0.00001 2.07698 R8 2.06478 0.00000 -0.00001 0.00000 -0.00000 2.06478 R9 2.07701 -0.00000 0.00001 -0.00001 0.00001 2.07702 R10 2.06480 0.00000 -0.00001 0.00000 -0.00000 2.06479 R11 2.06481 0.00000 -0.00001 0.00000 -0.00000 2.06480 R12 2.06480 0.00000 -0.00001 0.00000 -0.00000 2.06480 R13 2.07707 -0.00000 0.00001 -0.00000 0.00001 2.07708 A1 2.00080 0.00001 0.00013 0.00002 0.00015 2.00095 A2 2.00114 0.00001 0.00013 0.00002 0.00015 2.00129 A3 1.80818 -0.00001 -0.00017 -0.00003 -0.00020 1.80798 A4 2.00130 0.00000 0.00013 0.00001 0.00014 2.00144 A5 1.80798 -0.00001 -0.00017 -0.00002 -0.00020 1.80778 A6 1.80804 -0.00001 -0.00017 -0.00002 -0.00020 1.80784 A7 1.94967 0.00000 0.00002 -0.00001 0.00001 1.94968 A8 1.94957 0.00000 0.00002 -0.00001 0.00001 1.94958 A9 1.88063 -0.00001 -0.00006 0.00004 -0.00002 1.88062 A10 1.90946 -0.00000 0.00003 -0.00001 0.00002 1.90948 A11 1.88621 0.00000 -0.00001 -0.00001 -0.00002 1.88620 A12 1.88592 0.00000 -0.00001 -0.00001 -0.00002 1.88590 A13 1.94958 0.00000 0.00002 -0.00000 0.00002 1.94960 A14 1.88103 -0.00001 -0.00006 0.00004 -0.00001 1.88101 A15 1.94939 0.00000 0.00002 -0.00001 0.00002 1.94941 A16 1.88607 0.00000 -0.00001 -0.00002 -0.00003 1.88605 A17 1.90944 -0.00000 0.00003 -0.00001 0.00002 1.90946 A18 1.88596 0.00000 -0.00001 -0.00001 -0.00002 1.88595 A19 1.94950 0.00000 0.00002 -0.00001 0.00001 1.94951 A20 1.94945 0.00000 0.00002 -0.00000 0.00002 1.94947 A21 1.88112 -0.00001 -0.00006 0.00004 -0.00002 1.88110 A22 1.90941 -0.00000 0.00003 -0.00001 0.00002 1.90943 A23 1.88611 0.00000 -0.00001 -0.00001 -0.00002 1.88609 A24 1.88589 0.00000 -0.00001 -0.00000 -0.00001 1.88587 D1 -3.03110 0.00001 0.00021 0.00007 0.00028 -3.03082 D2 -0.88593 0.00001 0.00028 0.00004 0.00033 -0.88560 D3 1.18287 0.00001 0.00024 0.00006 0.00030 1.18317 D4 0.88364 -0.00001 -0.00028 0.00000 -0.00028 0.88336 D5 3.02881 -0.00001 -0.00021 -0.00002 -0.00024 3.02858 D6 -1.18557 -0.00001 -0.00025 -0.00001 -0.00026 -1.18583 D7 -1.07384 -0.00000 -0.00004 0.00004 -0.00000 -1.07384 D8 1.07133 0.00000 0.00004 0.00001 0.00005 1.07137 D9 3.14013 0.00000 -0.00000 0.00002 0.00002 3.14015 D10 3.03021 -0.00001 -0.00020 -0.00005 -0.00025 3.02995 D11 -1.18374 -0.00001 -0.00024 -0.00005 -0.00029 -1.18402 D12 0.88526 -0.00001 -0.00028 -0.00003 -0.00031 0.88495 D13 -0.88461 0.00001 0.00029 0.00002 0.00031 -0.88429 D14 1.18463 0.00001 0.00025 0.00003 0.00028 1.18491 D15 -3.02956 0.00001 0.00022 0.00005 0.00026 -3.02929 D16 1.07283 0.00000 0.00004 -0.00001 0.00003 1.07286 D17 -3.14112 -0.00000 0.00001 -0.00001 -0.00000 -3.14112 D18 -1.07212 -0.00000 -0.00003 0.00001 -0.00002 -1.07214 D19 -3.03102 0.00001 0.00022 0.00005 0.00027 -3.03075 D20 -0.88613 0.00001 0.00030 0.00003 0.00032 -0.88581 D21 1.18286 0.00001 0.00026 0.00004 0.00030 1.18316 D22 0.88395 -0.00001 -0.00027 -0.00003 -0.00030 0.88365 D23 3.02884 -0.00001 -0.00020 -0.00005 -0.00024 3.02859 D24 -1.18535 -0.00001 -0.00023 -0.00003 -0.00027 -1.18562 D25 -1.07346 -0.00000 -0.00002 0.00001 -0.00001 -1.07347 D26 1.07143 0.00000 0.00005 -0.00001 0.00004 1.07147 D27 3.14043 0.00000 0.00001 0.00000 0.00002 3.14045 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-2.777766D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.512 -DE/DX = 0.0 ! ! R2 R(1,6) 1.512 -DE/DX = 0.0 ! ! R3 R(1,10) 1.512 -DE/DX = 0.0 ! ! R4 R(1,14) 2.112 -DE/DX = -0.0222 ! ! R5 R(2,3) 1.0926 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0926 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0991 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0991 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0926 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0926 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0926 -DE/DX = 0.0 ! ! R13 R(10,13) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6372 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.6569 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.601 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.6662 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.5895 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.5929 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7078 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7019 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.7523 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4042 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.072 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0554 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7027 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.7749 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.692 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0641 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4028 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0578 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.6981 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6953 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.7804 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.4009 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0661 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0533 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.6694 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -50.7601 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 67.7734 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 50.6289 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.5381 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -67.9284 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.5267 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.3826 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9161 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 173.6181 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -67.8231 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 50.7217 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -50.6843 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.8744 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.5807 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.4686 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9726 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.4278 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -173.6648 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -50.7717 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 67.773 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 50.6464 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.5395 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -67.9157 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.5045 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.3886 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9334 -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 -0.043734 -0.078585 0.026767 2 6 0 -0.005126 -0.008964 1.536648 3 1 0 1.019951 -0.002871 1.914872 4 1 0 -0.536685 0.867730 1.914425 5 1 0 -0.507008 -0.905744 1.926396 6 6 0 -1.423453 0.060966 -0.575785 7 1 0 -1.384384 0.116551 -1.666304 8 1 0 -2.001679 -0.832324 -0.300588 9 1 0 -1.947587 0.936965 -0.186203 10 6 0 0.799890 -1.179165 -0.575933 11 1 0 0.825969 -1.116971 -1.666497 12 1 0 1.820869 -1.164485 -0.187013 13 1 0 0.344149 -2.140607 -0.300172 14 17 0 0.955129 1.712436 -0.584884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511979 0.000000 3 H 2.168432 1.092645 0.000000 4 H 2.168356 1.092640 1.783553 0.000000 5 H 2.123065 1.099092 1.773955 1.773763 0.000000 6 C 1.512009 2.545372 3.489652 2.763760 2.834663 7 H 2.168389 3.489557 4.315079 3.755593 3.836974 8 H 2.123402 2.835416 3.837513 3.153201 2.683075 9 H 2.168261 2.763359 3.755541 2.531417 3.151812 10 C 1.512026 2.545667 2.763368 3.489713 2.836264 11 H 2.168357 3.489776 3.755669 4.314958 3.838011 12 H 2.168322 2.764144 2.531548 3.755529 3.154751 13 H 2.123506 2.835455 3.151673 3.838020 2.684578 14 Cl 2.140000 2.895895 3.032368 3.030772 3.911424 6 7 8 9 10 6 C 0.000000 7 H 1.092633 0.000000 8 H 1.099112 1.773865 0.000000 9 H 1.092641 1.783529 1.773808 0.000000 10 C 2.545816 2.763845 2.836354 3.489774 0.000000 11 H 2.763529 2.531252 3.153146 3.755335 1.092647 12 H 3.489771 3.755396 3.838633 4.314783 1.092644 13 H 2.836777 3.154188 2.685985 3.838814 1.099143 14 Cl 2.895701 3.031441 3.911438 3.030852 2.895779 11 12 13 14 11 H 0.000000 12 H 1.783523 0.000000 13 H 1.773930 1.773787 0.000000 14 Cl 3.031849 3.030591 3.911560 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): 4.4544957 2.6393182 2.6389982 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 231.4849214265 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.043734 -0.078585 0.026767 2 C 2 1.9255 1.100 -0.005126 -0.008964 1.536648 3 H 3 1.4430 1.100 1.019951 -0.002871 1.914872 4 H 4 1.4430 1.100 -0.536685 0.867730 1.914425 5 H 5 1.4430 1.100 -0.507008 -0.905744 1.926396 6 C 6 1.9255 1.100 -1.423453 0.060966 -0.575785 7 H 7 1.4430 1.100 -1.384384 0.116551 -1.666304 8 H 8 1.4430 1.100 -2.001679 -0.832324 -0.300588 9 H 9 1.4430 1.100 -1.947587 0.936965 -0.186203 10 C 10 1.9255 1.100 0.799890 -1.179165 -0.575933 11 H 11 1.4430 1.100 0.825969 -1.116971 -1.666497 12 H 12 1.4430 1.100 1.820869 -1.164485 -0.187013 13 H 13 1.4430 1.100 0.344149 -2.140607 -0.300172 14 Cl 14 1.9735 1.100 0.955129 1.712436 -0.584884 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006534 0.011711 -0.003996 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= 3769923. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 860 589. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 668 285. Error on total polarization charges = 0.00903 SCF Done: E(RB3LYP) = -618.056081868 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.009363857 0.016782083 -0.005728754 2 6 0.000695149 0.001246191 -0.000617007 3 1 -0.000022373 -0.000032052 0.000027660 4 1 -0.000019541 -0.000035939 0.000027486 5 1 -0.000038454 -0.000061506 -0.000241367 6 6 0.000869924 0.001228346 -0.000345892 7 1 -0.000043773 -0.000050931 0.000007359 8 1 0.000206503 -0.000083841 0.000129368 9 1 -0.000040502 -0.000045396 0.000005795 10 6 0.000587281 0.001382922 -0.000350608 11 1 -0.000013884 -0.000058102 0.000010574 12 1 -0.000017901 -0.000061771 0.000008603 13 1 -0.000178872 0.000129900 0.000133735 14 17 -0.011347414 -0.020339905 0.006933047 ------------------------------------------------------------------- Cartesian Forces: Max 0.020339905 RMS 0.004879699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024301080 RMS 0.003048572 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 --- 0.00368 0.00418 0.00420 0.03341 0.05007 Eigenvalues --- 0.05401 0.05407 0.05911 0.05915 0.05917 Eigenvalues --- 0.07525 0.07544 0.15785 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16849 0.19900 0.19950 0.28854 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.78902934D-05 EMin= 3.68040643D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00403249 RMS(Int)= 0.00002331 Iteration 2 RMS(Cart)= 0.00003231 RMS(Int)= 0.00001645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001645 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 2.85723 -0.00073 0.00000 -0.00311 -0.00311 2.85411 R2 2.85728 -0.00073 0.00000 -0.00310 -0.00310 2.85418 R3 2.85732 -0.00073 0.00000 -0.00311 -0.00311 2.85421 R4 4.04401 -0.02430 0.00000 0.00000 0.00000 4.04401 R5 2.06480 -0.00001 0.00000 -0.00026 -0.00026 2.06454 R6 2.06479 -0.00001 0.00000 -0.00026 -0.00026 2.06453 R7 2.07698 -0.00001 0.00000 0.00051 0.00051 2.07750 R8 2.06478 -0.00001 0.00000 -0.00025 -0.00025 2.06452 R9 2.07702 -0.00001 0.00000 0.00050 0.00050 2.07752 R10 2.06479 -0.00001 0.00000 -0.00026 -0.00026 2.06453 R11 2.06480 -0.00001 0.00000 -0.00026 -0.00026 2.06454 R12 2.06480 -0.00001 0.00000 -0.00026 -0.00026 2.06454 R13 2.07708 -0.00001 0.00000 0.00052 0.00052 2.07759 A1 2.00095 0.00016 0.00000 0.00471 0.00464 2.00559 A2 2.00129 0.00016 0.00000 0.00481 0.00474 2.00604 A3 1.80798 -0.00021 0.00000 -0.00629 -0.00627 1.80171 A4 2.00144 0.00016 0.00000 0.00473 0.00466 2.00610 A5 1.80778 -0.00021 0.00000 -0.00633 -0.00631 1.80147 A6 1.80784 -0.00021 0.00000 -0.00630 -0.00627 1.80157 A7 1.94968 0.00011 0.00000 0.00074 0.00074 1.95043 A8 1.94958 0.00011 0.00000 0.00072 0.00072 1.95030 A9 1.88062 -0.00042 0.00000 -0.00211 -0.00211 1.87850 A10 1.90948 -0.00003 0.00000 0.00126 0.00126 1.91074 A11 1.88620 0.00011 0.00000 -0.00035 -0.00035 1.88585 A12 1.88590 0.00011 0.00000 -0.00039 -0.00039 1.88551 A13 1.94960 0.00011 0.00000 0.00076 0.00075 1.95035 A14 1.88101 -0.00042 0.00000 -0.00212 -0.00212 1.87889 A15 1.94941 0.00011 0.00000 0.00073 0.00073 1.95014 A16 1.88605 0.00011 0.00000 -0.00039 -0.00039 1.88566 A17 1.90946 -0.00003 0.00000 0.00127 0.00127 1.91073 A18 1.88595 0.00011 0.00000 -0.00038 -0.00038 1.88556 A19 1.94951 0.00011 0.00000 0.00070 0.00070 1.95022 A20 1.94947 0.00012 0.00000 0.00075 0.00075 1.95022 A21 1.88110 -0.00042 0.00000 -0.00211 -0.00211 1.87899 A22 1.90943 -0.00003 0.00000 0.00125 0.00125 1.91068 A23 1.88609 0.00011 0.00000 -0.00036 -0.00036 1.88573 A24 1.88587 0.00011 0.00000 -0.00037 -0.00037 1.88550 D1 -3.03082 0.00024 0.00000 0.00777 0.00778 -3.02304 D2 -0.88560 0.00037 0.00000 0.01048 0.01049 -0.87511 D3 1.18317 0.00031 0.00000 0.00909 0.00910 1.19227 D4 0.88336 -0.00037 0.00000 -0.01043 -0.01044 0.87291 D5 3.02858 -0.00024 0.00000 -0.00773 -0.00773 3.02084 D6 -1.18583 -0.00031 0.00000 -0.00911 -0.00912 -1.19496 D7 -1.07384 -0.00007 0.00000 -0.00137 -0.00137 -1.07522 D8 1.07137 0.00006 0.00000 0.00134 0.00134 1.07271 D9 3.14015 -0.00000 0.00000 -0.00005 -0.00005 3.14010 D10 3.02995 -0.00024 0.00000 -0.00763 -0.00764 3.02232 D11 -1.18402 -0.00031 0.00000 -0.00900 -0.00901 -1.19303 D12 0.88495 -0.00037 0.00000 -0.01038 -0.01038 0.87457 D13 -0.88429 0.00037 0.00000 0.01062 0.01062 -0.87367 D14 1.18491 0.00031 0.00000 0.00924 0.00925 1.19417 D15 -3.02929 0.00024 0.00000 0.00787 0.00788 -3.02142 D16 1.07286 0.00007 0.00000 0.00149 0.00149 1.07435 D17 -3.14112 0.00000 0.00000 0.00012 0.00012 -3.14100 D18 -1.07214 -0.00006 0.00000 -0.00125 -0.00126 -1.07340 D19 -3.03075 0.00024 0.00000 0.00822 0.00823 -3.02253 D20 -0.88581 0.00037 0.00000 0.01092 0.01092 -0.87489 D21 1.18316 0.00031 0.00000 0.00958 0.00959 1.19275 D22 0.88365 -0.00037 0.00000 -0.00999 -0.01000 0.87365 D23 3.02859 -0.00024 0.00000 -0.00729 -0.00730 3.02129 D24 -1.18562 -0.00031 0.00000 -0.00863 -0.00864 -1.19425 D25 -1.07347 -0.00006 0.00000 -0.00084 -0.00084 -1.07431 D26 1.07147 0.00007 0.00000 0.00185 0.00185 1.07333 D27 3.14045 0.00000 0.00000 0.00052 0.00052 3.14097 Item Value Threshold Converged? Maximum Force 0.000731 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.014201 0.001800 NO RMS Displacement 0.004026 0.001200 NO Predicted change in Energy=-3.400480D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047889 -0.086100 0.029339 2 6 0 -0.004713 -0.008226 1.537044 3 1 0 1.021091 -0.001347 1.912875 4 1 0 -0.536071 0.869476 1.912357 5 1 0 -0.505922 -0.903788 1.931201 6 6 0 -1.423640 0.061642 -0.576208 7 1 0 -1.382114 0.117717 -1.666476 8 1 0 -2.005624 -0.830168 -0.303090 9 1 0 -1.945388 0.938596 -0.185962 10 6 0 0.800620 -1.178947 -0.576441 11 1 0 0.826241 -1.113948 -1.666715 12 1 0 1.821025 -1.162088 -0.186491 13 1 0 0.347809 -2.142832 -0.303305 14 17 0 0.950874 1.704946 -0.582399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510332 0.000000 3 H 2.167397 1.092507 0.000000 4 H 2.167304 1.092503 1.784121 0.000000 5 H 2.120256 1.099363 1.773839 1.773620 0.000000 6 C 1.510366 2.546384 3.489443 2.762848 2.839254 7 H 2.167368 3.489360 4.312925 3.753529 3.841154 8 H 2.120583 2.839951 3.841673 3.155405 2.691948 9 H 2.167224 2.762506 3.753479 2.528614 3.154175 10 C 1.510381 2.546756 2.762615 3.489541 2.840956 11 H 2.167296 3.489581 3.753572 4.312728 3.842372 12 H 2.167296 2.763203 2.528745 3.753441 3.156900 13 H 2.120702 2.840369 3.154476 3.842447 2.693901 14 Cl 2.140000 2.887931 3.023699 3.022057 3.904604 6 7 8 9 10 6 C 0.000000 7 H 1.092499 0.000000 8 H 1.099375 1.773718 0.000000 9 H 1.092503 1.784109 1.773662 0.000000 10 C 2.546840 2.762941 2.841016 3.489559 0.000000 11 H 2.762821 2.528603 3.155862 3.753331 1.092510 12 H 3.489591 3.753446 3.842786 4.312626 1.092507 13 H 2.841165 3.156098 2.694760 3.842880 1.099416 14 Cl 2.887699 3.022806 3.904575 3.022051 2.887812 11 12 13 14 11 H 0.000000 12 H 1.784089 0.000000 13 H 1.773806 1.773660 0.000000 14 Cl 3.022820 3.022217 3.904739 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): 4.4513006 2.6509902 2.6506455 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 231.7339610333 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.047889 -0.086100 0.029339 2 C 2 1.9255 1.100 -0.004713 -0.008226 1.537044 3 H 3 1.4430 1.100 1.021091 -0.001347 1.912875 4 H 4 1.4430 1.100 -0.536071 0.869476 1.912357 5 H 5 1.4430 1.100 -0.505922 -0.903788 1.931201 6 C 6 1.9255 1.100 -1.423640 0.061642 -0.576208 7 H 7 1.4430 1.100 -1.382114 0.117717 -1.666476 8 H 8 1.4430 1.100 -2.005624 -0.830168 -0.303090 9 H 9 1.4430 1.100 -1.945388 0.938596 -0.185962 10 C 10 1.9255 1.100 0.800620 -1.178947 -0.576441 11 H 11 1.4430 1.100 0.826241 -1.113948 -1.666715 12 H 12 1.4430 1.100 1.821025 -1.162088 -0.186491 13 H 13 1.4430 1.100 0.347809 -2.142832 -0.303305 14 Cl 14 1.9735 1.100 0.950874 1.704946 -0.582399 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003159 -0.005644 0.001906 Rot= 1.000000 0.000008 -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= 3736368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1110. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 748 352. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1110. Iteration 1 A^-1*A deviation from orthogonality is 1.41D-15 for 708 223. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -618.056116613 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.010703589 0.019193370 -0.006555588 2 6 0.000020480 0.000039058 -0.000003466 3 1 0.000003018 0.000006930 -0.000001330 4 1 0.000002229 0.000007852 -0.000002883 5 1 0.000002484 0.000007336 -0.000000078 6 6 0.000008311 0.000029065 -0.000013807 7 1 -0.000004481 -0.000009095 -0.000000278 8 1 0.000002496 -0.000001638 0.000005376 9 1 -0.000002123 -0.000001349 -0.000002247 10 6 0.000021393 0.000022048 -0.000011760 11 1 -0.000002327 -0.000008686 0.000001077 12 1 -0.000000030 -0.000003460 0.000001078 13 1 -0.000002976 0.000001035 0.000009085 14 17 -0.010752064 -0.019282466 0.006574822 ------------------------------------------------------------------- Cartesian Forces: Max 0.019282466 RMS 0.005015645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023035810 RMS 0.002879481 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= -3.47D-05 DEPred=-3.40D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-02 DXNew= 5.0454D-01 1.2617D-01 Trust test= 1.02D+00 RLast= 4.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03248 0.05003 Eigenvalues --- 0.05391 0.05397 0.05924 0.05928 0.05930 Eigenvalues --- 0.07574 0.07594 0.15775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16833 0.20063 0.20115 0.28887 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68055345D-03 Quartic linear search produced a step of 0.02665. Iteration 1 RMS(Cart)= 0.00014644 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000045 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 2.85411 -0.00000 -0.00008 0.00006 -0.00002 2.85410 R2 2.85418 0.00000 -0.00008 0.00007 -0.00002 2.85416 R3 2.85421 -0.00000 -0.00008 0.00006 -0.00002 2.85419 R4 4.04401 -0.02304 0.00000 0.00000 0.00000 4.04401 R5 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06454 R6 2.06453 0.00000 -0.00001 0.00000 -0.00000 2.06453 R7 2.07750 -0.00000 0.00001 -0.00000 0.00001 2.07751 R8 2.06452 0.00000 -0.00001 0.00000 -0.00001 2.06452 R9 2.07752 -0.00000 0.00001 -0.00000 0.00001 2.07753 R10 2.06453 0.00000 -0.00001 0.00000 -0.00000 2.06453 R11 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06454 R12 2.06454 0.00000 -0.00001 0.00000 -0.00000 2.06453 R13 2.07759 -0.00000 0.00001 -0.00000 0.00001 2.07761 A1 2.00559 0.00001 0.00012 0.00002 0.00014 2.00574 A2 2.00604 0.00000 0.00013 0.00002 0.00014 2.00618 A3 1.80171 -0.00001 -0.00017 -0.00003 -0.00019 1.80152 A4 2.00610 0.00000 0.00012 0.00001 0.00013 2.00624 A5 1.80147 -0.00001 -0.00017 -0.00002 -0.00019 1.80129 A6 1.80157 -0.00001 -0.00017 -0.00002 -0.00019 1.80138 A7 1.95043 0.00000 0.00002 -0.00001 0.00001 1.95044 A8 1.95030 0.00000 0.00002 -0.00001 0.00001 1.95031 A9 1.87850 -0.00001 -0.00006 0.00004 -0.00002 1.87848 A10 1.91074 -0.00000 0.00003 -0.00001 0.00002 1.91076 A11 1.88585 0.00000 -0.00001 -0.00001 -0.00002 1.88583 A12 1.88551 0.00000 -0.00001 -0.00001 -0.00002 1.88550 A13 1.95035 0.00000 0.00002 -0.00000 0.00002 1.95037 A14 1.87889 -0.00000 -0.00006 0.00004 -0.00001 1.87888 A15 1.95014 0.00000 0.00002 -0.00000 0.00002 1.95016 A16 1.88566 -0.00000 -0.00001 -0.00002 -0.00003 1.88563 A17 1.91073 -0.00000 0.00003 -0.00001 0.00003 1.91076 A18 1.88556 0.00000 -0.00001 -0.00001 -0.00002 1.88555 A19 1.95022 0.00000 0.00002 -0.00001 0.00001 1.95023 A20 1.95022 0.00000 0.00002 -0.00000 0.00002 1.95024 A21 1.87899 -0.00001 -0.00006 0.00003 -0.00002 1.87897 A22 1.91068 -0.00000 0.00003 -0.00001 0.00002 1.91071 A23 1.88573 0.00000 -0.00001 -0.00001 -0.00002 1.88571 A24 1.88550 0.00000 -0.00001 -0.00001 -0.00002 1.88548 D1 -3.02304 0.00001 0.00021 0.00003 0.00024 -3.02281 D2 -0.87511 0.00001 0.00028 0.00001 0.00029 -0.87483 D3 1.19227 0.00001 0.00024 0.00002 0.00026 1.19254 D4 0.87291 -0.00001 -0.00028 -0.00004 -0.00032 0.87260 D5 3.02084 -0.00001 -0.00021 -0.00006 -0.00027 3.02058 D6 -1.19496 -0.00001 -0.00024 -0.00005 -0.00029 -1.19524 D7 -1.07522 -0.00000 -0.00004 -0.00000 -0.00004 -1.07526 D8 1.07271 0.00000 0.00004 -0.00002 0.00001 1.07272 D9 3.14010 0.00000 -0.00000 -0.00001 -0.00001 3.14009 D10 3.02232 -0.00001 -0.00020 -0.00005 -0.00026 3.02206 D11 -1.19303 -0.00001 -0.00024 -0.00005 -0.00029 -1.19333 D12 0.87457 -0.00001 -0.00028 -0.00004 -0.00032 0.87425 D13 -0.87367 0.00001 0.00028 0.00002 0.00030 -0.87337 D14 1.19417 0.00001 0.00025 0.00002 0.00026 1.19443 D15 -3.02142 0.00001 0.00021 0.00003 0.00024 -3.02118 D16 1.07435 0.00000 0.00004 -0.00002 0.00002 1.07437 D17 -3.14100 -0.00000 0.00000 -0.00002 -0.00002 -3.14101 D18 -1.07340 -0.00000 -0.00003 -0.00000 -0.00004 -1.07343 D19 -3.02253 0.00001 0.00022 0.00008 0.00030 -3.02222 D20 -0.87489 0.00001 0.00029 0.00007 0.00036 -0.87453 D21 1.19275 0.00001 0.00026 0.00007 0.00033 1.19308 D22 0.87365 -0.00001 -0.00027 0.00001 -0.00025 0.87340 D23 3.02129 -0.00001 -0.00019 -0.00001 -0.00020 3.02109 D24 -1.19425 -0.00001 -0.00023 0.00000 -0.00023 -1.19448 D25 -1.07431 -0.00000 -0.00002 0.00005 0.00003 -1.07429 D26 1.07333 0.00000 0.00005 0.00003 0.00008 1.07341 D27 3.14097 0.00000 0.00001 0.00004 0.00005 3.14102 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-2.595066D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5104 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5104 -DE/DX = 0.0 ! ! R4 R(1,14) 2.14 -DE/DX = -0.023 ! ! R5 R(2,3) 1.0925 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0925 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0994 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0925 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0994 -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) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.912 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.9374 -DE/DX = 0.0 ! ! A3 A(2,1,14) 103.2303 -DE/DX = 0.0 ! ! A4 A(6,1,10) 114.9413 -DE/DX = 0.0 ! ! A5 A(6,1,14) 103.2169 -DE/DX = 0.0 ! ! A6 A(10,1,14) 103.2223 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7511 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7438 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.6303 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.4774 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.051 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0319 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7469 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.6524 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.7349 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0401 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.4769 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0348 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.7392 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7394 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.6582 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.4739 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0441 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0313 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -173.2075 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -50.1403 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.3123 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 50.0143 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 173.0815 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -68.4659 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6053 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.4619 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9145 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 173.166 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -68.3557 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 50.1091 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -50.0575 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.4207 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.1144 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.5558 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9659 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.501 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -173.178 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -50.1273 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 68.3396 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 50.0567 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 173.1073 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.4257 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.5535 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.4972 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9641 -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 -0.048949 -0.088001 0.029991 2 6 0 -0.005627 -0.009870 1.537669 3 1 0 1.020207 -0.002964 1.913414 4 1 0 -0.536956 0.867883 1.912898 5 1 0 -0.506812 -0.905371 1.932011 6 6 0 -1.424617 0.059985 -0.575665 7 1 0 -1.383007 0.116095 -1.665925 8 1 0 -2.006747 -0.831769 -0.302652 9 1 0 -1.946292 0.936971 -0.185397 10 6 0 0.799728 -1.180642 -0.575899 11 1 0 0.825367 -1.115521 -1.666163 12 1 0 1.820111 -1.163726 -0.185901 13 1 0 0.347019 -2.144619 -0.302893 14 17 0 0.962875 1.726481 -0.589759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510322 0.000000 3 H 2.167397 1.092505 0.000000 4 H 2.167303 1.092501 1.784133 0.000000 5 H 2.120239 1.099370 1.773830 1.773613 0.000000 6 C 1.510358 2.546486 3.489505 2.762895 2.839493 7 H 2.167371 3.489421 4.312920 3.753526 3.841387 8 H 2.120569 2.840207 3.841916 3.155592 2.692386 9 H 2.167226 2.762543 3.753478 2.528605 3.154322 10 C 1.510371 2.546855 2.762646 3.489597 2.841203 11 H 2.167294 3.489635 3.753548 4.312713 3.842620 12 H 2.167298 2.763221 2.528703 3.753419 3.157035 13 H 2.120679 2.840630 3.154661 3.842695 2.694357 14 Cl 2.168000 2.911848 3.043048 3.041377 3.930134 6 7 8 9 10 6 C 0.000000 7 H 1.092496 0.000000 8 H 1.099380 1.773700 0.000000 9 H 1.092501 1.784122 1.773653 0.000000 10 C 2.546933 2.762972 2.841246 3.489613 0.000000 11 H 2.762866 2.528595 3.156033 3.753330 1.092509 12 H 3.489648 3.753449 3.843002 4.312623 1.092504 13 H 2.841369 3.156212 2.695142 3.843082 1.099422 14 Cl 2.911619 3.042143 3.930105 3.041395 2.911731 11 12 13 14 11 H 0.000000 12 H 1.784101 0.000000 13 H 1.773800 1.773650 0.000000 14 Cl 3.042126 3.041588 3.930265 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): 4.4509798 2.6106389 2.6103109 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 230.7876456243 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.048949 -0.088001 0.029991 2 C 2 1.9255 1.100 -0.005627 -0.009870 1.537669 3 H 3 1.4430 1.100 1.020207 -0.002964 1.913414 4 H 4 1.4430 1.100 -0.536956 0.867883 1.912898 5 H 5 1.4430 1.100 -0.506812 -0.905371 1.932011 6 C 6 1.9255 1.100 -1.424617 0.059985 -0.575665 7 H 7 1.4430 1.100 -1.383007 0.116095 -1.665925 8 H 8 1.4430 1.100 -2.006747 -0.831769 -0.302652 9 H 9 1.4430 1.100 -1.946292 0.936971 -0.185397 10 C 10 1.9255 1.100 0.799728 -1.180642 -0.575899 11 H 11 1.4430 1.100 0.825367 -1.115521 -1.666163 12 H 12 1.4430 1.100 1.820111 -1.163726 -0.185901 13 H 13 1.4430 1.100 0.347019 -2.144619 -0.302893 14 Cl 14 1.9735 1.100 0.962875 1.726481 -0.589759 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006533 0.011718 -0.004002 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= 3756483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1093. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1107 932. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1093. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1102 1045. Error on total polarization charges = 0.00904 SCF Done: E(RB3LYP) = -618.054850233 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.009646947 0.017292249 -0.005904255 2 6 0.000677875 0.001214959 -0.000616028 3 1 -0.000019553 -0.000032617 0.000026590 4 1 -0.000021356 -0.000034512 0.000026926 5 1 -0.000038661 -0.000061479 -0.000234181 6 6 0.000863217 0.001202105 -0.000334853 7 1 -0.000040860 -0.000049183 0.000005312 8 1 0.000200023 -0.000083354 0.000127324 9 1 -0.000039922 -0.000043066 0.000007675 10 6 0.000565750 0.001359341 -0.000336269 11 1 -0.000016356 -0.000058868 0.000009132 12 1 -0.000015774 -0.000059770 0.000009792 13 1 -0.000176088 0.000124151 0.000131348 14 17 -0.011585243 -0.020769956 0.007081485 ------------------------------------------------------------------- Cartesian Forces: Max 0.020769956 RMS 0.004999541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024814435 RMS 0.003112013 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 --- 0.00368 0.00418 0.00420 0.03248 0.05003 Eigenvalues --- 0.05390 0.05396 0.05924 0.05928 0.05931 Eigenvalues --- 0.07576 0.07596 0.15774 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16033 Eigenvalues --- 0.16833 0.20068 0.20120 0.28887 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.58479880D-05 EMin= 3.68055771D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400066 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00003165 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 2.85410 -0.00072 0.00000 -0.00305 -0.00305 2.85104 R2 2.85416 -0.00072 0.00000 -0.00305 -0.00305 2.85112 R3 2.85419 -0.00071 0.00000 -0.00305 -0.00305 2.85114 R4 4.09693 -0.02481 0.00000 0.00000 0.00000 4.09693 R5 2.06454 -0.00001 0.00000 -0.00025 -0.00025 2.06428 R6 2.06453 -0.00001 0.00000 -0.00025 -0.00025 2.06428 R7 2.07751 -0.00001 0.00000 0.00051 0.00051 2.07802 R8 2.06452 -0.00001 0.00000 -0.00025 -0.00025 2.06427 R9 2.07753 -0.00001 0.00000 0.00050 0.00050 2.07802 R10 2.06453 -0.00001 0.00000 -0.00025 -0.00025 2.06427 R11 2.06454 -0.00001 0.00000 -0.00025 -0.00025 2.06429 R12 2.06453 -0.00001 0.00000 -0.00025 -0.00025 2.06428 R13 2.07761 -0.00001 0.00000 0.00051 0.00051 2.07812 A1 2.00574 0.00015 0.00000 0.00458 0.00451 2.01025 A2 2.00618 0.00015 0.00000 0.00466 0.00459 2.01077 A3 1.80152 -0.00020 0.00000 -0.00625 -0.00623 1.79529 A4 2.00624 0.00015 0.00000 0.00458 0.00452 2.01075 A5 1.80129 -0.00021 0.00000 -0.00630 -0.00628 1.79501 A6 1.80138 -0.00020 0.00000 -0.00624 -0.00622 1.79516 A7 1.95044 0.00011 0.00000 0.00072 0.00072 1.95116 A8 1.95031 0.00011 0.00000 0.00070 0.00070 1.95101 A9 1.87848 -0.00041 0.00000 -0.00206 -0.00206 1.87642 A10 1.91076 -0.00002 0.00000 0.00126 0.00126 1.91202 A11 1.88583 0.00011 0.00000 -0.00036 -0.00036 1.88547 A12 1.88550 0.00011 0.00000 -0.00040 -0.00040 1.88509 A13 1.95037 0.00011 0.00000 0.00074 0.00073 1.95110 A14 1.87888 -0.00041 0.00000 -0.00208 -0.00208 1.87680 A15 1.95016 0.00011 0.00000 0.00072 0.00072 1.95088 A16 1.88563 0.00011 0.00000 -0.00040 -0.00040 1.88522 A17 1.91076 -0.00002 0.00000 0.00128 0.00128 1.91203 A18 1.88555 0.00011 0.00000 -0.00039 -0.00040 1.88515 A19 1.95023 0.00011 0.00000 0.00069 0.00069 1.95092 A20 1.95024 0.00011 0.00000 0.00074 0.00073 1.95097 A21 1.87897 -0.00041 0.00000 -0.00207 -0.00207 1.87689 A22 1.91071 -0.00002 0.00000 0.00126 0.00125 1.91196 A23 1.88571 0.00011 0.00000 -0.00038 -0.00038 1.88533 A24 1.88548 0.00010 0.00000 -0.00037 -0.00037 1.88511 D1 -3.02281 0.00024 0.00000 0.00786 0.00787 -3.01493 D2 -0.87483 0.00036 0.00000 0.01055 0.01056 -0.86427 D3 1.19254 0.00030 0.00000 0.00918 0.00918 1.20172 D4 0.87260 -0.00036 0.00000 -0.01038 -0.01039 0.86221 D5 3.02058 -0.00023 0.00000 -0.00769 -0.00770 3.01288 D6 -1.19524 -0.00030 0.00000 -0.00907 -0.00907 -1.20432 D7 -1.07526 -0.00007 0.00000 -0.00131 -0.00131 -1.07656 D8 1.07272 0.00006 0.00000 0.00138 0.00138 1.07411 D9 3.14009 -0.00000 0.00000 0.00001 0.00001 3.14009 D10 3.02206 -0.00024 0.00000 -0.00773 -0.00774 3.01432 D11 -1.19333 -0.00030 0.00000 -0.00910 -0.00911 -1.20243 D12 0.87425 -0.00036 0.00000 -0.01047 -0.01048 0.86378 D13 -0.87337 0.00036 0.00000 0.01055 0.01055 -0.86282 D14 1.19443 0.00030 0.00000 0.00918 0.00919 1.20361 D15 -3.02118 0.00023 0.00000 0.00781 0.00782 -3.01336 D16 1.07437 0.00006 0.00000 0.00141 0.00141 1.07578 D17 -3.14101 0.00000 0.00000 0.00004 0.00004 -3.14097 D18 -1.07343 -0.00006 0.00000 -0.00133 -0.00133 -1.07476 D19 -3.02222 0.00024 0.00000 0.00806 0.00807 -3.01415 D20 -0.87453 0.00036 0.00000 0.01075 0.01076 -0.86377 D21 1.19308 0.00030 0.00000 0.00942 0.00943 1.20251 D22 0.87340 -0.00036 0.00000 -0.01018 -0.01019 0.86321 D23 3.02109 -0.00024 0.00000 -0.00750 -0.00750 3.01359 D24 -1.19448 -0.00030 0.00000 -0.00882 -0.00883 -1.20332 D25 -1.07429 -0.00006 0.00000 -0.00101 -0.00101 -1.07530 D26 1.07341 0.00007 0.00000 0.00167 0.00167 1.07508 D27 3.14102 0.00000 0.00000 0.00035 0.00035 3.14136 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.014089 0.001800 NO RMS Displacement 0.003995 0.001200 NO Predicted change in Energy=-3.298162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053071 -0.095456 0.032546 2 6 0 -0.005233 -0.009162 1.538022 3 1 0 1.021326 -0.001441 1.911379 4 1 0 -0.536412 0.869559 1.910803 5 1 0 -0.505693 -0.903452 1.936766 6 6 0 -1.424753 0.060667 -0.576083 7 1 0 -1.380666 0.117336 -1.666086 8 1 0 -2.010624 -0.829620 -0.305240 9 1 0 -1.944079 0.938556 -0.185089 10 6 0 0.800409 -1.180418 -0.576368 11 1 0 0.825447 -1.112620 -1.666350 12 1 0 1.820260 -1.161250 -0.185455 13 1 0 0.350717 -2.146814 -0.305844 14 17 0 0.958670 1.719049 -0.587274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508706 0.000000 3 H 2.166375 1.092372 0.000000 4 H 2.166270 1.092368 1.784710 0.000000 5 H 2.117494 1.099642 1.773712 1.773467 0.000000 6 C 1.508746 2.547421 3.489216 2.761894 2.844048 7 H 2.166366 3.489145 4.310677 3.751366 3.845535 8 H 2.117808 2.844707 3.846037 3.157746 2.701270 9 H 2.166209 2.761595 3.751320 2.525679 3.156615 10 C 1.508756 2.547850 2.761825 3.489343 2.845778 11 H 2.166255 3.489362 3.751431 4.310420 3.846834 12 H 2.166289 2.762265 2.525900 3.751319 3.159168 13 H 2.117928 2.845364 3.157280 3.846951 2.703458 14 Cl 2.168000 2.903912 3.034349 3.032704 3.923346 6 7 8 9 10 6 C 0.000000 7 H 1.092365 0.000000 8 H 1.099642 1.773549 0.000000 9 H 1.092367 1.784710 1.773503 0.000000 10 C 2.547869 2.762018 2.845782 3.489321 0.000000 11 H 2.762007 2.525813 3.158482 3.751231 1.092376 12 H 3.489381 3.751398 3.847077 4.310387 1.092372 13 H 2.845750 3.158215 2.703873 3.847100 1.099694 14 Cl 2.903629 3.033449 3.923259 3.032635 2.903803 11 12 13 14 11 H 0.000000 12 H 1.784676 0.000000 13 H 1.773669 1.773524 0.000000 14 Cl 3.033233 3.033136 3.923481 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): 4.4480470 2.6220724 2.6217226 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 231.0344391568 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.053071 -0.095456 0.032546 2 C 2 1.9255 1.100 -0.005233 -0.009162 1.538022 3 H 3 1.4430 1.100 1.021326 -0.001441 1.911379 4 H 4 1.4430 1.100 -0.536412 0.869559 1.910803 5 H 5 1.4430 1.100 -0.505693 -0.903452 1.936766 6 C 6 1.9255 1.100 -1.424753 0.060667 -0.576083 7 H 7 1.4430 1.100 -1.380666 0.117336 -1.666086 8 H 8 1.4430 1.100 -2.010624 -0.829620 -0.305240 9 H 9 1.4430 1.100 -1.944079 0.938556 -0.185089 10 C 10 1.9255 1.100 0.800409 -1.180418 -0.576368 11 H 11 1.4430 1.100 0.825447 -1.112620 -1.666350 12 H 12 1.4430 1.100 1.820260 -1.161250 -0.185455 13 H 13 1.4430 1.100 0.350717 -2.146814 -0.305844 14 Cl 14 1.9735 1.100 0.958670 1.719049 -0.587274 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003131 -0.005601 0.001899 Rot= 1.000000 0.000006 -0.000007 -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= 3756483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 975. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 800 57. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1119. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 402 314. Error on total polarization charges = 0.00904 SCF Done: E(RB3LYP) = -618.054883906 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.010961918 0.019659728 -0.006716462 2 6 0.000020035 0.000037821 -0.000003138 3 1 0.000002778 0.000005994 -0.000001329 4 1 0.000002606 0.000007886 -0.000002963 5 1 0.000001897 0.000006865 0.000000157 6 6 0.000008709 0.000029247 -0.000013240 7 1 -0.000003780 -0.000008432 -0.000000381 8 1 0.000001846 -0.000000989 0.000005036 9 1 -0.000001664 -0.000001025 -0.000001960 10 6 0.000020074 0.000020577 -0.000010776 11 1 -0.000002295 -0.000008888 0.000001091 12 1 -0.000000958 -0.000004778 0.000001513 13 1 -0.000003291 0.000000675 0.000009351 14 17 -0.011007875 -0.019744683 0.006733099 ------------------------------------------------------------------- Cartesian Forces: Max 0.019744683 RMS 0.005136574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023587291 RMS 0.002948416 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= -3.37D-05 DEPred=-3.30D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2605D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03160 0.04998 Eigenvalues --- 0.05380 0.05386 0.05936 0.05941 0.05943 Eigenvalues --- 0.07625 0.07645 0.15764 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16818 0.20233 0.20286 0.28919 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68070287D-03 Quartic linear search produced a step of 0.02575. Iteration 1 RMS(Cart)= 0.00014170 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000043 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 2.85104 0.00000 -0.00008 0.00006 -0.00002 2.85103 R2 2.85112 0.00000 -0.00008 0.00006 -0.00002 2.85110 R3 2.85114 -0.00000 -0.00008 0.00006 -0.00002 2.85112 R4 4.09693 -0.02359 0.00000 0.00000 0.00000 4.09693 R5 2.06428 0.00000 -0.00001 0.00000 -0.00000 2.06428 R6 2.06428 0.00000 -0.00001 0.00000 -0.00000 2.06427 R7 2.07802 0.00000 0.00001 0.00000 0.00001 2.07804 R8 2.06427 0.00000 -0.00001 0.00000 -0.00000 2.06427 R9 2.07802 -0.00000 0.00001 -0.00000 0.00001 2.07803 R10 2.06427 0.00000 -0.00001 0.00000 -0.00000 2.06427 R11 2.06429 0.00000 -0.00001 0.00000 -0.00000 2.06429 R12 2.06428 -0.00000 -0.00001 0.00000 -0.00001 2.06428 R13 2.07812 -0.00000 0.00001 -0.00000 0.00001 2.07813 A1 2.01025 0.00001 0.00012 0.00002 0.00014 2.01039 A2 2.01077 0.00000 0.00012 0.00001 0.00013 2.01090 A3 1.79529 -0.00001 -0.00016 -0.00002 -0.00018 1.79511 A4 2.01075 0.00000 0.00012 0.00001 0.00013 2.01088 A5 1.79501 -0.00001 -0.00016 -0.00003 -0.00019 1.79482 A6 1.79516 -0.00001 -0.00016 -0.00002 -0.00018 1.79498 A7 1.95116 0.00000 0.00002 -0.00001 0.00001 1.95117 A8 1.95101 0.00000 0.00002 -0.00000 0.00001 1.95103 A9 1.87642 -0.00001 -0.00005 0.00003 -0.00002 1.87640 A10 1.91202 -0.00000 0.00003 -0.00001 0.00002 1.91205 A11 1.88547 0.00000 -0.00001 -0.00001 -0.00002 1.88545 A12 1.88509 0.00000 -0.00001 -0.00000 -0.00001 1.88508 A13 1.95110 0.00000 0.00002 -0.00000 0.00001 1.95112 A14 1.87680 -0.00000 -0.00005 0.00004 -0.00001 1.87678 A15 1.95088 0.00000 0.00002 -0.00000 0.00002 1.95089 A16 1.88522 -0.00000 -0.00001 -0.00002 -0.00003 1.88519 A17 1.91203 -0.00000 0.00003 -0.00000 0.00003 1.91206 A18 1.88515 0.00000 -0.00001 -0.00001 -0.00002 1.88513 A19 1.95092 0.00000 0.00002 -0.00000 0.00002 1.95094 A20 1.95097 0.00000 0.00002 -0.00000 0.00002 1.95099 A21 1.87689 -0.00001 -0.00005 0.00003 -0.00002 1.87687 A22 1.91196 -0.00000 0.00003 -0.00001 0.00002 1.91198 A23 1.88533 0.00000 -0.00001 -0.00000 -0.00001 1.88532 A24 1.88511 0.00000 -0.00001 -0.00002 -0.00002 1.88509 D1 -3.01493 0.00001 0.00020 0.00002 0.00022 -3.01472 D2 -0.86427 0.00001 0.00027 -0.00000 0.00027 -0.86400 D3 1.20172 0.00001 0.00024 0.00001 0.00025 1.20197 D4 0.86221 -0.00001 -0.00027 -0.00005 -0.00032 0.86189 D5 3.01288 -0.00001 -0.00020 -0.00007 -0.00027 3.01261 D6 -1.20432 -0.00001 -0.00023 -0.00005 -0.00029 -1.20461 D7 -1.07656 -0.00000 -0.00003 -0.00002 -0.00005 -1.07661 D8 1.07411 0.00000 0.00004 -0.00004 0.00000 1.07411 D9 3.14009 -0.00000 0.00000 -0.00002 -0.00002 3.14007 D10 3.01432 -0.00001 -0.00020 -0.00008 -0.00028 3.01404 D11 -1.20243 -0.00001 -0.00023 -0.00009 -0.00032 -1.20275 D12 0.86378 -0.00001 -0.00027 -0.00007 -0.00034 0.86344 D13 -0.86282 0.00001 0.00027 -0.00002 0.00025 -0.86257 D14 1.20361 0.00001 0.00024 -0.00002 0.00022 1.20383 D15 -3.01336 0.00001 0.00020 -0.00001 0.00019 -3.01317 D16 1.07578 0.00000 0.00004 -0.00005 -0.00002 1.07576 D17 -3.14097 -0.00000 0.00000 -0.00005 -0.00005 -3.14102 D18 -1.07476 -0.00000 -0.00003 -0.00004 -0.00008 -1.07484 D19 -3.01415 0.00001 0.00021 0.00010 0.00031 -3.01384 D20 -0.86377 0.00001 0.00028 0.00009 0.00037 -0.86340 D21 1.20251 0.00001 0.00024 0.00009 0.00033 1.20284 D22 0.86321 -0.00001 -0.00026 0.00004 -0.00023 0.86298 D23 3.01359 -0.00001 -0.00019 0.00002 -0.00017 3.01342 D24 -1.20332 -0.00001 -0.00023 0.00002 -0.00021 -1.20352 D25 -1.07530 -0.00000 -0.00003 0.00007 0.00004 -1.07526 D26 1.07508 0.00000 0.00004 0.00006 0.00010 1.07518 D27 3.14136 0.00000 0.00001 0.00006 0.00007 3.14143 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.361565D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5087 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5087 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5088 -DE/DX = 0.0 ! ! R4 R(1,14) 2.168 -DE/DX = -0.0236 ! ! R5 R(2,3) 1.0924 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0924 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0996 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0924 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0996 -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) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.1789 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.2087 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.8626 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.2076 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.8464 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.8552 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7931 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.7848 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.511 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.5509 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0294 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.0079 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.7899 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.5325 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.777 -DE/DX = 0.0 ! ! A16 A(7,6,8) 108.0154 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.5515 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.0111 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.7796 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.7826 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.5381 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.5472 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.0216 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.0089 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.743 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -49.5188 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.8536 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 49.401 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.6253 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -69.0024 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.6826 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.5417 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9141 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 172.7078 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -68.8944 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 49.4909 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -49.4358 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.962 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.6527 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.6377 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9645 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.5792 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -172.6982 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -49.4904 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 68.8988 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 49.4581 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 172.6659 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -68.9449 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.6102 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.5976 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9868 -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 -0.054127 -0.097347 0.033192 2 6 0 -0.006143 -0.010803 1.538641 3 1 0 1.020445 -0.003066 1.911912 4 1 0 -0.537286 0.867971 1.911343 5 1 0 -0.506586 -0.905032 1.937565 6 6 0 -1.425729 0.059009 -0.575538 7 1 0 -1.381560 0.115744 -1.665532 8 1 0 -2.011729 -0.831239 -0.304824 9 1 0 -1.945000 0.936908 -0.184496 10 6 0 0.799513 -1.182113 -0.575819 11 1 0 0.824586 -1.114197 -1.665792 12 1 0 1.819337 -1.162902 -0.184843 13 1 0 0.349912 -2.148594 -0.305425 14 17 0 0.970665 1.740594 -0.594654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508698 0.000000 3 H 2.166375 1.092370 0.000000 4 H 2.166271 1.092366 1.784722 0.000000 5 H 2.117478 1.099649 1.773703 1.773462 0.000000 6 C 1.508738 2.547518 3.489273 2.761942 2.844272 7 H 2.166367 3.489199 4.310666 3.751356 3.845760 8 H 2.117795 2.844969 3.846279 3.157957 2.701705 9 H 2.166211 2.761616 3.751312 2.525659 3.156727 10 C 1.508746 2.547938 2.761841 3.489391 2.846009 11 H 2.166257 3.489409 3.751391 4.310403 3.847070 12 H 2.166291 2.762265 2.525833 3.751282 3.159277 13 H 2.117906 2.845611 3.157449 3.847187 2.703894 14 Cl 2.196000 2.927882 3.053801 3.052116 3.948891 6 7 8 9 10 6 C 0.000000 7 H 1.092363 0.000000 8 H 1.099647 1.773532 0.000000 9 H 1.092365 1.784724 1.773493 0.000000 10 C 2.547958 2.762062 2.845985 3.489375 0.000000 11 H 2.762062 2.525833 3.158636 3.751250 1.092375 12 H 3.489436 3.751415 3.847267 4.310387 1.092369 13 H 2.845940 3.158340 2.704213 3.847280 1.099700 14 Cl 2.927593 3.052848 3.948797 3.052089 2.927775 11 12 13 14 11 H 0.000000 12 H 1.784688 0.000000 13 H 1.773665 1.773510 0.000000 14 Cl 3.052623 3.052618 3.949021 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): 4.4477478 2.5822588 2.5819262 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 230.1012698254 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.054127 -0.097347 0.033192 2 C 2 1.9255 1.100 -0.006143 -0.010803 1.538641 3 H 3 1.4430 1.100 1.020445 -0.003066 1.911912 4 H 4 1.4430 1.100 -0.537286 0.867971 1.911343 5 H 5 1.4430 1.100 -0.506586 -0.905032 1.937565 6 C 6 1.9255 1.100 -1.425729 0.059009 -0.575538 7 H 7 1.4430 1.100 -1.381560 0.115744 -1.665532 8 H 8 1.4430 1.100 -2.011729 -0.831239 -0.304824 9 H 9 1.4430 1.100 -1.945000 0.936908 -0.184496 10 C 10 1.9255 1.100 0.799513 -1.182113 -0.575819 11 H 11 1.4430 1.100 0.824586 -1.114197 -1.665792 12 H 12 1.4430 1.100 1.819337 -1.162902 -0.184843 13 H 13 1.4430 1.100 0.349912 -2.148594 -0.305425 14 Cl 14 1.9735 1.100 0.970665 1.740594 -0.594654 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006532 0.011728 -0.004012 Rot= 1.000000 0.000003 -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= 3776652. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 608. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 778 106. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 608. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 709 223. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -618.053594830 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.009834533 0.017631838 -0.006021923 2 6 0.000660240 0.001183151 -0.000614609 3 1 -0.000017131 -0.000033858 0.000026176 4 1 -0.000023245 -0.000032725 0.000026502 5 1 -0.000039231 -0.000061467 -0.000227093 6 6 0.000856313 0.001175289 -0.000324244 7 1 -0.000037871 -0.000047173 0.000003331 8 1 0.000193488 -0.000082075 0.000124395 9 1 -0.000038901 -0.000039865 0.000008936 10 6 0.000545077 0.001336086 -0.000322195 11 1 -0.000018575 -0.000059325 0.000007431 12 1 -0.000013338 -0.000057234 0.000010866 13 1 -0.000173340 0.000118570 0.000128497 14 17 -0.011728020 -0.021031213 0.007173930 ------------------------------------------------------------------- Cartesian Forces: Max 0.021031213 RMS 0.005075624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025126153 RMS 0.003150377 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 --- 0.00368 0.00418 0.00420 0.03160 0.04998 Eigenvalues --- 0.05380 0.05386 0.05937 0.05941 0.05943 Eigenvalues --- 0.07626 0.07646 0.15764 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16818 0.20238 0.20291 0.28919 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35422 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.38722179D-05 EMin= 3.68070710D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397232 RMS(Int)= 0.00002249 Iteration 2 RMS(Cart)= 0.00003100 RMS(Int)= 0.00001590 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001590 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 2.85103 -0.00071 0.00000 -0.00299 -0.00299 2.84803 R2 2.85110 -0.00071 0.00000 -0.00299 -0.00299 2.84811 R3 2.85112 -0.00070 0.00000 -0.00299 -0.00299 2.84812 R4 4.14984 -0.02513 0.00000 0.00000 0.00000 4.14984 R5 2.06428 -0.00001 0.00000 -0.00024 -0.00024 2.06404 R6 2.06427 -0.00001 0.00000 -0.00024 -0.00024 2.06403 R7 2.07804 -0.00001 0.00000 0.00051 0.00051 2.07855 R8 2.06427 -0.00001 0.00000 -0.00024 -0.00024 2.06403 R9 2.07803 -0.00001 0.00000 0.00049 0.00049 2.07853 R10 2.06427 -0.00001 0.00000 -0.00024 -0.00024 2.06403 R11 2.06429 -0.00001 0.00000 -0.00024 -0.00024 2.06405 R12 2.06428 -0.00001 0.00000 -0.00024 -0.00024 2.06404 R13 2.07813 -0.00001 0.00000 0.00051 0.00051 2.07864 A1 2.01039 0.00014 0.00000 0.00445 0.00438 2.01477 A2 2.01090 0.00014 0.00000 0.00451 0.00444 2.01534 A3 1.79511 -0.00020 0.00000 -0.00620 -0.00618 1.78893 A4 2.01088 0.00014 0.00000 0.00444 0.00438 2.01526 A5 1.79482 -0.00020 0.00000 -0.00626 -0.00624 1.78858 A6 1.79498 -0.00020 0.00000 -0.00618 -0.00616 1.78882 A7 1.95117 0.00010 0.00000 0.00070 0.00069 1.95186 A8 1.95103 0.00010 0.00000 0.00068 0.00068 1.95171 A9 1.87640 -0.00040 0.00000 -0.00201 -0.00201 1.87440 A10 1.91205 -0.00002 0.00000 0.00126 0.00126 1.91330 A11 1.88545 0.00011 0.00000 -0.00037 -0.00037 1.88508 A12 1.88508 0.00010 0.00000 -0.00041 -0.00041 1.88467 A13 1.95112 0.00010 0.00000 0.00072 0.00071 1.95183 A14 1.87678 -0.00040 0.00000 -0.00203 -0.00203 1.87475 A15 1.95089 0.00010 0.00000 0.00070 0.00070 1.95160 A16 1.88519 0.00010 0.00000 -0.00041 -0.00041 1.88478 A17 1.91206 -0.00002 0.00000 0.00128 0.00128 1.91334 A18 1.88513 0.00010 0.00000 -0.00041 -0.00041 1.88472 A19 1.95094 0.00010 0.00000 0.00068 0.00068 1.95162 A20 1.95099 0.00011 0.00000 0.00072 0.00071 1.95171 A21 1.87687 -0.00040 0.00000 -0.00203 -0.00203 1.87484 A22 1.91198 -0.00002 0.00000 0.00126 0.00125 1.91324 A23 1.88532 0.00011 0.00000 -0.00039 -0.00039 1.88493 A24 1.88509 0.00010 0.00000 -0.00038 -0.00038 1.88471 D1 -3.01472 0.00023 0.00000 0.00790 0.00791 -3.00681 D2 -0.86400 0.00036 0.00000 0.01056 0.01057 -0.85342 D3 1.20197 0.00029 0.00000 0.00921 0.00921 1.21119 D4 0.86189 -0.00035 0.00000 -0.01037 -0.01038 0.85151 D5 3.01261 -0.00023 0.00000 -0.00771 -0.00772 3.00490 D6 -1.20461 -0.00029 0.00000 -0.00907 -0.00907 -1.21368 D7 -1.07661 -0.00006 0.00000 -0.00129 -0.00129 -1.07791 D8 1.07411 0.00006 0.00000 0.00137 0.00137 1.07548 D9 3.14007 -0.00000 0.00000 0.00002 0.00002 3.14009 D10 3.01404 -0.00023 0.00000 -0.00781 -0.00782 3.00622 D11 -1.20275 -0.00029 0.00000 -0.00917 -0.00918 -1.21193 D12 0.86344 -0.00035 0.00000 -0.01053 -0.01054 0.85290 D13 -0.86257 0.00035 0.00000 0.01049 0.01050 -0.85207 D14 1.20383 0.00029 0.00000 0.00913 0.00913 1.21296 D15 -3.01317 0.00023 0.00000 0.00777 0.00778 -3.00539 D16 1.07576 0.00006 0.00000 0.00135 0.00135 1.07711 D17 -3.14102 0.00000 0.00000 -0.00001 -0.00001 -3.14104 D18 -1.07484 -0.00006 0.00000 -0.00137 -0.00137 -1.07621 D19 -3.01384 0.00023 0.00000 0.00788 0.00789 -3.00595 D20 -0.86340 0.00035 0.00000 0.01055 0.01056 -0.85284 D21 1.20284 0.00029 0.00000 0.00923 0.00924 1.21208 D22 0.86298 -0.00035 0.00000 -0.01040 -0.01041 0.85257 D23 3.01342 -0.00023 0.00000 -0.00773 -0.00774 3.00568 D24 -1.20352 -0.00029 0.00000 -0.00905 -0.00906 -1.21258 D25 -1.07526 -0.00006 0.00000 -0.00122 -0.00122 -1.07647 D26 1.07518 0.00006 0.00000 0.00146 0.00146 1.07664 D27 3.14143 0.00000 0.00000 0.00014 0.00014 3.14157 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.013976 0.001800 NO RMS Displacement 0.003967 0.001200 NO Predicted change in Energy=-3.199187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058218 -0.104742 0.035727 2 6 0 -0.005770 -0.010132 1.538954 3 1 0 1.021539 -0.001599 1.909843 4 1 0 -0.536771 0.869598 1.909223 5 1 0 -0.505476 -0.903134 1.942272 6 6 0 -1.425819 0.059694 -0.575952 7 1 0 -1.379155 0.117039 -1.665684 8 1 0 -2.015551 -0.829092 -0.307488 9 1 0 -1.942773 0.938454 -0.184137 10 6 0 0.800152 -1.181877 -0.576252 11 1 0 0.824466 -1.111428 -1.665953 12 1 0 1.819491 -1.160313 -0.184493 13 1 0 0.353679 -2.150760 -0.308175 14 17 0 0.966507 1.733224 -0.592155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507113 0.000000 3 H 2.165369 1.092243 0.000000 4 H 2.165257 1.092239 1.785305 0.000000 5 H 2.114801 1.099921 1.773582 1.773317 0.000000 6 C 1.507157 2.548380 3.488910 2.760878 2.848776 7 H 2.165378 3.488848 4.308340 3.749121 3.849859 8 H 2.115097 2.849432 3.850353 3.160087 2.710578 9 H 2.165213 2.760586 3.749079 2.522645 3.158938 10 C 1.507162 2.548841 2.760930 3.489054 2.850496 11 H 2.165240 3.489065 3.749250 4.308052 3.851159 12 H 2.165299 2.761297 2.523011 3.749154 3.161447 13 H 2.115211 2.850154 3.159831 3.851275 2.712790 14 Cl 2.196000 2.919972 3.045100 3.043450 3.942137 6 7 8 9 10 6 C 0.000000 7 H 1.092236 0.000000 8 H 1.099909 1.773375 0.000000 9 H 1.092236 1.785320 1.773339 0.000000 10 C 2.548812 2.761055 2.850416 3.489011 0.000000 11 H 2.761052 2.522911 3.160829 3.749054 1.092247 12 H 3.489082 3.749253 3.851284 4.308069 1.092242 13 H 2.850337 3.160452 2.712943 3.851275 1.099971 14 Cl 2.919620 3.044116 3.941975 3.043361 2.919887 11 12 13 14 11 H 0.000000 12 H 1.785270 0.000000 13 H 1.773531 1.773384 0.000000 14 Cl 3.043889 3.044064 3.942275 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): 4.4450644 2.5934539 2.5931063 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 230.3457117061 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.058218 -0.104742 0.035727 2 C 2 1.9255 1.100 -0.005770 -0.010132 1.538954 3 H 3 1.4430 1.100 1.021539 -0.001599 1.909843 4 H 4 1.4430 1.100 -0.536771 0.869598 1.909223 5 H 5 1.4430 1.100 -0.505476 -0.903134 1.942272 6 C 6 1.9255 1.100 -1.425819 0.059694 -0.575952 7 H 7 1.4430 1.100 -1.379155 0.117039 -1.665684 8 H 8 1.4430 1.100 -2.015551 -0.829092 -0.307488 9 H 9 1.4430 1.100 -1.942773 0.938454 -0.184137 10 C 10 1.9255 1.100 0.800152 -1.181877 -0.576252 11 H 11 1.4430 1.100 0.824466 -1.111428 -1.665953 12 H 12 1.4430 1.100 1.819491 -1.160313 -0.184493 13 H 13 1.4430 1.100 0.353679 -2.150760 -0.308175 14 Cl 14 1.9735 1.100 0.966507 1.733224 -0.592155 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003106 -0.005556 0.001895 Rot= 1.000000 0.000002 -0.000003 -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= 3783387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1117 1115. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1117. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1117 1115. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -618.053627455 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.011126083 0.019956814 -0.006819188 2 6 0.000018234 0.000034740 -0.000002699 3 1 0.000002367 0.000004793 -0.000001043 4 1 0.000002201 0.000006765 -0.000002642 5 1 0.000000800 0.000006423 0.000000116 6 6 0.000009210 0.000029428 -0.000012868 7 1 -0.000002368 -0.000006721 -0.000000879 8 1 0.000001394 -0.000000020 0.000004199 9 1 -0.000000824 0.000000013 -0.000002112 10 6 0.000018542 0.000019069 -0.000009999 11 1 -0.000002522 -0.000009408 0.000001370 12 1 -0.000001434 -0.000005717 0.000002086 13 1 -0.000003791 0.000000358 0.000009137 14 17 -0.011167891 -0.020036536 0.006834523 ------------------------------------------------------------------- Cartesian Forces: Max 0.020036536 RMS 0.005213226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023935229 RMS 0.002991907 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= -3.26D-05 DEPred=-3.20D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 5.0454D-01 1.2592D-01 Trust test= 1.02D+00 RLast= 4.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03079 0.04993 Eigenvalues --- 0.05369 0.05376 0.05949 0.05954 0.05956 Eigenvalues --- 0.07674 0.07695 0.15753 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16804 0.20403 0.20457 0.28949 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68086333D-03 Quartic linear search produced a step of 0.02441. Iteration 1 RMS(Cart)= 0.00013139 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 2.84803 0.00000 -0.00007 0.00006 -0.00001 2.84802 R2 2.84811 -0.00000 -0.00007 0.00006 -0.00002 2.84810 R3 2.84812 -0.00000 -0.00007 0.00006 -0.00002 2.84811 R4 4.14984 -0.02394 0.00000 0.00000 0.00000 4.14984 R5 2.06404 0.00000 -0.00001 0.00000 -0.00000 2.06404 R6 2.06403 0.00000 -0.00001 0.00000 -0.00000 2.06403 R7 2.07855 0.00000 0.00001 0.00000 0.00001 2.07856 R8 2.06403 0.00000 -0.00001 0.00000 -0.00000 2.06402 R9 2.07853 -0.00000 0.00001 -0.00000 0.00001 2.07854 R10 2.06403 0.00000 -0.00001 0.00000 -0.00000 2.06402 R11 2.06405 0.00000 -0.00001 0.00000 -0.00000 2.06404 R12 2.06404 -0.00000 -0.00001 0.00000 -0.00001 2.06403 R13 2.07864 -0.00000 0.00001 -0.00000 0.00001 2.07865 A1 2.01477 0.00001 0.00011 0.00002 0.00013 2.01490 A2 2.01534 0.00000 0.00011 0.00000 0.00011 2.01545 A3 1.78893 -0.00001 -0.00015 -0.00002 -0.00017 1.78876 A4 2.01526 0.00000 0.00011 0.00002 0.00012 2.01538 A5 1.78858 -0.00001 -0.00015 -0.00003 -0.00018 1.78840 A6 1.78882 -0.00000 -0.00015 -0.00002 -0.00017 1.78865 A7 1.95186 0.00000 0.00002 -0.00001 0.00001 1.95187 A8 1.95171 0.00000 0.00002 -0.00000 0.00002 1.95173 A9 1.87440 -0.00001 -0.00005 0.00003 -0.00002 1.87438 A10 1.91330 -0.00000 0.00003 -0.00001 0.00002 1.91333 A11 1.88508 0.00000 -0.00001 -0.00001 -0.00002 1.88506 A12 1.88467 0.00000 -0.00001 -0.00001 -0.00002 1.88465 A13 1.95183 0.00000 0.00002 -0.00001 0.00001 1.95184 A14 1.87475 -0.00000 -0.00005 0.00004 -0.00001 1.87474 A15 1.95160 0.00000 0.00002 -0.00000 0.00002 1.95161 A16 1.88478 0.00000 -0.00001 -0.00002 -0.00003 1.88475 A17 1.91334 -0.00000 0.00003 -0.00000 0.00003 1.91337 A18 1.88472 0.00000 -0.00001 -0.00001 -0.00002 1.88470 A19 1.95162 0.00000 0.00002 0.00000 0.00002 1.95164 A20 1.95171 0.00000 0.00002 -0.00000 0.00002 1.95172 A21 1.87484 -0.00001 -0.00005 0.00002 -0.00003 1.87481 A22 1.91324 -0.00000 0.00003 -0.00000 0.00003 1.91327 A23 1.88493 0.00000 -0.00001 -0.00000 -0.00001 1.88492 A24 1.88471 0.00000 -0.00001 -0.00002 -0.00003 1.88468 D1 -3.00681 0.00001 0.00019 0.00006 0.00025 -3.00656 D2 -0.85342 0.00001 0.00026 0.00004 0.00030 -0.85312 D3 1.21119 0.00001 0.00022 0.00005 0.00028 1.21146 D4 0.85151 -0.00001 -0.00025 -0.00000 -0.00026 0.85125 D5 3.00490 -0.00001 -0.00019 -0.00002 -0.00021 3.00469 D6 -1.21368 -0.00001 -0.00022 -0.00001 -0.00023 -1.21391 D7 -1.07791 -0.00000 -0.00003 0.00002 -0.00001 -1.07792 D8 1.07548 0.00000 0.00003 0.00001 0.00004 1.07552 D9 3.14009 -0.00000 0.00000 0.00002 0.00002 3.14011 D10 3.00622 -0.00001 -0.00019 -0.00010 -0.00029 3.00593 D11 -1.21193 -0.00001 -0.00022 -0.00010 -0.00032 -1.21226 D12 0.85290 -0.00001 -0.00026 -0.00009 -0.00035 0.85255 D13 -0.85207 0.00001 0.00026 -0.00004 0.00021 -0.85185 D14 1.21296 0.00001 0.00022 -0.00004 0.00018 1.21314 D15 -3.00539 0.00001 0.00019 -0.00003 0.00016 -3.00523 D16 1.07711 0.00000 0.00003 -0.00007 -0.00004 1.07708 D17 -3.14104 -0.00000 -0.00000 -0.00007 -0.00007 -3.14111 D18 -1.07621 -0.00000 -0.00003 -0.00006 -0.00009 -1.07630 D19 -3.00595 0.00001 0.00019 0.00003 0.00022 -3.00573 D20 -0.85284 0.00001 0.00026 0.00003 0.00029 -0.85256 D21 1.21208 0.00001 0.00023 0.00002 0.00024 1.21233 D22 0.85257 -0.00001 -0.00025 -0.00003 -0.00029 0.85228 D23 3.00568 -0.00001 -0.00019 -0.00004 -0.00023 3.00546 D24 -1.21258 -0.00001 -0.00022 -0.00005 -0.00027 -1.21285 D25 -1.07647 -0.00000 -0.00003 0.00000 -0.00003 -1.07650 D26 1.07664 0.00000 0.00004 -0.00000 0.00003 1.07667 D27 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-2.057993D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5071 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5072 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5072 -DE/DX = 0.0 ! ! R4 R(1,14) 2.196 -DE/DX = -0.0239 ! ! R5 R(2,3) 1.0922 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0922 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0999 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0922 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0999 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0922 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0922 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0922 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.4379 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.4704 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.4979 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.4657 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.4782 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.4918 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8336 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8248 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.395 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6243 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0069 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9837 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8317 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.4154 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8182 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9899 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.6263 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9867 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8194 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8245 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.4203 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.6205 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9986 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9858 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.2775 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -48.8975 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 69.3958 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 48.788 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 172.168 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -69.5387 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.7595 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.6204 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9138 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 172.2437 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.4387 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 48.8674 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -48.8199 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 69.4978 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.1962 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.7141 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9683 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.6622 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -172.2285 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -48.8642 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.4473 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 48.8486 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 172.2129 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -69.4756 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.6773 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.687 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9985 -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 -0.059267 -0.106618 0.036367 2 6 0 -0.006686 -0.011781 1.539567 3 1 0 1.020651 -0.003200 1.910373 4 1 0 -0.537684 0.867976 1.909769 5 1 0 -0.506344 -0.904745 1.943051 6 6 0 -1.426787 0.058050 -0.575412 7 1 0 -1.380036 0.115482 -1.665132 8 1 0 -2.016640 -0.830707 -0.307093 9 1 0 -1.943694 0.936808 -0.183534 10 6 0 0.799249 -1.183576 -0.575697 11 1 0 0.823549 -1.113064 -1.665393 12 1 0 1.818577 -1.161938 -0.183919 13 1 0 0.352891 -2.152535 -0.307683 14 17 0 0.978520 1.754780 -0.599535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507106 0.000000 3 H 2.165368 1.092242 0.000000 4 H 2.165260 1.092237 1.785317 0.000000 5 H 2.114787 1.099928 1.773574 1.773310 0.000000 6 C 1.507149 2.548470 3.488958 2.760907 2.849007 7 H 2.165377 3.488895 4.308320 3.749096 3.850089 8 H 2.115084 2.849687 3.850593 3.160272 2.711019 9 H 2.165215 2.760598 3.749054 2.522602 3.159059 10 C 1.507153 2.548917 2.760951 3.489097 2.850686 11 H 2.165245 3.489110 3.749233 4.308046 3.851348 12 H 2.165300 2.761313 2.522977 3.749139 3.161550 13 H 2.115188 2.850343 3.159954 3.851454 2.713128 14 Cl 2.224000 2.943998 3.064621 3.062988 3.967698 6 7 8 9 10 6 C 0.000000 7 H 1.092234 0.000000 8 H 1.099914 1.773361 0.000000 9 H 1.092234 1.785334 1.773329 0.000000 10 C 2.548896 2.761106 2.850596 3.489062 0.000000 11 H 2.761083 2.522918 3.160914 3.749068 1.092246 12 H 3.489129 3.749256 3.851464 4.308064 1.092240 13 H 2.850547 3.160634 2.713284 3.851461 1.099976 14 Cl 2.943633 3.063589 3.967524 3.062918 2.943916 11 12 13 14 11 H 0.000000 12 H 1.785283 0.000000 13 H 1.773526 1.773368 0.000000 14 Cl 3.063430 3.063605 3.967833 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): 4.4447922 2.5541675 2.5538382 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 229.4252816161 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.059267 -0.106618 0.036367 2 C 2 1.9255 1.100 -0.006686 -0.011781 1.539567 3 H 3 1.4430 1.100 1.020651 -0.003200 1.910373 4 H 4 1.4430 1.100 -0.537684 0.867976 1.909769 5 H 5 1.4430 1.100 -0.506344 -0.904745 1.943051 6 C 6 1.9255 1.100 -1.426787 0.058050 -0.575412 7 H 7 1.4430 1.100 -1.380036 0.115482 -1.665132 8 H 8 1.4430 1.100 -2.016640 -0.830707 -0.307093 9 H 9 1.4430 1.100 -1.943694 0.936808 -0.183534 10 C 10 1.9255 1.100 0.799249 -1.183576 -0.575697 11 H 11 1.4430 1.100 0.823549 -1.113064 -1.665393 12 H 12 1.4430 1.100 1.818577 -1.161938 -0.183919 13 H 13 1.4430 1.100 0.352891 -2.152535 -0.307683 14 Cl 14 1.9735 1.100 0.978520 1.754780 -0.599535 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006540 0.011738 -0.004015 Rot= 1.000000 0.000002 -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= 3803628. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 782 106. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 882 598. Error on total polarization charges = 0.00907 SCF Done: E(RB3LYP) = -618.052325457 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 0.009943066 0.017829983 -0.006091470 2 6 0.000642668 0.001151744 -0.000612549 3 1 -0.000015420 -0.000036027 0.000026529 4 1 -0.000024955 -0.000030265 0.000025983 5 1 -0.000040149 -0.000061776 -0.000220181 6 6 0.000848738 0.001147094 -0.000312916 7 1 -0.000035334 -0.000045599 0.000001472 8 1 0.000186967 -0.000080123 0.000120508 9 1 -0.000037779 -0.000036353 0.000009800 10 6 0.000524636 0.001312369 -0.000308116 11 1 -0.000019607 -0.000058494 0.000005376 12 1 -0.000011385 -0.000055469 0.000012409 13 1 -0.000170389 0.000113180 0.000125170 14 17 -0.011791056 -0.021150264 0.007217985 ------------------------------------------------------------------- Cartesian Forces: Max 0.021150264 RMS 0.005115028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025267804 RMS 0.003167565 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 --- 0.00368 0.00418 0.00420 0.03079 0.04993 Eigenvalues --- 0.05369 0.05376 0.05949 0.05954 0.05956 Eigenvalues --- 0.07675 0.07696 0.15753 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16034 Eigenvalues --- 0.16804 0.20408 0.20462 0.28949 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.18091352D-05 EMin= 3.68086752D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00393770 RMS(Int)= 0.00002201 Iteration 2 RMS(Cart)= 0.00003026 RMS(Int)= 0.00001557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001557 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 2.84802 -0.00069 0.00000 -0.00293 -0.00293 2.84509 R2 2.84810 -0.00069 0.00000 -0.00293 -0.00293 2.84517 R3 2.84811 -0.00069 0.00000 -0.00293 -0.00293 2.84517 R4 4.20275 -0.02527 0.00000 0.00000 0.00000 4.20275 R5 2.06404 -0.00001 0.00000 -0.00023 -0.00023 2.06381 R6 2.06403 -0.00001 0.00000 -0.00023 -0.00023 2.06380 R7 2.07856 -0.00001 0.00000 0.00051 0.00051 2.07908 R8 2.06402 -0.00001 0.00000 -0.00023 -0.00023 2.06379 R9 2.07854 -0.00001 0.00000 0.00049 0.00049 2.07903 R10 2.06402 -0.00001 0.00000 -0.00023 -0.00023 2.06379 R11 2.06404 -0.00001 0.00000 -0.00023 -0.00023 2.06381 R12 2.06403 -0.00001 0.00000 -0.00023 -0.00023 2.06380 R13 2.07865 -0.00000 0.00000 0.00051 0.00051 2.07916 A1 2.01490 0.00013 0.00000 0.00431 0.00424 2.01914 A2 2.01545 0.00013 0.00000 0.00435 0.00428 2.01973 A3 1.78876 -0.00019 0.00000 -0.00616 -0.00614 1.78262 A4 2.01538 0.00013 0.00000 0.00430 0.00423 2.01961 A5 1.78840 -0.00019 0.00000 -0.00621 -0.00619 1.78222 A6 1.78865 -0.00019 0.00000 -0.00612 -0.00610 1.78255 A7 1.95187 0.00010 0.00000 0.00067 0.00067 1.95255 A8 1.95173 0.00010 0.00000 0.00066 0.00066 1.95239 A9 1.87438 -0.00039 0.00000 -0.00195 -0.00195 1.87243 A10 1.91333 -0.00002 0.00000 0.00126 0.00126 1.91458 A11 1.88506 0.00010 0.00000 -0.00039 -0.00039 1.88467 A12 1.88465 0.00010 0.00000 -0.00041 -0.00041 1.88424 A13 1.95184 0.00010 0.00000 0.00070 0.00070 1.95254 A14 1.87474 -0.00039 0.00000 -0.00198 -0.00198 1.87276 A15 1.95161 0.00010 0.00000 0.00069 0.00069 1.95230 A16 1.88475 0.00010 0.00000 -0.00043 -0.00043 1.88432 A17 1.91337 -0.00002 0.00000 0.00128 0.00128 1.91465 A18 1.88470 0.00010 0.00000 -0.00042 -0.00042 1.88429 A19 1.95164 0.00010 0.00000 0.00067 0.00067 1.95231 A20 1.95172 0.00010 0.00000 0.00069 0.00069 1.95242 A21 1.87481 -0.00039 0.00000 -0.00199 -0.00199 1.87282 A22 1.91327 -0.00002 0.00000 0.00126 0.00125 1.91452 A23 1.88492 0.00010 0.00000 -0.00040 -0.00040 1.88452 A24 1.88468 0.00010 0.00000 -0.00039 -0.00039 1.88429 D1 -3.00656 0.00022 0.00000 0.00789 0.00790 -2.99866 D2 -0.85312 0.00035 0.00000 0.01053 0.01054 -0.84258 D3 1.21146 0.00028 0.00000 0.00919 0.00920 1.22066 D4 0.85125 -0.00034 0.00000 -0.01038 -0.01038 0.84087 D5 3.00469 -0.00022 0.00000 -0.00774 -0.00774 2.99695 D6 -1.21391 -0.00028 0.00000 -0.00907 -0.00908 -1.22299 D7 -1.07792 -0.00006 0.00000 -0.00130 -0.00130 -1.07921 D8 1.07552 0.00006 0.00000 0.00134 0.00134 1.07686 D9 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D10 3.00593 -0.00022 0.00000 -0.00784 -0.00785 2.99808 D11 -1.21226 -0.00028 0.00000 -0.00920 -0.00921 -1.22146 D12 0.85255 -0.00035 0.00000 -0.01055 -0.01056 0.84199 D13 -0.85185 0.00034 0.00000 0.01045 0.01045 -0.84140 D14 1.21314 0.00028 0.00000 0.00908 0.00909 1.22224 D15 -3.00523 0.00022 0.00000 0.00774 0.00774 -2.99749 D16 1.07708 0.00006 0.00000 0.00132 0.00132 1.07840 D17 -3.14111 0.00000 0.00000 -0.00004 -0.00004 -3.14115 D18 -1.07630 -0.00006 0.00000 -0.00139 -0.00139 -1.07769 D19 -3.00573 0.00022 0.00000 0.00773 0.00774 -2.99799 D20 -0.85256 0.00034 0.00000 0.01039 0.01040 -0.84216 D21 1.21233 0.00028 0.00000 0.00907 0.00908 1.22141 D22 0.85228 -0.00035 0.00000 -0.01054 -0.01055 0.84173 D23 3.00546 -0.00022 0.00000 -0.00789 -0.00789 2.99756 D24 -1.21285 -0.00029 0.00000 -0.00920 -0.00921 -1.22206 D25 -1.07650 -0.00006 0.00000 -0.00137 -0.00137 -1.07787 D26 1.07667 0.00006 0.00000 0.00129 0.00129 1.07797 D27 3.14156 -0.00000 0.00000 -0.00003 -0.00003 3.14153 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.013836 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-3.095814D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063323 -0.113940 0.038875 2 6 0 -0.006332 -0.011143 1.539836 3 1 0 1.021722 -0.001812 1.908270 4 1 0 -0.537177 0.869567 1.907623 5 1 0 -0.505260 -0.902860 1.947699 6 6 0 -1.426836 0.058729 -0.575817 7 1 0 -1.377592 0.116791 -1.665271 8 1 0 -2.020408 -0.828564 -0.309796 9 1 0 -1.941458 0.938315 -0.183137 10 6 0 0.799848 -1.183322 -0.576098 11 1 0 0.823277 -1.110397 -1.665532 12 1 0 1.818724 -1.159260 -0.183627 13 1 0 0.356703 -2.154662 -0.310271 14 17 0 0.974411 1.747488 -0.597026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505556 0.000000 3 H 2.164378 1.092120 0.000000 4 H 2.164265 1.092115 1.785908 0.000000 5 H 2.112182 1.100200 1.773448 1.773167 0.000000 6 C 1.505600 2.549255 3.488523 2.759788 2.853434 7 H 2.164407 3.488472 4.305923 3.746805 3.854115 8 H 2.112449 2.854087 3.854593 3.162367 2.719829 9 H 2.164238 2.759497 3.746767 2.519526 3.161179 10 C 1.505601 2.549726 2.759942 3.488676 2.855086 11 H 2.164252 3.488694 3.747052 4.305639 3.855323 12 H 2.164324 2.760312 2.520106 3.746964 3.163731 13 H 2.112551 2.854708 3.162110 3.855391 2.721841 14 Cl 2.224000 2.936123 3.055944 3.054326 3.960984 6 7 8 9 10 6 C 0.000000 7 H 1.092111 0.000000 8 H 1.100174 1.773195 0.000000 9 H 1.092111 1.785937 1.773172 0.000000 10 C 2.549669 2.760043 2.854928 3.488628 0.000000 11 H 2.759954 2.519884 3.162909 3.746796 1.092123 12 H 3.488691 3.747000 3.855413 4.305670 1.092117 13 H 2.854930 3.162800 2.721983 3.855414 1.100246 14 Cl 2.935702 3.054872 3.960743 3.054236 2.936079 11 12 13 14 11 H 0.000000 12 H 1.785873 0.000000 13 H 1.773391 1.773237 0.000000 14 Cl 3.054841 3.054987 3.961132 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): 4.4423602 2.5651085 2.5647712 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 229.6669752389 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.063323 -0.113940 0.038875 2 C 2 1.9255 1.100 -0.006332 -0.011143 1.539836 3 H 3 1.4430 1.100 1.021722 -0.001812 1.908270 4 H 4 1.4430 1.100 -0.537177 0.869567 1.907623 5 H 5 1.4430 1.100 -0.505260 -0.902860 1.947699 6 C 6 1.9255 1.100 -1.426836 0.058729 -0.575817 7 H 7 1.4430 1.100 -1.377592 0.116791 -1.665271 8 H 8 1.4430 1.100 -2.020408 -0.828564 -0.309796 9 H 9 1.4430 1.100 -1.941458 0.938315 -0.183137 10 C 10 1.9255 1.100 0.799848 -1.183322 -0.576098 11 H 11 1.4430 1.100 0.823277 -1.110397 -1.665532 12 H 12 1.4430 1.100 1.818724 -1.159260 -0.183627 13 H 13 1.4430 1.100 0.356703 -2.154662 -0.310271 14 Cl 14 1.9735 1.100 0.974411 1.747488 -0.597026 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003075 -0.005500 0.001887 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= 3803628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1099. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 808 109. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 751 78. Error on total polarization charges = 0.00906 SCF Done: E(RB3LYP) = -618.052357029 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.011210925 0.020111248 -0.006872599 2 6 0.000016487 0.000032282 -0.000002375 3 1 0.000001466 0.000003188 -0.000000240 4 1 0.000001856 0.000005875 -0.000002143 5 1 -0.000000677 0.000005856 -0.000000272 6 6 0.000010069 0.000029616 -0.000012802 7 1 -0.000000595 -0.000004367 -0.000001710 8 1 0.000001028 0.000001067 0.000002930 9 1 0.000000246 0.000001453 -0.000002651 10 6 0.000017303 0.000018252 -0.000009530 11 1 -0.000002033 -0.000009166 0.000001641 12 1 -0.000001483 -0.000006286 0.000002609 13 1 -0.000004499 0.000000023 0.000008448 14 17 -0.011250092 -0.020189042 0.006888694 ------------------------------------------------------------------- Cartesian Forces: Max 0.020189042 RMS 0.005253116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024116716 RMS 0.003014593 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= -3.16D-05 DEPred=-3.10D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 5.0454D-01 1.2557D-01 Trust test= 1.02D+00 RLast= 4.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.03000 0.04989 Eigenvalues --- 0.05359 0.05365 0.05961 0.05966 0.05968 Eigenvalues --- 0.07721 0.07743 0.15743 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16035 Eigenvalues --- 0.16791 0.20574 0.20629 0.28978 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68099865D-03 Quartic linear search produced a step of 0.02429. Iteration 1 RMS(Cart)= 0.00013439 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 2.84509 0.00000 -0.00007 0.00006 -0.00001 2.84508 R2 2.84517 -0.00000 -0.00007 0.00005 -0.00002 2.84515 R3 2.84517 -0.00000 -0.00007 0.00006 -0.00002 2.84516 R4 4.20275 -0.02412 0.00000 0.00000 0.00000 4.20275 R5 2.06381 0.00000 -0.00001 0.00000 -0.00000 2.06380 R6 2.06380 0.00000 -0.00001 0.00000 -0.00000 2.06379 R7 2.07908 -0.00000 0.00001 -0.00000 0.00001 2.07909 R8 2.06379 0.00000 -0.00001 0.00000 -0.00000 2.06379 R9 2.07903 -0.00000 0.00001 -0.00000 0.00001 2.07904 R10 2.06379 0.00000 -0.00001 0.00000 -0.00000 2.06379 R11 2.06381 0.00000 -0.00001 0.00000 -0.00000 2.06381 R12 2.06380 0.00000 -0.00001 0.00000 -0.00000 2.06380 R13 2.07916 -0.00000 0.00001 -0.00000 0.00001 2.07917 A1 2.01914 0.00001 0.00010 0.00002 0.00012 2.01927 A2 2.01973 0.00000 0.00010 0.00000 0.00010 2.01983 A3 1.78262 -0.00001 -0.00015 -0.00002 -0.00017 1.78245 A4 2.01961 0.00000 0.00010 0.00002 0.00012 2.01973 A5 1.78222 -0.00001 -0.00015 -0.00003 -0.00018 1.78204 A6 1.78255 -0.00000 -0.00015 -0.00001 -0.00016 1.78239 A7 1.95255 0.00000 0.00002 -0.00001 0.00001 1.95255 A8 1.95239 0.00000 0.00002 0.00000 0.00002 1.95241 A9 1.87243 -0.00000 -0.00005 0.00003 -0.00001 1.87242 A10 1.91458 -0.00000 0.00003 -0.00001 0.00002 1.91460 A11 1.88467 0.00000 -0.00001 -0.00001 -0.00002 1.88465 A12 1.88424 0.00000 -0.00001 -0.00001 -0.00002 1.88423 A13 1.95254 0.00000 0.00002 -0.00001 0.00001 1.95255 A14 1.87276 -0.00000 -0.00005 0.00004 -0.00001 1.87275 A15 1.95230 0.00000 0.00002 -0.00000 0.00001 1.95232 A16 1.88432 0.00000 -0.00001 -0.00001 -0.00002 1.88430 A17 1.91465 -0.00000 0.00003 -0.00001 0.00002 1.91467 A18 1.88429 0.00000 -0.00001 -0.00001 -0.00002 1.88427 A19 1.95231 0.00000 0.00002 0.00000 0.00002 1.95233 A20 1.95242 0.00000 0.00002 -0.00000 0.00001 1.95243 A21 1.87282 -0.00001 -0.00005 0.00002 -0.00002 1.87280 A22 1.91452 -0.00000 0.00003 -0.00001 0.00002 1.91454 A23 1.88452 0.00000 -0.00001 -0.00000 -0.00001 1.88451 A24 1.88429 0.00000 -0.00001 -0.00002 -0.00003 1.88426 D1 -2.99866 0.00001 0.00019 0.00006 0.00026 -2.99841 D2 -0.84258 0.00001 0.00026 0.00004 0.00030 -0.84228 D3 1.22066 0.00001 0.00022 0.00006 0.00028 1.22095 D4 0.84087 -0.00001 -0.00025 0.00000 -0.00025 0.84062 D5 2.99695 -0.00001 -0.00019 -0.00002 -0.00021 2.99674 D6 -1.22299 -0.00001 -0.00022 -0.00000 -0.00023 -1.22322 D7 -1.07921 -0.00000 -0.00003 0.00003 -0.00000 -1.07922 D8 1.07686 0.00000 0.00003 0.00001 0.00004 1.07691 D9 3.14011 0.00000 0.00000 0.00002 0.00002 3.14014 D10 2.99808 -0.00001 -0.00019 -0.00012 -0.00031 2.99778 D11 -1.22146 -0.00001 -0.00022 -0.00011 -0.00033 -1.22180 D12 0.84199 -0.00001 -0.00026 -0.00010 -0.00036 0.84164 D13 -0.84140 0.00001 0.00025 -0.00006 0.00019 -0.84121 D14 1.22224 0.00001 0.00022 -0.00005 0.00017 1.22240 D15 -2.99749 0.00001 0.00019 -0.00004 0.00015 -2.99734 D16 1.07840 0.00000 0.00003 -0.00009 -0.00005 1.07834 D17 -3.14115 -0.00000 -0.00000 -0.00008 -0.00008 -3.14123 D18 -1.07769 -0.00000 -0.00003 -0.00007 -0.00010 -1.07780 D19 -2.99799 0.00001 0.00019 -0.00002 0.00017 -2.99782 D20 -0.84216 0.00001 0.00025 -0.00003 0.00022 -0.84193 D21 1.22141 0.00001 0.00022 -0.00004 0.00019 1.22159 D22 0.84173 -0.00001 -0.00026 -0.00008 -0.00034 0.84139 D23 2.99756 -0.00001 -0.00019 -0.00009 -0.00028 2.99728 D24 -1.22206 -0.00001 -0.00022 -0.00010 -0.00032 -1.22238 D25 -1.07787 -0.00000 -0.00003 -0.00005 -0.00008 -1.07795 D26 1.07797 0.00000 0.00003 -0.00006 -0.00003 1.07794 D27 3.14153 -0.00000 -0.00000 -0.00007 -0.00007 3.14146 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.985025D-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) 2.224 -DE/DX = -0.0241 ! ! R5 R(2,3) 1.0921 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0921 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1002 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0921 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1002 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0921 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0921 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0921 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.6883 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.722 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.1367 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.7152 -DE/DX = 0.0 ! ! A5 A(6,1,14) 102.1135 -DE/DX = 0.0 ! ! A6 A(10,1,14) 102.1329 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.8726 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.8637 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.2823 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.6976 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9838 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9592 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.8723 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.3013 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8586 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9638 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7012 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9617 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.8589 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.8652 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.305 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.694 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9751 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9618 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.8106 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -48.2766 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 69.9389 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 48.1783 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 171.7124 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -70.0722 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.8344 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.6997 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9151 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 171.7775 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -69.9848 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 48.2427 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -48.2088 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 70.029 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.7436 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.7875 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9747 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.7473 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.7723 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -48.2521 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.9815 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 48.2276 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 171.7478 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -70.0186 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.7573 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.7629 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9965 -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 -0.064372 -0.115814 0.039513 2 6 0 -0.007253 -0.012799 1.540448 3 1 0 1.020829 -0.003418 1.908800 4 1 0 -0.538094 0.867939 1.908171 5 1 0 -0.506134 -0.904475 1.948473 6 6 0 -1.427800 0.057089 -0.575279 7 1 0 -1.378461 0.115256 -1.664722 8 1 0 -2.021492 -0.830178 -0.309417 9 1 0 -1.942378 0.936669 -0.182530 10 6 0 0.798942 -1.185022 -0.575541 11 1 0 0.822317 -1.112069 -1.664973 12 1 0 1.817820 -1.160851 -0.183089 13 1 0 0.355943 -2.156438 -0.309729 14 17 0 0.986432 1.769045 -0.604396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505549 0.000000 3 H 2.164376 1.092119 0.000000 4 H 2.164269 1.092113 1.785918 0.000000 5 H 2.112171 1.100206 1.773441 1.773160 0.000000 6 C 1.505591 2.549341 3.488566 2.759815 2.853665 7 H 2.164403 3.488513 4.305895 3.746774 3.854347 8 H 2.112436 2.854343 3.854833 3.162557 2.720276 9 H 2.164239 2.759501 3.746734 2.519477 3.161294 10 C 1.505592 2.549797 2.759958 3.488715 2.855271 11 H 2.164258 3.488739 3.747047 4.305636 3.855498 12 H 2.164325 2.760343 2.520089 3.746957 3.163866 13 H 2.112530 2.854865 3.162189 3.855546 2.722144 14 Cl 2.252000 2.960191 3.075543 3.073949 3.986553 6 7 8 9 10 6 C 0.000000 7 H 1.092110 0.000000 8 H 1.100180 1.773185 0.000000 9 H 1.092109 1.785949 1.773163 0.000000 10 C 2.549749 2.760095 2.855098 3.488676 0.000000 11 H 2.759962 2.519871 3.162949 3.746799 1.092122 12 H 3.488731 3.746985 3.855596 4.305656 1.092115 13 H 2.855164 3.163030 2.722346 3.855615 1.100251 14 Cl 2.959757 3.074415 3.986299 3.073881 2.960152 11 12 13 14 11 H 0.000000 12 H 1.785884 0.000000 13 H 1.773386 1.773222 0.000000 14 Cl 3.074504 3.074573 3.986699 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): 4.4421002 2.5263597 2.5260409 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 228.7591885495 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.064372 -0.115814 0.039513 2 C 2 1.9255 1.100 -0.007253 -0.012799 1.540448 3 H 3 1.4430 1.100 1.020829 -0.003418 1.908800 4 H 4 1.4430 1.100 -0.538094 0.867939 1.908171 5 H 5 1.4430 1.100 -0.506134 -0.904475 1.948473 6 C 6 1.9255 1.100 -1.427800 0.057089 -0.575279 7 H 7 1.4430 1.100 -1.378461 0.115256 -1.664722 8 H 8 1.4430 1.100 -2.021492 -0.830178 -0.309417 9 H 9 1.4430 1.100 -1.942378 0.936669 -0.182530 10 C 10 1.9255 1.100 0.798942 -1.185022 -0.575541 11 H 11 1.4430 1.100 0.822317 -1.112069 -1.664973 12 H 12 1.4430 1.100 1.817820 -1.160851 -0.183089 13 H 13 1.4430 1.100 0.355943 -2.156438 -0.309729 14 Cl 14 1.9735 1.100 0.986432 1.769045 -0.604396 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006542 0.011739 -0.004013 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= 3830700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 1.34D-15 for 678 509. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 711 224. Error on total polarization charges = 0.00908 SCF Done: E(RB3LYP) = -618.051050384 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 0.009986701 0.017911097 -0.006120360 2 6 0.000624466 0.001119909 -0.000609949 3 1 -0.000014108 -0.000038624 0.000027372 4 1 -0.000026723 -0.000027849 0.000025351 5 1 -0.000041370 -0.000062059 -0.000213429 6 6 0.000840186 0.001116752 -0.000300640 7 1 -0.000032393 -0.000043162 -0.000000822 8 1 0.000180673 -0.000077611 0.000115885 9 1 -0.000036799 -0.000032799 0.000010316 10 6 0.000502916 0.001286751 -0.000293733 11 1 -0.000020153 -0.000057583 0.000003334 12 1 -0.000009997 -0.000055107 0.000014952 13 1 -0.000167110 0.000108187 0.000121356 14 17 -0.011786292 -0.021147901 0.007220367 ------------------------------------------------------------------- Cartesian Forces: Max 0.021147901 RMS 0.005123507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025264284 RMS 0.003166661 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 --- 0.00368 0.00418 0.00420 0.03000 0.04989 Eigenvalues --- 0.05359 0.05365 0.05961 0.05966 0.05968 Eigenvalues --- 0.07723 0.07744 0.15742 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16035 Eigenvalues --- 0.16791 0.20579 0.20633 0.28978 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.95771359D-05 EMin= 3.68100256D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00389606 RMS(Int)= 0.00002146 Iteration 2 RMS(Cart)= 0.00002943 RMS(Int)= 0.00001518 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001518 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 2.84508 -0.00068 0.00000 -0.00286 -0.00286 2.84221 R2 2.84515 -0.00068 0.00000 -0.00287 -0.00287 2.84229 R3 2.84516 -0.00067 0.00000 -0.00287 -0.00287 2.84229 R4 4.25566 -0.02526 0.00000 0.00000 0.00000 4.25566 R5 2.06380 -0.00000 0.00000 -0.00022 -0.00022 2.06359 R6 2.06379 -0.00000 0.00000 -0.00022 -0.00022 2.06357 R7 2.07909 -0.00001 0.00000 0.00051 0.00051 2.07960 R8 2.06379 -0.00000 0.00000 -0.00022 -0.00022 2.06356 R9 2.07904 -0.00001 0.00000 0.00049 0.00049 2.07953 R10 2.06379 -0.00001 0.00000 -0.00022 -0.00022 2.06356 R11 2.06381 -0.00000 0.00000 -0.00022 -0.00022 2.06359 R12 2.06380 -0.00000 0.00000 -0.00022 -0.00022 2.06358 R13 2.07917 -0.00000 0.00000 0.00051 0.00051 2.07968 A1 2.01927 0.00013 0.00000 0.00416 0.00410 2.02337 A2 2.01983 0.00013 0.00000 0.00418 0.00411 2.02395 A3 1.78245 -0.00019 0.00000 -0.00610 -0.00608 1.77637 A4 2.01973 0.00013 0.00000 0.00415 0.00408 2.02381 A5 1.78204 -0.00019 0.00000 -0.00614 -0.00612 1.77592 A6 1.78239 -0.00018 0.00000 -0.00604 -0.00602 1.77637 A7 1.95255 0.00009 0.00000 0.00065 0.00065 1.95320 A8 1.95241 0.00009 0.00000 0.00065 0.00064 1.95305 A9 1.87242 -0.00037 0.00000 -0.00189 -0.00189 1.87053 A10 1.91460 -0.00002 0.00000 0.00125 0.00125 1.91585 A11 1.88465 0.00010 0.00000 -0.00040 -0.00040 1.88426 A12 1.88423 0.00010 0.00000 -0.00041 -0.00041 1.88381 A13 1.95255 0.00010 0.00000 0.00068 0.00068 1.95323 A14 1.87275 -0.00038 0.00000 -0.00193 -0.00193 1.87082 A15 1.95232 0.00010 0.00000 0.00068 0.00068 1.95299 A16 1.88430 0.00010 0.00000 -0.00044 -0.00044 1.88386 A17 1.91467 -0.00002 0.00000 0.00128 0.00127 1.91595 A18 1.88427 0.00010 0.00000 -0.00043 -0.00043 1.88384 A19 1.95233 0.00009 0.00000 0.00066 0.00066 1.95299 A20 1.95243 0.00010 0.00000 0.00068 0.00067 1.95310 A21 1.87280 -0.00037 0.00000 -0.00194 -0.00194 1.87086 A22 1.91454 -0.00002 0.00000 0.00126 0.00125 1.91580 A23 1.88451 0.00010 0.00000 -0.00040 -0.00040 1.88410 A24 1.88426 0.00010 0.00000 -0.00041 -0.00041 1.88386 D1 -2.99841 0.00022 0.00000 0.00786 0.00787 -2.99054 D2 -0.84228 0.00034 0.00000 0.01047 0.01048 -0.83181 D3 1.22095 0.00028 0.00000 0.00915 0.00916 1.23011 D4 0.84062 -0.00033 0.00000 -0.01036 -0.01036 0.83026 D5 2.99674 -0.00021 0.00000 -0.00775 -0.00775 2.98899 D6 -1.22322 -0.00027 0.00000 -0.00906 -0.00907 -1.23228 D7 -1.07922 -0.00006 0.00000 -0.00130 -0.00130 -1.08052 D8 1.07691 0.00006 0.00000 0.00130 0.00131 1.07821 D9 3.14014 -0.00000 0.00000 -0.00001 -0.00001 3.14013 D10 2.99778 -0.00022 0.00000 -0.00791 -0.00792 2.98985 D11 -1.22180 -0.00028 0.00000 -0.00927 -0.00927 -1.23107 D12 0.84164 -0.00034 0.00000 -0.01060 -0.01061 0.83103 D13 -0.84121 0.00033 0.00000 0.01031 0.01032 -0.83089 D14 1.22240 0.00027 0.00000 0.00896 0.00897 1.23137 D15 -2.99734 0.00021 0.00000 0.00763 0.00763 -2.98971 D16 1.07834 0.00006 0.00000 0.00123 0.00123 1.07957 D17 -3.14123 0.00000 0.00000 -0.00012 -0.00012 -3.14136 D18 -1.07780 -0.00006 0.00000 -0.00146 -0.00146 -1.07925 D19 -2.99782 0.00021 0.00000 0.00760 0.00761 -2.99022 D20 -0.84193 0.00033 0.00000 0.01025 0.01025 -0.83168 D21 1.22159 0.00027 0.00000 0.00893 0.00893 1.23053 D22 0.84139 -0.00034 0.00000 -0.01063 -0.01064 0.83075 D23 2.99728 -0.00022 0.00000 -0.00798 -0.00799 2.98929 D24 -1.22238 -0.00028 0.00000 -0.00930 -0.00931 -1.23169 D25 -1.07795 -0.00006 0.00000 -0.00149 -0.00149 -1.07944 D26 1.07794 0.00006 0.00000 0.00116 0.00116 1.07910 D27 3.14146 -0.00000 0.00000 -0.00016 -0.00016 3.14130 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.013670 0.001800 NO RMS Displacement 0.003891 0.001200 NO Predicted change in Energy=-2.983959D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068385 -0.123048 0.041987 2 6 0 -0.006912 -0.012185 1.540669 3 1 0 1.021881 -0.002097 1.906663 4 1 0 -0.537586 0.869506 1.905997 5 1 0 -0.505072 -0.902590 1.953058 6 6 0 -1.427811 0.057758 -0.575673 7 1 0 -1.375979 0.116625 -1.664844 8 1 0 -2.025175 -0.828075 -0.312191 9 1 0 -1.940165 0.938100 -0.182057 10 6 0 0.799495 -1.184757 -0.575907 11 1 0 0.821916 -1.109507 -1.665086 12 1 0 1.817945 -1.158120 -0.182831 13 1 0 0.359767 -2.158524 -0.312168 14 17 0 0.982379 1.761845 -0.601889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504033 0.000000 3 H 2.163406 1.092003 0.000000 4 H 2.163295 1.091997 1.786513 0.000000 5 H 2.109638 1.100477 1.773309 1.773019 0.000000 6 C 1.504073 2.550048 3.488061 2.758645 2.858005 7 H 2.163450 3.488014 4.303427 3.744414 3.858301 8 H 2.109866 2.858697 3.858770 3.164658 2.729032 9 H 2.163283 2.758314 3.744388 2.516328 3.163282 10 C 1.504072 2.550512 2.758857 3.488213 2.859576 11 H 2.163292 3.488257 3.744827 4.303181 3.859362 12 H 2.163367 2.759298 2.517160 3.744729 3.166027 13 H 2.109953 2.859061 3.164140 3.859335 2.730671 14 Cl 2.252000 2.952361 3.066902 3.065299 3.979885 6 7 8 9 10 6 C 0.000000 7 H 1.091991 0.000000 8 H 1.100439 1.773016 0.000000 9 H 1.091990 1.786556 1.773002 0.000000 10 C 2.550439 2.758997 2.859288 3.488177 0.000000 11 H 2.758732 2.516772 3.164721 3.744484 1.092005 12 H 3.488211 3.744661 3.859435 4.303201 1.091997 13 H 2.859507 3.165257 2.730942 3.859495 1.100519 14 Cl 2.951884 3.065693 3.979572 3.065303 2.952386 11 12 13 14 11 H 0.000000 12 H 1.786481 0.000000 13 H 1.773248 1.773082 0.000000 14 Cl 3.066072 3.065938 3.980060 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): 4.4399240 2.5370303 2.5367118 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 228.9977557633 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.068385 -0.123048 0.041987 2 C 2 1.9255 1.100 -0.006912 -0.012185 1.540669 3 H 3 1.4430 1.100 1.021881 -0.002097 1.906663 4 H 4 1.4430 1.100 -0.537586 0.869506 1.905997 5 H 5 1.4430 1.100 -0.505072 -0.902590 1.953058 6 C 6 1.9255 1.100 -1.427811 0.057758 -0.575673 7 H 7 1.4430 1.100 -1.375979 0.116625 -1.664844 8 H 8 1.4430 1.100 -2.025175 -0.828075 -0.312191 9 H 9 1.4430 1.100 -1.940165 0.938100 -0.182057 10 C 10 1.9255 1.100 0.799495 -1.184757 -0.575907 11 H 11 1.4430 1.100 0.821916 -1.109507 -1.665086 12 H 12 1.4430 1.100 1.817945 -1.158120 -0.182831 13 H 13 1.4430 1.100 0.359767 -2.158524 -0.312168 14 Cl 14 1.9735 1.100 0.982379 1.761845 -0.601889 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.003040 -0.005432 0.001873 Rot= 1.000000 -0.000005 0.000003 -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 4.00D-15 for 1109. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 697 236. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1130 995. Error on total polarization charges = 0.00908 SCF Done: E(RB3LYP) = -618.051080809 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 0.011230056 0.020147317 -0.006884082 2 6 0.000014920 0.000030056 -0.000002080 3 1 0.000000142 0.000001030 0.000000887 4 1 0.000001127 0.000004908 -0.000001774 5 1 -0.000002497 0.000005112 -0.000000704 6 6 0.000010486 0.000029432 -0.000013042 7 1 0.000000749 -0.000002811 -0.000002117 8 1 0.000000585 0.000002385 0.000000661 9 1 0.000001445 0.000003282 -0.000003438 10 6 0.000016387 0.000017466 -0.000008976 11 1 -0.000001150 -0.000008519 0.000001934 12 1 -0.000001643 -0.000007048 0.000003374 13 1 -0.000005008 -0.000000318 0.000007389 14 17 -0.011265599 -0.020222292 0.006901967 ------------------------------------------------------------------- Cartesian Forces: Max 0.020222292 RMS 0.005261980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024155576 RMS 0.003019450 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= -3.04D-05 DEPred=-2.98D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 5.0454D-01 1.2496D-01 Trust test= 1.02D+00 RLast= 4.17D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02924 0.04985 Eigenvalues --- 0.05348 0.05355 0.05973 0.05978 0.05980 Eigenvalues --- 0.07768 0.07790 0.15732 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16781 0.20745 0.20800 0.29009 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68108055D-03 Quartic linear search produced a step of 0.02401. Iteration 1 RMS(Cart)= 0.00013228 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 2.84221 0.00000 -0.00007 0.00006 -0.00001 2.84220 R2 2.84229 0.00000 -0.00007 0.00005 -0.00001 2.84227 R3 2.84229 0.00000 -0.00007 0.00006 -0.00001 2.84227 R4 4.25566 -0.02416 0.00000 0.00000 0.00000 4.25566 R5 2.06359 0.00000 -0.00001 0.00000 -0.00000 2.06358 R6 2.06357 0.00000 -0.00001 0.00000 -0.00000 2.06357 R7 2.07960 -0.00000 0.00001 -0.00000 0.00001 2.07961 R8 2.06356 0.00000 -0.00001 0.00000 -0.00000 2.06356 R9 2.07953 -0.00000 0.00001 -0.00000 0.00001 2.07954 R10 2.06356 0.00000 -0.00001 0.00000 -0.00000 2.06356 R11 2.06359 0.00000 -0.00001 0.00000 -0.00000 2.06359 R12 2.06358 0.00000 -0.00001 0.00000 -0.00000 2.06357 R13 2.07968 -0.00000 0.00001 -0.00000 0.00001 2.07969 A1 2.02337 0.00000 0.00010 0.00002 0.00012 2.02348 A2 2.02395 0.00000 0.00010 0.00000 0.00010 2.02405 A3 1.77637 -0.00000 -0.00015 -0.00002 -0.00017 1.77621 A4 2.02381 0.00000 0.00010 0.00002 0.00011 2.02393 A5 1.77592 -0.00001 -0.00015 -0.00002 -0.00017 1.77576 A6 1.77637 -0.00000 -0.00014 -0.00002 -0.00016 1.77621 A7 1.95320 0.00000 0.00002 -0.00001 0.00001 1.95321 A8 1.95305 0.00000 0.00002 -0.00000 0.00002 1.95307 A9 1.87053 -0.00000 -0.00005 0.00004 -0.00001 1.87052 A10 1.91585 -0.00000 0.00003 -0.00001 0.00002 1.91587 A11 1.88426 0.00000 -0.00001 -0.00001 -0.00002 1.88424 A12 1.88381 0.00000 -0.00001 -0.00001 -0.00002 1.88380 A13 1.95323 0.00000 0.00002 -0.00001 0.00001 1.95324 A14 1.87082 -0.00000 -0.00005 0.00004 -0.00001 1.87081 A15 1.95299 0.00000 0.00002 -0.00000 0.00001 1.95300 A16 1.88386 -0.00000 -0.00001 -0.00001 -0.00003 1.88384 A17 1.91595 -0.00000 0.00003 -0.00001 0.00002 1.91597 A18 1.88384 0.00000 -0.00001 -0.00000 -0.00002 1.88383 A19 1.95299 0.00000 0.00002 0.00000 0.00002 1.95301 A20 1.95310 0.00000 0.00002 -0.00000 0.00001 1.95311 A21 1.87086 -0.00000 -0.00005 0.00003 -0.00002 1.87084 A22 1.91580 -0.00000 0.00003 -0.00001 0.00002 1.91582 A23 1.88410 0.00000 -0.00001 -0.00000 -0.00001 1.88409 A24 1.88386 0.00000 -0.00001 -0.00002 -0.00003 1.88383 D1 -2.99054 0.00001 0.00019 0.00005 0.00024 -2.99030 D2 -0.83181 0.00001 0.00025 0.00003 0.00028 -0.83153 D3 1.23011 0.00001 0.00022 0.00004 0.00026 1.23037 D4 0.83026 -0.00001 -0.00025 -0.00002 -0.00027 0.82999 D5 2.98899 -0.00001 -0.00019 -0.00004 -0.00022 2.98876 D6 -1.23228 -0.00001 -0.00022 -0.00002 -0.00024 -1.23252 D7 -1.08052 -0.00000 -0.00003 0.00002 -0.00001 -1.08053 D8 1.07821 0.00000 0.00003 -0.00000 0.00003 1.07824 D9 3.14013 0.00000 -0.00000 0.00001 0.00001 3.14014 D10 2.98985 -0.00001 -0.00019 -0.00008 -0.00027 2.98958 D11 -1.23107 -0.00001 -0.00022 -0.00008 -0.00030 -1.23137 D12 0.83103 -0.00001 -0.00025 -0.00006 -0.00032 0.83071 D13 -0.83089 0.00001 0.00025 -0.00002 0.00023 -0.83066 D14 1.23137 0.00001 0.00022 -0.00002 0.00020 1.23157 D15 -2.98971 0.00001 0.00018 -0.00000 0.00018 -2.98953 D16 1.07957 0.00000 0.00003 -0.00005 -0.00002 1.07955 D17 -3.14136 -0.00000 -0.00000 -0.00005 -0.00005 -3.14141 D18 -1.07925 -0.00000 -0.00004 -0.00003 -0.00007 -1.07932 D19 -2.99022 0.00001 0.00018 -0.00003 0.00015 -2.99007 D20 -0.83168 0.00001 0.00025 -0.00005 0.00020 -0.83148 D21 1.23053 0.00001 0.00021 -0.00005 0.00016 1.23069 D22 0.83075 -0.00001 -0.00026 -0.00010 -0.00036 0.83040 D23 2.98929 -0.00001 -0.00019 -0.00011 -0.00031 2.98898 D24 -1.23169 -0.00001 -0.00022 -0.00012 -0.00034 -1.23203 D25 -1.07944 -0.00000 -0.00004 -0.00007 -0.00011 -1.07955 D26 1.07910 0.00000 0.00003 -0.00008 -0.00006 1.07904 D27 3.14130 -0.00000 -0.00000 -0.00009 -0.00009 3.14121 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.881698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5041 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5041 -DE/DX = 0.0 ! ! R4 R(1,14) 2.252 -DE/DX = -0.0242 ! ! R5 R(2,3) 1.092 -DE/DX = 0.0 ! ! R6 R(2,4) 1.092 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1005 -DE/DX = 0.0 ! ! R8 R(6,7) 1.092 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1004 -DE/DX = 0.0 ! ! R10 R(6,9) 1.092 -DE/DX = 0.0 ! ! R11 R(10,11) 1.092 -DE/DX = 0.0 ! ! R12 R(10,12) 1.092 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9303 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.9636 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.7786 -DE/DX = 0.0 ! ! A4 A(6,1,10) 115.9559 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.7529 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.7786 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9102 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9016 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.1732 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.7703 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9599 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9345 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9117 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.1901 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.8982 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9373 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.7756 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9362 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.898 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9046 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.1924 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.7671 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9512 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9371 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.3452 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -47.6591 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 70.4799 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 47.5702 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 171.2563 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -70.6047 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.9092 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.7769 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9159 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 171.3061 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -70.5352 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 47.6145 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -47.6063 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 70.5524 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.2979 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.8549 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) -179.9864 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.8367 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.3268 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -47.6518 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 70.504 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 47.5987 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 171.2737 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -70.5706 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.8474 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8276 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9834 -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 -0.069433 -0.124919 0.042625 2 6 0 -0.007837 -0.013846 1.541281 3 1 0 1.020983 -0.003727 1.907196 4 1 0 -0.538495 0.867877 1.906546 5 1 0 -0.505963 -0.904205 1.953828 6 6 0 -1.428776 0.056116 -0.575134 7 1 0 -1.376852 0.115059 -1.664295 8 1 0 -2.026269 -0.829678 -0.311791 9 1 0 -1.941074 0.936469 -0.181472 10 6 0 0.798591 -1.186451 -0.575352 11 1 0 0.820944 -1.111181 -1.664529 12 1 0 1.817048 -1.159690 -0.182310 13 1 0 0.359025 -2.160298 -0.311616 14 17 0 0.994406 1.783407 -0.609248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504028 0.000000 3 H 2.163405 1.092001 0.000000 4 H 2.163299 1.091995 1.786523 0.000000 5 H 2.109630 1.100483 1.773301 1.773011 0.000000 6 C 1.504065 2.550132 3.488103 2.758676 2.858225 7 H 2.163448 3.488055 4.303402 3.744394 3.858517 8 H 2.109858 2.858937 3.858995 3.164835 2.729452 9 H 2.163285 2.758329 3.744367 2.516297 3.163404 10 C 1.504065 2.550580 2.758865 3.488249 2.859767 11 H 2.163298 3.488300 3.744822 4.303176 3.859537 12 H 2.163367 2.759334 2.517142 3.744720 3.166186 13 H 2.109937 2.859208 3.164193 3.859486 2.730973 14 Cl 2.280000 2.976471 3.086591 3.084996 4.005461 6 7 8 9 10 6 C 0.000000 7 H 1.091989 0.000000 8 H 1.100445 1.773002 0.000000 9 H 1.091989 1.786568 1.772996 0.000000 10 C 2.550517 2.759035 2.859472 3.488222 0.000000 11 H 2.758732 2.516737 3.164769 3.744472 1.092004 12 H 3.488247 3.744631 3.859632 4.303180 1.091995 13 H 2.859749 3.165479 2.731332 3.859709 1.100524 14 Cl 2.975989 3.085348 4.005143 3.085019 2.976499 11 12 13 14 11 H 0.000000 12 H 1.786491 0.000000 13 H 1.773243 1.773068 0.000000 14 Cl 3.085829 3.085585 4.005634 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): 4.4396713 2.4988119 2.4985112 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 228.1022013914 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.069433 -0.124919 0.042625 2 C 2 1.9255 1.100 -0.007837 -0.013846 1.541281 3 H 3 1.4430 1.100 1.020983 -0.003727 1.907196 4 H 4 1.4430 1.100 -0.538495 0.867877 1.906546 5 H 5 1.4430 1.100 -0.505963 -0.904205 1.953828 6 C 6 1.9255 1.100 -1.428776 0.056116 -0.575134 7 H 7 1.4430 1.100 -1.376852 0.115059 -1.664295 8 H 8 1.4430 1.100 -2.026269 -0.829678 -0.311791 9 H 9 1.4430 1.100 -1.941074 0.936469 -0.181472 10 C 10 1.9255 1.100 0.798591 -1.186451 -0.575352 11 H 11 1.4430 1.100 0.820944 -1.111181 -1.664529 12 H 12 1.4430 1.100 1.817048 -1.159690 -0.182310 13 H 13 1.4430 1.100 0.359025 -2.160298 -0.311616 14 Cl 14 1.9735 1.100 0.994406 1.783407 -0.609248 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006545 0.011741 -0.004009 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= 3871488. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 774 28. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-15 for 754 75. Error on total polarization charges = 0.00909 SCF Done: E(RB3LYP) = -618.049776554 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.009974674 0.017891866 -0.006113692 2 6 0.000605726 0.001087789 -0.000607086 3 1 -0.000013137 -0.000041302 0.000028564 4 1 -0.000028529 -0.000025733 0.000024938 5 1 -0.000042777 -0.000062185 -0.000206802 6 6 0.000830901 0.001085564 -0.000287437 7 1 -0.000028942 -0.000039916 -0.000003847 8 1 0.000174526 -0.000074737 0.000110762 9 1 -0.000035974 -0.000029557 0.000010441 10 6 0.000479375 0.001259122 -0.000278984 11 1 -0.000020400 -0.000057117 0.000001452 12 1 -0.000009032 -0.000056204 0.000018638 13 1 -0.000163474 0.000103487 0.000117244 14 17 -0.011722937 -0.021041078 0.007185808 ------------------------------------------------------------------- Cartesian Forces: Max 0.021041078 RMS 0.005105339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025135432 RMS 0.003150132 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 --- 0.00368 0.00418 0.00420 0.02924 0.04985 Eigenvalues --- 0.05348 0.05355 0.05973 0.05978 0.05980 Eigenvalues --- 0.07769 0.07791 0.15732 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16781 0.20749 0.20805 0.29009 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.71716458D-05 EMin= 3.68108446D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384550 RMS(Int)= 0.00002082 Iteration 2 RMS(Cart)= 0.00002848 RMS(Int)= 0.00001473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001473 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 2.84220 -0.00066 0.00000 -0.00280 -0.00280 2.83940 R2 2.84227 -0.00067 0.00000 -0.00280 -0.00280 2.83947 R3 2.84227 -0.00066 0.00000 -0.00281 -0.00281 2.83947 R4 4.30858 -0.02514 0.00000 0.00000 0.00000 4.30858 R5 2.06358 -0.00000 0.00000 -0.00021 -0.00021 2.06338 R6 2.06357 -0.00000 0.00000 -0.00021 -0.00021 2.06336 R7 2.07961 -0.00001 0.00000 0.00051 0.00051 2.08012 R8 2.06356 -0.00000 0.00000 -0.00021 -0.00021 2.06335 R9 2.07954 -0.00000 0.00000 0.00049 0.00049 2.08003 R10 2.06356 -0.00000 0.00000 -0.00021 -0.00021 2.06335 R11 2.06359 -0.00000 0.00000 -0.00021 -0.00021 2.06338 R12 2.06357 -0.00000 0.00000 -0.00021 -0.00021 2.06336 R13 2.07969 -0.00000 0.00000 0.00050 0.00050 2.08019 A1 2.02348 0.00012 0.00000 0.00401 0.00395 2.02743 A2 2.02405 0.00012 0.00000 0.00400 0.00394 2.02799 A3 1.77621 -0.00018 0.00000 -0.00603 -0.00601 1.77019 A4 2.02393 0.00012 0.00000 0.00399 0.00392 2.02785 A5 1.77576 -0.00018 0.00000 -0.00605 -0.00603 1.76972 A6 1.77621 -0.00017 0.00000 -0.00595 -0.00593 1.77028 A7 1.95321 0.00009 0.00000 0.00063 0.00063 1.95384 A8 1.95307 0.00009 0.00000 0.00063 0.00063 1.95369 A9 1.87052 -0.00036 0.00000 -0.00183 -0.00183 1.86868 A10 1.91587 -0.00002 0.00000 0.00125 0.00124 1.91712 A11 1.88424 0.00010 0.00000 -0.00042 -0.00042 1.88382 A12 1.88380 0.00010 0.00000 -0.00042 -0.00042 1.88338 A13 1.95324 0.00009 0.00000 0.00066 0.00066 1.95389 A14 1.87081 -0.00037 0.00000 -0.00188 -0.00188 1.86894 A15 1.95300 0.00009 0.00000 0.00067 0.00067 1.95367 A16 1.88384 0.00010 0.00000 -0.00045 -0.00045 1.88338 A17 1.91597 -0.00002 0.00000 0.00127 0.00127 1.91723 A18 1.88383 0.00009 0.00000 -0.00044 -0.00044 1.88339 A19 1.95301 0.00009 0.00000 0.00065 0.00065 1.95366 A20 1.95311 0.00009 0.00000 0.00066 0.00065 1.95377 A21 1.87084 -0.00036 0.00000 -0.00189 -0.00189 1.86895 A22 1.91582 -0.00002 0.00000 0.00125 0.00125 1.91707 A23 1.88409 0.00009 0.00000 -0.00041 -0.00041 1.88368 A24 1.88383 0.00009 0.00000 -0.00043 -0.00043 1.88340 D1 -2.99030 0.00021 0.00000 0.00782 0.00783 -2.98248 D2 -0.83153 0.00033 0.00000 0.01040 0.01041 -0.82112 D3 1.23037 0.00027 0.00000 0.00911 0.00912 1.23948 D4 0.82999 -0.00032 0.00000 -0.01030 -0.01031 0.81969 D5 2.98876 -0.00021 0.00000 -0.00772 -0.00772 2.98104 D6 -1.23252 -0.00027 0.00000 -0.00901 -0.00901 -1.24154 D7 -1.08053 -0.00006 0.00000 -0.00129 -0.00129 -1.08183 D8 1.07824 0.00006 0.00000 0.00129 0.00129 1.07953 D9 3.14014 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D10 2.98958 -0.00021 0.00000 -0.00800 -0.00801 2.98157 D11 -1.23137 -0.00027 0.00000 -0.00935 -0.00935 -1.24073 D12 0.83071 -0.00033 0.00000 -0.01067 -0.01067 0.82004 D13 -0.83066 0.00032 0.00000 0.01012 0.01013 -0.82053 D14 1.23157 0.00027 0.00000 0.00878 0.00878 1.24035 D15 -2.98953 0.00021 0.00000 0.00746 0.00746 -2.98207 D16 1.07955 0.00006 0.00000 0.00110 0.00110 1.08065 D17 -3.14141 0.00000 0.00000 -0.00025 -0.00025 3.14153 D18 -1.07932 -0.00006 0.00000 -0.00156 -0.00156 -1.08089 D19 -2.99007 0.00021 0.00000 0.00750 0.00751 -2.98256 D20 -0.83148 0.00032 0.00000 0.01013 0.01014 -0.82134 D21 1.23069 0.00027 0.00000 0.00881 0.00882 1.23951 D22 0.83040 -0.00033 0.00000 -0.01063 -0.01064 0.81976 D23 2.98898 -0.00021 0.00000 -0.00800 -0.00800 2.98098 D24 -1.23203 -0.00027 0.00000 -0.00932 -0.00933 -1.24136 D25 -1.07955 -0.00006 0.00000 -0.00155 -0.00155 -1.08110 D26 1.07904 0.00006 0.00000 0.00108 0.00108 1.08012 D27 3.14121 -0.00000 0.00000 -0.00024 -0.00024 3.14097 Item Value Threshold Converged? Maximum Force 0.000665 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.013469 0.001800 NO RMS Displacement 0.003841 0.001200 NO Predicted change in Energy=-2.863399D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073396 -0.132046 0.045060 2 6 0 -0.007502 -0.013244 1.541453 3 1 0 1.022024 -0.002452 1.905026 4 1 0 -0.537992 0.869420 1.904354 5 1 0 -0.504901 -0.902319 1.958340 6 6 0 -1.428751 0.056771 -0.575512 7 1 0 -1.374339 0.116511 -1.664393 8 1 0 -2.029845 -0.827641 -0.314650 9 1 0 -1.938913 0.937799 -0.180903 10 6 0 0.799093 -1.186178 -0.575681 11 1 0 0.820451 -1.108709 -1.664613 12 1 0 1.817133 -1.156952 -0.182045 13 1 0 0.362818 -2.162337 -0.313938 14 17 0 0.990420 1.776308 -0.606770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502548 0.000000 3 H 2.162456 1.091891 0.000000 4 H 2.162350 1.091884 1.787123 0.000000 5 H 2.107168 1.100752 1.773162 1.772870 0.000000 6 C 1.502581 2.550763 3.487531 2.757459 2.862474 7 H 2.162513 3.487482 4.300868 3.741965 3.862400 8 H 2.107354 2.863256 3.862876 3.166958 2.738159 9 H 2.162356 2.757053 3.741967 2.513076 3.165246 10 C 1.502580 2.551201 2.757682 3.487671 2.863955 11 H 2.162362 3.487751 3.742560 4.300684 3.863281 12 H 2.162431 2.758225 2.514146 3.742439 3.168268 13 H 2.107426 2.863253 3.165985 3.863137 2.739312 14 Cl 2.280000 2.968705 3.078004 3.076399 3.998852 6 7 8 9 10 6 C 0.000000 7 H 1.091876 0.000000 8 H 1.100703 1.772828 0.000000 9 H 1.091875 1.787177 1.772833 0.000000 10 C 2.551120 2.757916 2.863490 3.487664 0.000000 11 H 2.757425 2.513616 3.166320 3.742149 1.091893 12 H 3.487650 3.742267 3.863324 4.300682 1.091883 13 H 2.864015 3.167743 2.739754 3.863484 1.100787 14 Cl 2.968194 3.076618 3.998485 3.076597 2.968820 11 12 13 14 11 H 0.000000 12 H 1.787096 0.000000 13 H 1.773100 1.772914 0.000000 14 Cl 3.077538 3.076989 3.999070 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): 4.4377501 2.5091926 2.5089027 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 228.3371462590 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.073396 -0.132046 0.045060 2 C 2 1.9255 1.100 -0.007502 -0.013244 1.541453 3 H 3 1.4430 1.100 1.022024 -0.002452 1.905026 4 H 4 1.4430 1.100 -0.537992 0.869420 1.904354 5 H 5 1.4430 1.100 -0.504901 -0.902319 1.958340 6 C 6 1.9255 1.100 -1.428751 0.056771 -0.575512 7 H 7 1.4430 1.100 -1.374339 0.116511 -1.664393 8 H 8 1.4430 1.100 -2.029845 -0.827641 -0.314650 9 H 9 1.4430 1.100 -1.938913 0.937799 -0.180903 10 C 10 1.9255 1.100 0.799093 -1.186178 -0.575681 11 H 11 1.4430 1.100 0.820451 -1.108709 -1.664613 12 H 12 1.4430 1.100 1.817133 -1.156952 -0.182045 13 H 13 1.4430 1.100 0.362818 -2.162337 -0.313938 14 Cl 14 1.9735 1.100 0.990420 1.776308 -0.606770 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002998 -0.005353 0.001849 Rot= 1.000000 -0.000004 0.000004 -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 4.22D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1127 1064. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1113 546. Error on total polarization charges = 0.00909 SCF Done: E(RB3LYP) = -618.049805764 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 0.011192077 0.020080940 -0.006859550 2 6 0.000013098 0.000027819 -0.000002260 3 1 -0.000001366 -0.000001053 0.000002156 4 1 0.000000403 0.000004386 -0.000001563 5 1 -0.000004649 0.000004408 -0.000001106 6 6 0.000011328 0.000029407 -0.000013332 7 1 0.000002922 -0.000000392 -0.000003117 8 1 0.000000131 0.000003788 -0.000001811 9 1 0.000002825 0.000005299 -0.000004545 10 6 0.000015324 0.000016342 -0.000008159 11 1 -0.000000178 -0.000008139 0.000002373 12 1 -0.000001775 -0.000008022 0.000004376 13 1 -0.000005524 -0.000000747 0.000006156 14 17 -0.011224617 -0.020154037 0.006880382 ------------------------------------------------------------------- Cartesian Forces: Max 0.020154037 RMS 0.005244226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024073155 RMS 0.003009147 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= -2.92D-05 DEPred=-2.86D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 5.0454D-01 1.2407D-01 Trust test= 1.02D+00 RLast= 4.14D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02847 0.04981 Eigenvalues --- 0.05338 0.05345 0.05984 0.05990 0.05991 Eigenvalues --- 0.07813 0.07835 0.15722 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16776 0.20915 0.20971 0.29043 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68107719D-03 Quartic linear search produced a step of 0.02431. Iteration 1 RMS(Cart)= 0.00014049 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 2.83940 0.00000 -0.00007 0.00006 -0.00001 2.83939 R2 2.83947 0.00000 -0.00007 0.00005 -0.00001 2.83945 R3 2.83947 0.00000 -0.00007 0.00006 -0.00001 2.83945 R4 4.30858 -0.02407 0.00000 0.00000 -0.00000 4.30858 R5 2.06338 0.00000 -0.00001 0.00000 -0.00000 2.06337 R6 2.06336 0.00000 -0.00001 0.00000 -0.00000 2.06336 R7 2.08012 -0.00000 0.00001 -0.00000 0.00001 2.08013 R8 2.06335 0.00000 -0.00001 0.00000 -0.00000 2.06334 R9 2.08003 0.00000 0.00001 0.00000 0.00001 2.08004 R10 2.06335 0.00000 -0.00001 0.00000 -0.00000 2.06334 R11 2.06338 0.00000 -0.00001 0.00000 -0.00000 2.06338 R12 2.06336 0.00000 -0.00001 0.00000 -0.00000 2.06336 R13 2.08019 -0.00000 0.00001 -0.00000 0.00001 2.08019 A1 2.02743 0.00000 0.00010 0.00002 0.00012 2.02755 A2 2.02799 0.00000 0.00010 0.00000 0.00010 2.02809 A3 1.77019 -0.00001 -0.00015 -0.00002 -0.00017 1.77002 A4 2.02785 0.00000 0.00010 0.00002 0.00011 2.02796 A5 1.76972 -0.00001 -0.00015 -0.00002 -0.00017 1.76955 A6 1.77028 -0.00000 -0.00014 -0.00002 -0.00017 1.77011 A7 1.95384 0.00000 0.00002 -0.00001 0.00001 1.95384 A8 1.95369 0.00000 0.00002 -0.00000 0.00001 1.95371 A9 1.86868 -0.00000 -0.00004 0.00004 -0.00000 1.86868 A10 1.91712 -0.00000 0.00003 -0.00001 0.00002 1.91714 A11 1.88382 0.00000 -0.00001 -0.00001 -0.00002 1.88380 A12 1.88338 0.00000 -0.00001 -0.00001 -0.00002 1.88336 A13 1.95389 0.00000 0.00002 -0.00001 0.00000 1.95390 A14 1.86894 -0.00000 -0.00005 0.00004 -0.00000 1.86894 A15 1.95367 0.00000 0.00002 -0.00001 0.00001 1.95368 A16 1.88338 -0.00000 -0.00001 -0.00001 -0.00002 1.88336 A17 1.91723 -0.00000 0.00003 -0.00001 0.00002 1.91725 A18 1.88339 0.00000 -0.00001 -0.00000 -0.00001 1.88338 A19 1.95366 0.00000 0.00002 0.00000 0.00002 1.95368 A20 1.95377 0.00000 0.00002 -0.00001 0.00001 1.95378 A21 1.86895 -0.00000 -0.00005 0.00004 -0.00001 1.86894 A22 1.91707 -0.00000 0.00003 -0.00001 0.00002 1.91709 A23 1.88368 0.00000 -0.00001 -0.00000 -0.00001 1.88366 A24 1.88340 -0.00000 -0.00001 -0.00001 -0.00002 1.88338 D1 -2.98248 0.00001 0.00019 0.00003 0.00022 -2.98225 D2 -0.82112 0.00001 0.00025 0.00001 0.00026 -0.82086 D3 1.23948 0.00001 0.00022 0.00002 0.00024 1.23973 D4 0.81969 -0.00001 -0.00025 -0.00004 -0.00029 0.81940 D5 2.98104 -0.00001 -0.00019 -0.00006 -0.00025 2.98079 D6 -1.24154 -0.00001 -0.00022 -0.00005 -0.00027 -1.24180 D7 -1.08183 -0.00000 -0.00003 0.00000 -0.00003 -1.08186 D8 1.07953 0.00000 0.00003 -0.00002 0.00001 1.07954 D9 3.14013 0.00000 -0.00000 -0.00001 -0.00001 3.14013 D10 2.98157 -0.00001 -0.00019 -0.00009 -0.00029 2.98129 D11 -1.24073 -0.00001 -0.00023 -0.00009 -0.00032 -1.24104 D12 0.82004 -0.00001 -0.00026 -0.00007 -0.00032 0.81971 D13 -0.82053 0.00001 0.00025 -0.00003 0.00022 -0.82032 D14 1.24035 0.00001 0.00021 -0.00002 0.00019 1.24054 D15 -2.98207 0.00001 0.00018 -0.00000 0.00018 -2.98189 D16 1.08065 0.00000 0.00003 -0.00006 -0.00004 1.08061 D17 3.14153 -0.00000 -0.00001 -0.00006 -0.00006 3.14147 D18 -1.08089 -0.00000 -0.00004 -0.00003 -0.00007 -1.08096 D19 -2.98256 0.00001 0.00018 -0.00006 0.00013 -2.98243 D20 -0.82134 0.00001 0.00025 -0.00008 0.00017 -0.82117 D21 1.23951 0.00001 0.00021 -0.00008 0.00014 1.23964 D22 0.81976 -0.00001 -0.00026 -0.00013 -0.00039 0.81937 D23 2.98098 -0.00001 -0.00019 -0.00015 -0.00035 2.98063 D24 -1.24136 -0.00001 -0.00023 -0.00015 -0.00038 -1.24173 D25 -1.08110 -0.00000 -0.00004 -0.00010 -0.00013 -1.08123 D26 1.08012 0.00000 0.00003 -0.00012 -0.00009 1.08003 D27 3.14097 -0.00000 -0.00001 -0.00012 -0.00012 3.14085 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-1.883118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5026 -DE/DX = 0.0 ! ! R4 R(1,14) 2.28 -DE/DX = -0.0241 ! ! R5 R(2,3) 1.0919 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0919 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1008 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0919 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1007 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0919 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0919 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0919 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1635 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.1951 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.4246 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.1872 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.3976 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.4294 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.9466 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9385 -DE/DX = 0.0 ! ! A9 A(1,2,5) 107.0675 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.8428 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.935 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.9096 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9499 -DE/DX = 0.0 ! ! A14 A(1,6,8) 107.0822 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9371 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.9099 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.8494 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.9104 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.9365 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9427 -DE/DX = 0.0 ! ! A21 A(1,10,13) 107.0831 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.8402 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9268 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.9111 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.8833 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -47.0467 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.0173 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 46.9645 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 170.8011 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -71.135 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -61.9841 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.8525 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9164 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 170.8316 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -71.0885 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 46.9848 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -47.0131 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 71.0668 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.86 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9166 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9965 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -61.9302 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.8881 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -47.0593 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 71.0185 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 46.9688 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 170.7976 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -71.1247 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -61.9423 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8865 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9643 -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 -0.074447 -0.133920 0.045700 2 6 0 -0.008430 -0.014907 1.542066 3 1 0 1.021123 -0.004102 1.905561 4 1 0 -0.538884 0.867803 1.904898 5 1 0 -0.505812 -0.903922 1.959117 6 6 0 -1.429715 0.055127 -0.574973 7 1 0 -1.375203 0.114957 -1.663843 8 1 0 -2.030941 -0.829249 -0.314266 9 1 0 -1.939822 0.936163 -0.180313 10 6 0 0.798187 -1.187872 -0.575125 11 1 0 0.819453 -1.110396 -1.664057 12 1 0 1.816243 -1.158498 -0.181547 13 1 0 0.362101 -2.164117 -0.313368 14 17 0 1.002447 1.797867 -0.614121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502542 0.000000 3 H 2.162454 1.091890 0.000000 4 H 2.162352 1.091882 1.787132 0.000000 5 H 2.107165 1.100758 1.773154 1.772863 0.000000 6 C 1.502573 2.550845 3.487573 2.757496 2.862688 7 H 2.162509 3.487519 4.300837 3.741941 3.862615 8 H 2.107351 2.863507 3.863107 3.167161 2.738588 9 H 2.162356 2.757064 3.741946 2.513048 3.165353 10 C 1.502574 2.551269 2.757682 3.487703 2.864161 11 H 2.162367 3.487794 3.742556 4.300673 3.863463 12 H 2.162431 2.758273 2.514133 3.742429 3.168468 13 H 2.107417 2.863395 3.166011 3.863292 2.739627 14 Cl 2.308000 2.992853 3.097779 3.096156 4.024433 6 7 8 9 10 6 C 0.000000 7 H 1.091874 0.000000 8 H 1.100709 1.772815 0.000000 9 H 1.091874 1.787186 1.772830 0.000000 10 C 2.551195 2.757951 2.863673 3.487706 0.000000 11 H 2.757409 2.513564 3.166343 3.742125 1.091892 12 H 3.487680 3.742221 3.863527 4.300654 1.091881 13 H 2.864278 3.167994 2.740169 3.863715 1.100791 14 Cl 2.992339 3.096340 4.024064 3.096397 2.992972 11 12 13 14 11 H 0.000000 12 H 1.787103 0.000000 13 H 1.773093 1.772900 0.000000 14 Cl 3.097393 3.096688 4.024651 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): 4.4375002 2.4715074 2.4712342 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 227.4536732492 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.074447 -0.133920 0.045700 2 C 2 1.9255 1.100 -0.008430 -0.014907 1.542066 3 H 3 1.4430 1.100 1.021123 -0.004102 1.905561 4 H 4 1.4430 1.100 -0.538884 0.867803 1.904898 5 H 5 1.4430 1.100 -0.505812 -0.903922 1.959117 6 C 6 1.9255 1.100 -1.429715 0.055127 -0.574973 7 H 7 1.4430 1.100 -1.375203 0.114957 -1.663843 8 H 8 1.4430 1.100 -2.030941 -0.829249 -0.314266 9 H 9 1.4430 1.100 -1.939822 0.936163 -0.180313 10 C 10 1.9255 1.100 0.798187 -1.187872 -0.575125 11 H 11 1.4430 1.100 0.819453 -1.110396 -1.664057 12 H 12 1.4430 1.100 1.816243 -1.158498 -0.181547 13 H 13 1.4430 1.100 0.362101 -2.164117 -0.313368 14 Cl 14 1.9735 1.100 1.002447 1.797867 -0.614121 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006543 0.011738 -0.004005 Rot= 1.000000 -0.000001 0.000002 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= 3878307. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1131 1066. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1115 547. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -618.048509999 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 0.009915641 0.017787219 -0.006076555 2 6 0.000587075 0.001055885 -0.000603793 3 1 -0.000012434 -0.000044198 0.000030016 4 1 -0.000030564 -0.000024401 0.000024921 5 1 -0.000044412 -0.000061937 -0.000200235 6 6 0.000819899 0.001052587 -0.000273404 7 1 -0.000025919 -0.000037446 -0.000006753 8 1 0.000168500 -0.000071407 0.000104989 9 1 -0.000035295 -0.000026702 0.000010285 10 6 0.000455981 0.001230793 -0.000264389 11 1 -0.000020393 -0.000057151 -0.000000161 12 1 -0.000008207 -0.000057786 0.000022981 13 1 -0.000159721 0.000099007 0.000113107 14 17 -0.011610150 -0.020844462 0.007118990 ------------------------------------------------------------------- Cartesian Forces: Max 0.020844462 RMS 0.005064404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024899138 RMS 0.003120200 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 --- 0.00368 0.00418 0.00420 0.02847 0.04981 Eigenvalues --- 0.05338 0.05345 0.05984 0.05990 0.05991 Eigenvalues --- 0.07815 0.07836 0.15722 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16036 Eigenvalues --- 0.16776 0.20919 0.20975 0.29043 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.46246932D-05 EMin= 3.68108089D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378879 RMS(Int)= 0.00002013 Iteration 2 RMS(Cart)= 0.00002745 RMS(Int)= 0.00001424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001424 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 2.83939 -0.00065 0.00000 -0.00273 -0.00273 2.83667 R2 2.83945 -0.00065 0.00000 -0.00274 -0.00274 2.83672 R3 2.83945 -0.00065 0.00000 -0.00274 -0.00274 2.83672 R4 4.36149 -0.02490 0.00000 0.00000 0.00000 4.36149 R5 2.06337 -0.00000 0.00000 -0.00020 -0.00020 2.06318 R6 2.06336 0.00000 0.00000 -0.00020 -0.00020 2.06316 R7 2.08013 -0.00000 0.00000 0.00050 0.00050 2.08063 R8 2.06334 -0.00000 0.00000 -0.00020 -0.00020 2.06314 R9 2.08004 -0.00000 0.00000 0.00048 0.00048 2.08052 R10 2.06334 -0.00000 0.00000 -0.00020 -0.00020 2.06314 R11 2.06338 -0.00000 0.00000 -0.00020 -0.00020 2.06318 R12 2.06336 0.00000 0.00000 -0.00020 -0.00020 2.06315 R13 2.08019 -0.00000 0.00000 0.00049 0.00049 2.08068 A1 2.02755 0.00011 0.00000 0.00386 0.00380 2.03135 A2 2.02809 0.00011 0.00000 0.00383 0.00376 2.03185 A3 1.77002 -0.00017 0.00000 -0.00594 -0.00592 1.76410 A4 2.02796 0.00011 0.00000 0.00382 0.00376 2.03172 A5 1.76955 -0.00017 0.00000 -0.00596 -0.00594 1.76361 A6 1.77011 -0.00016 0.00000 -0.00586 -0.00584 1.76427 A7 1.95384 0.00009 0.00000 0.00061 0.00061 1.95446 A8 1.95371 0.00009 0.00000 0.00062 0.00062 1.95433 A9 1.86868 -0.00035 0.00000 -0.00178 -0.00178 1.86689 A10 1.91714 -0.00001 0.00000 0.00124 0.00124 1.91837 A11 1.88380 0.00009 0.00000 -0.00043 -0.00043 1.88337 A12 1.88336 0.00009 0.00000 -0.00043 -0.00043 1.88293 A13 1.95390 0.00009 0.00000 0.00064 0.00064 1.95454 A14 1.86894 -0.00036 0.00000 -0.00181 -0.00181 1.86712 A15 1.95368 0.00009 0.00000 0.00066 0.00066 1.95434 A16 1.88336 0.00009 0.00000 -0.00047 -0.00047 1.88289 A17 1.91725 -0.00002 0.00000 0.00125 0.00125 1.91851 A18 1.88338 0.00009 0.00000 -0.00044 -0.00044 1.88294 A19 1.95368 0.00009 0.00000 0.00065 0.00065 1.95433 A20 1.95378 0.00009 0.00000 0.00064 0.00064 1.95442 A21 1.86894 -0.00035 0.00000 -0.00183 -0.00183 1.86711 A22 1.91709 -0.00001 0.00000 0.00125 0.00125 1.91834 A23 1.88366 0.00009 0.00000 -0.00043 -0.00043 1.88324 A24 1.88338 0.00009 0.00000 -0.00045 -0.00045 1.88293 D1 -2.98225 0.00020 0.00000 0.00772 0.00773 -2.97452 D2 -0.82086 0.00032 0.00000 0.01029 0.01030 -0.81056 D3 1.23973 0.00026 0.00000 0.00901 0.00902 1.24875 D4 0.81940 -0.00031 0.00000 -0.01026 -0.01026 0.80914 D5 2.98079 -0.00020 0.00000 -0.00769 -0.00770 2.97309 D6 -1.24180 -0.00026 0.00000 -0.00897 -0.00897 -1.25078 D7 -1.08186 -0.00006 0.00000 -0.00132 -0.00132 -1.08317 D8 1.07954 0.00005 0.00000 0.00125 0.00125 1.08078 D9 3.14013 -0.00000 0.00000 -0.00003 -0.00003 3.14010 D10 2.98129 -0.00020 0.00000 -0.00807 -0.00808 2.97321 D11 -1.24104 -0.00026 0.00000 -0.00941 -0.00942 -1.25046 D12 0.81971 -0.00032 0.00000 -0.01070 -0.01071 0.80901 D13 -0.82032 0.00031 0.00000 0.00991 0.00991 -0.81040 D14 1.24054 0.00026 0.00000 0.00857 0.00858 1.24911 D15 -2.98189 0.00020 0.00000 0.00728 0.00728 -2.97460 D16 1.08061 0.00006 0.00000 0.00096 0.00096 1.08157 D17 3.14147 0.00000 0.00000 -0.00038 -0.00038 3.14109 D18 -1.08096 -0.00006 0.00000 -0.00167 -0.00167 -1.08263 D19 -2.98243 0.00020 0.00000 0.00742 0.00742 -2.97501 D20 -0.82117 0.00032 0.00000 0.01004 0.01004 -0.81113 D21 1.23964 0.00026 0.00000 0.00871 0.00872 1.24836 D22 0.81937 -0.00032 0.00000 -0.01058 -0.01059 0.80878 D23 2.98063 -0.00020 0.00000 -0.00796 -0.00797 2.97267 D24 -1.24173 -0.00026 0.00000 -0.00929 -0.00930 -1.25103 D25 -1.08123 -0.00006 0.00000 -0.00157 -0.00157 -1.08280 D26 1.08003 0.00006 0.00000 0.00105 0.00105 1.08108 D27 3.14085 -0.00000 0.00000 -0.00028 -0.00028 3.14057 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.013241 0.001800 NO RMS Displacement 0.003785 0.001200 NO Predicted change in Energy=-2.735748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078353 -0.140926 0.048095 2 6 0 -0.008097 -0.014313 1.542193 3 1 0 1.022155 -0.002900 1.903369 4 1 0 -0.538363 0.869332 1.902699 5 1 0 -0.504771 -0.902023 1.963548 6 6 0 -1.429661 0.055761 -0.575329 7 1 0 -1.372669 0.116483 -1.663914 8 1 0 -2.034409 -0.827288 -0.317206 9 1 0 -1.937724 0.937386 -0.179650 10 6 0 0.798642 -1.187586 -0.575416 11 1 0 0.818896 -1.108000 -1.664110 12 1 0 1.816284 -1.155771 -0.181254 13 1 0 0.365848 -2.166103 -0.315596 14 17 0 0.998520 1.790881 -0.611700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501099 0.000000 3 H 2.161529 1.091786 0.000000 4 H 2.161432 1.091776 1.787737 0.000000 5 H 2.104772 1.101024 1.773005 1.772718 0.000000 6 C 1.501125 2.551403 3.486945 2.756254 2.866822 7 H 2.161594 3.486874 4.298248 3.739463 3.866404 8 H 2.104921 2.867793 3.866930 3.169330 2.747220 9 H 2.161455 2.755711 3.739517 2.509786 3.167030 10 C 1.501127 2.551796 2.756413 3.487054 2.868235 11 H 2.161465 3.487183 3.740249 4.298153 3.867095 12 H 2.161518 2.757093 2.511056 3.740089 3.170467 13 H 2.104976 2.867301 3.167647 3.866820 2.747794 14 Cl 2.308000 2.985174 3.089301 3.087631 4.017900 6 7 8 9 10 6 C 0.000000 7 H 1.091766 0.000000 8 H 1.100964 1.772632 0.000000 9 H 1.091766 1.787795 1.772666 0.000000 10 C 2.551714 2.756812 2.867519 3.487096 0.000000 11 H 2.756046 2.510441 3.167696 3.739810 1.091787 12 H 3.487013 3.739830 3.867068 4.298126 1.091774 13 H 2.868448 3.170268 2.748393 3.867373 1.101050 14 Cl 2.984632 3.087605 4.017486 3.088147 2.985387 11 12 13 14 11 H 0.000000 12 H 1.787715 0.000000 13 H 1.772942 1.772732 0.000000 14 Cl 3.089230 3.088168 4.018168 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): 4.4358247 2.4815846 2.4813338 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 227.6845538573 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.078353 -0.140926 0.048095 2 C 2 1.9255 1.100 -0.008097 -0.014313 1.542193 3 H 3 1.4430 1.100 1.022155 -0.002900 1.903369 4 H 4 1.4430 1.100 -0.538363 0.869332 1.902699 5 H 5 1.4430 1.100 -0.504771 -0.902023 1.963548 6 C 6 1.9255 1.100 -1.429661 0.055761 -0.575329 7 H 7 1.4430 1.100 -1.372669 0.116483 -1.663914 8 H 8 1.4430 1.100 -2.034409 -0.827288 -0.317206 9 H 9 1.4430 1.100 -1.937724 0.937386 -0.179650 10 C 10 1.9255 1.100 0.798642 -1.187586 -0.575416 11 H 11 1.4430 1.100 0.818896 -1.108000 -1.664110 12 H 12 1.4430 1.100 1.816284 -1.155771 -0.181254 13 H 13 1.4430 1.100 0.365848 -2.166103 -0.315596 14 Cl 14 1.9735 1.100 0.998520 1.790881 -0.611700 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002954 -0.005263 0.001814 Rot= 1.000000 -0.000002 0.000002 -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 3.55D-15 for 614. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 836 425. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 614. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1132 1057. Error on total polarization charges = 0.00910 SCF Done: E(RB3LYP) = -618.048537890 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.011106541 0.019927602 -0.006805532 2 6 0.000011232 0.000025477 -0.000002680 3 1 -0.000002873 -0.000002859 0.000003451 4 1 -0.000000551 0.000004085 -0.000001595 5 1 -0.000007007 0.000003837 -0.000001769 6 6 0.000011758 0.000029517 -0.000013702 7 1 0.000005184 0.000001829 -0.000004322 8 1 0.000000098 0.000005040 -0.000003784 9 1 0.000004052 0.000007000 -0.000005788 10 6 0.000013602 0.000014382 -0.000006839 11 1 0.000000824 -0.000007836 0.000002858 12 1 -0.000002356 -0.000009660 0.000006065 13 1 -0.000006467 -0.000001160 0.000005414 14 17 -0.011134038 -0.019997254 0.006828223 ------------------------------------------------------------------- Cartesian Forces: Max 0.019997254 RMS 0.005203626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023884753 RMS 0.002985597 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= -2.79D-05 DEPred=-2.74D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 5.0454D-01 1.2293D-01 Trust test= 1.02D+00 RLast= 4.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02775 0.04978 Eigenvalues --- 0.05328 0.05336 0.05995 0.06001 0.06002 Eigenvalues --- 0.07857 0.07879 0.15712 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.16771 0.21084 0.21140 0.29074 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68102817D-03 Quartic linear search produced a step of 0.02355. Iteration 1 RMS(Cart)= 0.00013318 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000034 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 2.83667 0.00000 -0.00006 0.00005 -0.00001 2.83665 R2 2.83672 0.00000 -0.00006 0.00005 -0.00001 2.83670 R3 2.83672 0.00000 -0.00006 0.00005 -0.00001 2.83671 R4 4.36149 -0.02388 0.00000 0.00000 -0.00000 4.36149 R5 2.06318 0.00000 -0.00000 0.00000 -0.00000 2.06317 R6 2.06316 0.00000 -0.00000 0.00000 -0.00000 2.06316 R7 2.08063 -0.00000 0.00001 -0.00000 0.00001 2.08064 R8 2.06314 0.00000 -0.00000 0.00000 -0.00000 2.06314 R9 2.08052 0.00000 0.00001 0.00000 0.00001 2.08053 R10 2.06314 0.00000 -0.00000 0.00000 -0.00000 2.06314 R11 2.06318 0.00000 -0.00000 0.00000 -0.00000 2.06318 R12 2.06315 0.00000 -0.00000 0.00000 -0.00000 2.06315 R13 2.08068 -0.00000 0.00001 -0.00000 0.00001 2.08069 A1 2.03135 0.00000 0.00009 0.00002 0.00011 2.03146 A2 2.03185 0.00000 0.00009 0.00001 0.00009 2.03194 A3 1.76410 -0.00000 -0.00014 -0.00002 -0.00016 1.76394 A4 2.03172 0.00000 0.00009 0.00001 0.00010 2.03182 A5 1.76361 -0.00000 -0.00014 -0.00002 -0.00016 1.76345 A6 1.76427 -0.00000 -0.00014 -0.00002 -0.00016 1.76411 A7 1.95446 0.00000 0.00001 -0.00001 0.00001 1.95446 A8 1.95433 0.00000 0.00001 -0.00001 0.00001 1.95434 A9 1.86689 -0.00000 -0.00004 0.00004 -0.00000 1.86689 A10 1.91837 -0.00000 0.00003 -0.00001 0.00002 1.91839 A11 1.88337 0.00000 -0.00001 -0.00001 -0.00002 1.88335 A12 1.88293 0.00000 -0.00001 -0.00000 -0.00001 1.88292 A13 1.95454 0.00000 0.00001 -0.00001 0.00000 1.95454 A14 1.86712 -0.00000 -0.00004 0.00004 -0.00000 1.86712 A15 1.95434 0.00000 0.00002 -0.00000 0.00001 1.95435 A16 1.88289 0.00000 -0.00001 -0.00001 -0.00002 1.88287 A17 1.91851 -0.00000 0.00003 -0.00001 0.00002 1.91852 A18 1.88294 0.00000 -0.00001 0.00000 -0.00001 1.88293 A19 1.95433 0.00000 0.00002 -0.00000 0.00001 1.95434 A20 1.95442 0.00000 0.00001 -0.00001 0.00001 1.95443 A21 1.86711 -0.00000 -0.00004 0.00004 -0.00000 1.86711 A22 1.91834 -0.00000 0.00003 -0.00001 0.00002 1.91836 A23 1.88324 0.00000 -0.00001 -0.00000 -0.00001 1.88322 A24 1.88293 -0.00000 -0.00001 -0.00001 -0.00003 1.88290 D1 -2.97452 0.00001 0.00018 0.00004 0.00022 -2.97430 D2 -0.81056 0.00001 0.00024 0.00001 0.00025 -0.81031 D3 1.24875 0.00001 0.00021 0.00003 0.00024 1.24899 D4 0.80914 -0.00001 -0.00024 -0.00003 -0.00027 0.80887 D5 2.97309 -0.00001 -0.00018 -0.00005 -0.00024 2.97286 D6 -1.25078 -0.00001 -0.00021 -0.00004 -0.00025 -1.25103 D7 -1.08317 -0.00000 -0.00003 0.00001 -0.00002 -1.08320 D8 1.08078 0.00000 0.00003 -0.00002 0.00001 1.08080 D9 3.14010 0.00000 -0.00000 -0.00000 -0.00000 3.14010 D10 2.97321 -0.00001 -0.00019 -0.00011 -0.00030 2.97290 D11 -1.25046 -0.00001 -0.00022 -0.00011 -0.00033 -1.25079 D12 0.80901 -0.00001 -0.00025 -0.00009 -0.00034 0.80867 D13 -0.81040 0.00001 0.00023 -0.00005 0.00018 -0.81022 D14 1.24911 0.00001 0.00020 -0.00005 0.00015 1.24927 D15 -2.97460 0.00001 0.00017 -0.00002 0.00015 -2.97446 D16 1.08157 0.00000 0.00002 -0.00008 -0.00006 1.08151 D17 3.14109 -0.00000 -0.00001 -0.00008 -0.00009 3.14100 D18 -1.08263 -0.00000 -0.00004 -0.00006 -0.00009 -1.08272 D19 -2.97501 0.00001 0.00017 -0.00003 0.00014 -2.97487 D20 -0.81113 0.00001 0.00024 -0.00006 0.00018 -0.81095 D21 1.24836 0.00001 0.00021 -0.00005 0.00015 1.24851 D22 0.80878 -0.00001 -0.00025 -0.00010 -0.00035 0.80843 D23 2.97267 -0.00001 -0.00019 -0.00013 -0.00031 2.97235 D24 -1.25103 -0.00001 -0.00022 -0.00012 -0.00034 -1.25137 D25 -1.08280 -0.00000 -0.00004 -0.00007 -0.00011 -1.08291 D26 1.08108 0.00000 0.00002 -0.00009 -0.00007 1.08101 D27 3.14057 -0.00000 -0.00001 -0.00009 -0.00010 3.14047 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000372 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.684552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5011 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5011 -DE/DX = 0.0 ! ! R3 R(1,10) 1.5011 -DE/DX = 0.0 ! ! R4 R(1,14) 2.308 -DE/DX = -0.0239 ! ! R5 R(2,3) 1.0918 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0918 -DE/DX = 0.0 ! ! R7 R(2,5) 1.101 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.101 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0918 -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) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.388 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.4164 -DE/DX = 0.0 ! ! A3 A(2,1,14) 101.0756 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.4088 -DE/DX = 0.0 ! ! A5 A(6,1,14) 101.0475 -DE/DX = 0.0 ! ! A6 A(10,1,14) 101.0854 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.982 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.9747 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.9652 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9147 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.9091 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8842 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.9866 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.9782 -DE/DX = 0.0 ! ! A15 A(1,6,9) 111.9753 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8816 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9223 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8846 -DE/DX = 0.0 ! ! A19 A(1,10,11) 111.9747 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.9798 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.9775 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9128 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.9015 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.4276 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -46.4419 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.5481 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 46.3601 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 170.3458 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -71.6642 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.0613 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.9243 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9144 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 170.3522 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -71.6462 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 46.3527 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -46.4327 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 71.5689 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.4322 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9694 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.971 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.0302 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.4556 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -46.4743 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 71.5257 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 46.3398 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 170.3212 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -71.6789 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.0399 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9414 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.9414 -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 -0.079398 -0.142790 0.048733 2 6 0 -0.009022 -0.015972 1.542802 3 1 0 1.021255 -0.004541 1.903901 4 1 0 -0.539258 0.867718 1.903239 5 1 0 -0.505677 -0.903624 1.964317 6 6 0 -1.430623 0.054114 -0.574786 7 1 0 -1.373532 0.114941 -1.663359 8 1 0 -2.035484 -0.828914 -0.316828 9 1 0 -1.938647 0.935733 -0.179045 10 6 0 0.797730 -1.189282 -0.574857 11 1 0 0.817909 -1.109678 -1.663550 12 1 0 1.815383 -1.157338 -0.180739 13 1 0 0.365108 -2.167880 -0.315039 14 17 0 1.010556 1.812446 -0.619059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501092 0.000000 3 H 2.161527 1.091785 0.000000 4 H 2.161432 1.091775 1.787746 0.000000 5 H 2.104766 1.101030 1.772998 1.772712 0.000000 6 C 1.501118 2.551478 3.486981 2.756283 2.867025 7 H 2.161589 3.486903 4.298212 3.739426 3.866611 8 H 2.104917 2.868039 3.867155 3.169535 2.747638 9 H 2.161457 2.755712 3.739491 2.509745 3.167117 10 C 1.501121 2.551859 2.756414 3.487083 2.868427 11 H 2.161469 3.487220 3.740239 4.298137 3.867267 12 H 2.161518 2.757130 2.511037 3.740073 3.170640 13 H 2.104971 2.867447 3.167690 3.866974 2.748103 14 Cl 2.336000 3.009368 3.109162 3.107479 4.043492 6 7 8 9 10 6 C 0.000000 7 H 1.091765 0.000000 8 H 1.100971 1.772622 0.000000 9 H 1.091766 1.787804 1.772665 0.000000 10 C 2.551781 2.756848 2.867673 3.487135 0.000000 11 H 2.756032 2.510399 3.167703 3.739794 1.091786 12 H 3.487039 3.739790 3.867242 4.298103 1.091773 13 H 2.868688 3.170505 2.748759 3.867582 1.101054 14 Cl 3.008828 3.107404 4.043079 3.108060 3.009588 11 12 13 14 11 H 0.000000 12 H 1.787723 0.000000 13 H 1.772936 1.772718 0.000000 14 Cl 3.109161 3.107972 4.043764 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): 4.4355963 2.4444148 2.4441788 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 226.8127231457 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.079398 -0.142790 0.048733 2 C 2 1.9255 1.100 -0.009022 -0.015972 1.542802 3 H 3 1.4430 1.100 1.021255 -0.004541 1.903901 4 H 4 1.4430 1.100 -0.539258 0.867718 1.903239 5 H 5 1.4430 1.100 -0.505677 -0.903624 1.964317 6 C 6 1.9255 1.100 -1.430623 0.054114 -0.574786 7 H 7 1.4430 1.100 -1.373532 0.114941 -1.663359 8 H 8 1.4430 1.100 -2.035484 -0.828914 -0.316828 9 H 9 1.4430 1.100 -1.938647 0.935733 -0.179045 10 C 10 1.9255 1.100 0.797730 -1.189282 -0.574857 11 H 11 1.4430 1.100 0.817909 -1.109678 -1.663550 12 H 12 1.4430 1.100 1.815383 -1.157338 -0.180739 13 H 13 1.4430 1.100 0.365108 -2.167880 -0.315039 14 Cl 14 1.9735 1.100 1.010556 1.812446 -0.619059 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006548 0.011744 -0.004008 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= 3885132. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 758 354. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 700 238. Error on total polarization charges = 0.00912 SCF Done: E(RB3LYP) = -618.047255677 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 0.009816842 0.017610384 -0.006014669 2 6 0.000568663 0.001024599 -0.000600109 3 1 -0.000011884 -0.000046718 0.000031508 4 1 -0.000032733 -0.000023955 0.000025680 5 1 -0.000046038 -0.000061187 -0.000193652 6 6 0.000807799 0.001018669 -0.000258949 7 1 -0.000023835 -0.000036519 -0.000009312 8 1 0.000162550 -0.000067863 0.000099092 9 1 -0.000034871 -0.000024431 0.000009952 10 6 0.000434704 0.001203636 -0.000250569 11 1 -0.000020135 -0.000057895 -0.000001456 12 1 -0.000006531 -0.000057792 0.000026606 13 1 -0.000156064 0.000094674 0.000109123 14 17 -0.011458468 -0.020575601 0.007026754 ------------------------------------------------------------------- Cartesian Forces: Max 0.020575601 RMS 0.005004848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024576960 RMS 0.003079565 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 --- 0.00368 0.00418 0.00420 0.02775 0.04978 Eigenvalues --- 0.05328 0.05335 0.05995 0.06001 0.06002 Eigenvalues --- 0.07858 0.07880 0.15711 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.16771 0.21088 0.21144 0.29074 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.20710508D-05 EMin= 3.68103181D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00372591 RMS(Int)= 0.00001940 Iteration 2 RMS(Cart)= 0.00002637 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001373 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 2.83665 -0.00064 0.00000 -0.00266 -0.00266 2.83399 R2 2.83670 -0.00064 0.00000 -0.00267 -0.00267 2.83403 R3 2.83671 -0.00063 0.00000 -0.00266 -0.00266 2.83404 R4 4.41440 -0.02458 0.00000 0.00000 0.00000 4.41440 R5 2.06317 0.00000 0.00000 -0.00019 -0.00019 2.06299 R6 2.06316 0.00000 0.00000 -0.00019 -0.00019 2.06296 R7 2.08064 -0.00000 0.00000 0.00050 0.00050 2.08114 R8 2.06314 0.00000 0.00000 -0.00019 -0.00019 2.06294 R9 2.08053 -0.00000 0.00000 0.00048 0.00048 2.08101 R10 2.06314 -0.00000 0.00000 -0.00019 -0.00019 2.06294 R11 2.06318 0.00000 0.00000 -0.00019 -0.00019 2.06299 R12 2.06315 0.00000 0.00000 -0.00019 -0.00019 2.06296 R13 2.08069 -0.00000 0.00000 0.00048 0.00048 2.08117 A1 2.03146 0.00011 0.00000 0.00371 0.00365 2.03511 A2 2.03194 0.00010 0.00000 0.00365 0.00359 2.03553 A3 1.76394 -0.00016 0.00000 -0.00583 -0.00582 1.75812 A4 2.03182 0.00010 0.00000 0.00366 0.00360 2.03541 A5 1.76345 -0.00017 0.00000 -0.00586 -0.00585 1.75760 A6 1.76411 -0.00016 0.00000 -0.00576 -0.00574 1.75837 A7 1.95446 0.00009 0.00000 0.00060 0.00060 1.95506 A8 1.95434 0.00009 0.00000 0.00062 0.00062 1.95496 A9 1.86689 -0.00034 0.00000 -0.00174 -0.00174 1.86515 A10 1.91839 -0.00001 0.00000 0.00124 0.00123 1.91963 A11 1.88335 0.00009 0.00000 -0.00045 -0.00045 1.88290 A12 1.88292 0.00009 0.00000 -0.00044 -0.00044 1.88248 A13 1.95454 0.00009 0.00000 0.00062 0.00062 1.95515 A14 1.86712 -0.00034 0.00000 -0.00175 -0.00175 1.86537 A15 1.95435 0.00009 0.00000 0.00065 0.00065 1.95500 A16 1.88287 0.00009 0.00000 -0.00049 -0.00049 1.88238 A17 1.91852 -0.00001 0.00000 0.00124 0.00124 1.91976 A18 1.88293 0.00009 0.00000 -0.00044 -0.00044 1.88249 A19 1.95434 0.00009 0.00000 0.00065 0.00065 1.95499 A20 1.95443 0.00008 0.00000 0.00062 0.00062 1.95504 A21 1.86711 -0.00034 0.00000 -0.00178 -0.00178 1.86533 A22 1.91836 -0.00001 0.00000 0.00125 0.00125 1.91960 A23 1.88322 0.00009 0.00000 -0.00044 -0.00045 1.88278 A24 1.88290 0.00009 0.00000 -0.00047 -0.00047 1.88243 D1 -2.97430 0.00019 0.00000 0.00758 0.00759 -2.96672 D2 -0.81031 0.00031 0.00000 0.01014 0.01015 -0.80016 D3 1.24899 0.00025 0.00000 0.00887 0.00888 1.25787 D4 0.80887 -0.00030 0.00000 -0.01023 -0.01023 0.79863 D5 2.97286 -0.00019 0.00000 -0.00767 -0.00768 2.96518 D6 -1.25103 -0.00025 0.00000 -0.00894 -0.00894 -1.25997 D7 -1.08320 -0.00006 0.00000 -0.00137 -0.00137 -1.08457 D8 1.08080 0.00005 0.00000 0.00119 0.00119 1.08198 D9 3.14010 -0.00000 0.00000 -0.00008 -0.00008 3.14002 D10 2.97290 -0.00019 0.00000 -0.00807 -0.00808 2.96482 D11 -1.25079 -0.00025 0.00000 -0.00941 -0.00941 -1.26021 D12 0.80867 -0.00031 0.00000 -0.01067 -0.01067 0.79800 D13 -0.81022 0.00030 0.00000 0.00973 0.00974 -0.80048 D14 1.24927 0.00025 0.00000 0.00840 0.00841 1.25767 D15 -2.97446 0.00019 0.00000 0.00714 0.00715 -2.96731 D16 1.08151 0.00006 0.00000 0.00086 0.00086 1.08237 D17 3.14100 0.00000 0.00000 -0.00047 -0.00047 3.14053 D18 -1.08272 -0.00006 0.00000 -0.00173 -0.00173 -1.08446 D19 -2.97487 0.00019 0.00000 0.00729 0.00730 -2.96757 D20 -0.81095 0.00031 0.00000 0.00990 0.00991 -0.80104 D21 1.24851 0.00025 0.00000 0.00857 0.00858 1.25709 D22 0.80843 -0.00031 0.00000 -0.01054 -0.01055 0.79788 D23 2.97235 -0.00019 0.00000 -0.00794 -0.00794 2.96441 D24 -1.25137 -0.00025 0.00000 -0.00926 -0.00927 -1.26064 D25 -1.08291 -0.00006 0.00000 -0.00161 -0.00161 -1.08452 D26 1.08101 0.00006 0.00000 0.00100 0.00100 1.08201 D27 3.14047 -0.00000 0.00000 -0.00033 -0.00033 3.14014 Item Value Threshold Converged? Maximum Force 0.000636 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.012994 0.001800 NO RMS Displacement 0.003723 0.001200 NO Predicted change in Energy=-2.607754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083242 -0.149666 0.051086 2 6 0 -0.008694 -0.015395 1.542887 3 1 0 1.022269 -0.003452 1.901706 4 1 0 -0.538708 0.869227 1.901051 5 1 0 -0.504688 -0.901715 1.968648 6 6 0 -1.430539 0.054728 -0.575120 7 1 0 -1.370987 0.116491 -1.663404 8 1 0 -2.038855 -0.827008 -0.319803 9 1 0 -1.936598 0.936876 -0.178323 10 6 0 0.798146 -1.188975 -0.575115 11 1 0 0.817285 -1.107363 -1.663578 12 1 0 1.815395 -1.154599 -0.180439 13 1 0 0.368825 -2.169803 -0.317164 14 17 0 1.006689 1.805585 -0.616703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499685 0.000000 3 H 2.160631 1.091686 0.000000 4 H 2.160546 1.091674 1.788356 0.000000 5 H 2.102436 1.101293 1.772839 1.772558 0.000000 6 C 1.499707 2.551962 3.486304 2.755030 2.871016 7 H 2.160696 3.486193 4.295587 3.736929 3.870274 8 H 2.102564 2.872261 3.870895 3.171726 2.756131 9 H 2.160585 2.754305 3.737061 2.506485 3.168638 10 C 1.499712 2.552296 2.755057 3.486369 2.872390 11 H 2.160603 3.486553 3.737899 4.295603 3.870784 12 H 2.160628 2.755891 2.507891 3.737682 3.172587 13 H 2.102600 2.871199 3.169140 3.870374 2.756085 14 Cl 2.336000 3.001799 3.100845 3.099048 4.037050 6 7 8 9 10 6 C 0.000000 7 H 1.091662 0.000000 8 H 1.101223 1.772428 0.000000 9 H 1.091663 1.788410 1.772500 0.000000 10 C 2.552221 2.755677 2.871372 3.486475 0.000000 11 H 2.754616 2.507261 3.168890 3.737481 1.091686 12 H 3.486306 3.737364 3.870656 4.295546 1.091672 13 H 2.872766 3.172767 2.756814 3.871137 1.101308 14 Cl 3.001218 3.098703 4.036586 3.099963 3.002100 11 12 13 14 11 H 0.000000 12 H 1.788339 0.000000 13 H 1.772773 1.772540 0.000000 14 Cl 3.101142 3.099519 4.037363 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): 4.4341578 2.4541823 2.4539778 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 227.0392340109 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.083242 -0.149666 0.051086 2 C 2 1.9255 1.100 -0.008694 -0.015395 1.542887 3 H 3 1.4430 1.100 1.022269 -0.003452 1.901706 4 H 4 1.4430 1.100 -0.538708 0.869227 1.901051 5 H 5 1.4430 1.100 -0.504688 -0.901715 1.968648 6 C 6 1.9255 1.100 -1.430539 0.054728 -0.575120 7 H 7 1.4430 1.100 -1.370987 0.116491 -1.663404 8 H 8 1.4430 1.100 -2.038855 -0.827008 -0.319803 9 H 9 1.4430 1.100 -1.936598 0.936876 -0.178323 10 C 10 1.9255 1.100 0.798146 -1.188975 -0.575115 11 H 11 1.4430 1.100 0.817285 -1.107363 -1.663578 12 H 12 1.4430 1.100 1.815395 -1.154599 -0.180439 13 H 13 1.4430 1.100 0.368825 -2.169803 -0.317164 14 Cl 14 1.9735 1.100 1.006689 1.805585 -0.616703 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002907 -0.005166 0.001774 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= 3885132. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1112. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 758 354. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1112. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-15 for 871 609. Error on total polarization charges = 0.00912 SCF Done: E(RB3LYP) = -618.047282235 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 0.010981303 0.019703010 -0.006728127 2 6 0.000009462 0.000023131 -0.000002974 3 1 -0.000004268 -0.000004058 0.000004624 4 1 -0.000001567 0.000004091 -0.000001817 5 1 -0.000009087 0.000003501 -0.000002397 6 6 0.000011689 0.000028131 -0.000013477 7 1 0.000007064 0.000003488 -0.000005472 8 1 0.000000055 0.000005772 -0.000005137 9 1 0.000004968 0.000008037 -0.000007007 10 6 0.000012732 0.000012912 -0.000005362 11 1 0.000001848 -0.000007560 0.000003398 12 1 -0.000002845 -0.000010872 0.000007675 13 1 -0.000007140 -0.000001643 0.000005184 14 17 -0.011004215 -0.019767939 0.006750887 ------------------------------------------------------------------- Cartesian Forces: Max 0.019767939 RMS 0.005144361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023610133 RMS 0.002951269 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= -2.66D-05 DEPred=-2.61D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-02 DXNew= 5.0454D-01 1.2161D-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 --- 0.00368 0.00418 0.00420 0.02709 0.04974 Eigenvalues --- 0.05318 0.05326 0.06006 0.06012 0.06013 Eigenvalues --- 0.07899 0.07921 0.15702 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16037 Eigenvalues --- 0.16764 0.21250 0.21307 0.29101 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68095009D-03 Quartic linear search produced a step of 0.02222. Iteration 1 RMS(Cart)= 0.00012185 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 2.83399 -0.00000 -0.00006 0.00004 -0.00001 2.83398 R2 2.83403 -0.00000 -0.00006 0.00005 -0.00001 2.83402 R3 2.83404 0.00000 -0.00006 0.00005 -0.00001 2.83404 R4 4.41440 -0.02361 0.00000 0.00000 0.00000 4.41440 R5 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06299 R6 2.06296 0.00000 -0.00000 0.00000 -0.00000 2.06296 R7 2.08114 -0.00000 0.00001 -0.00000 0.00001 2.08115 R8 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R9 2.08101 0.00000 0.00001 0.00000 0.00001 2.08102 R10 2.06294 0.00000 -0.00000 0.00000 -0.00000 2.06294 R11 2.06299 0.00000 -0.00000 0.00000 -0.00000 2.06298 R12 2.06296 0.00000 -0.00000 0.00000 -0.00000 2.06296 R13 2.08117 -0.00000 0.00001 -0.00000 0.00001 2.08118 A1 2.03511 0.00000 0.00008 0.00002 0.00010 2.03521 A2 2.03553 0.00000 0.00008 0.00001 0.00008 2.03561 A3 1.75812 -0.00000 -0.00013 -0.00002 -0.00015 1.75797 A4 2.03541 0.00000 0.00008 0.00001 0.00009 2.03550 A5 1.75760 -0.00000 -0.00013 -0.00002 -0.00015 1.75746 A6 1.75837 -0.00000 -0.00013 -0.00002 -0.00015 1.75822 A7 1.95506 0.00000 0.00001 -0.00000 0.00001 1.95507 A8 1.95496 0.00000 0.00001 -0.00001 0.00001 1.95496 A9 1.86515 -0.00000 -0.00004 0.00003 -0.00001 1.86515 A10 1.91963 -0.00000 0.00003 -0.00001 0.00002 1.91964 A11 1.88290 0.00000 -0.00001 -0.00001 -0.00002 1.88288 A12 1.88248 0.00000 -0.00001 -0.00000 -0.00001 1.88247 A13 1.95515 0.00000 0.00001 -0.00001 0.00000 1.95516 A14 1.86537 -0.00000 -0.00004 0.00003 -0.00001 1.86536 A15 1.95500 0.00000 0.00001 -0.00000 0.00001 1.95501 A16 1.88238 0.00000 -0.00001 -0.00001 -0.00002 1.88236 A17 1.91976 -0.00000 0.00003 -0.00001 0.00001 1.91977 A18 1.88249 0.00000 -0.00001 0.00000 -0.00001 1.88248 A19 1.95499 0.00000 0.00001 -0.00000 0.00001 1.95500 A20 1.95504 0.00000 0.00001 -0.00000 0.00001 1.95505 A21 1.86533 -0.00000 -0.00004 0.00004 -0.00000 1.86532 A22 1.91960 -0.00000 0.00003 -0.00001 0.00002 1.91962 A23 1.88278 0.00000 -0.00001 -0.00000 -0.00001 1.88277 A24 1.88243 -0.00000 -0.00001 -0.00002 -0.00003 1.88241 D1 -2.96672 0.00001 0.00017 0.00001 0.00018 -2.96653 D2 -0.80016 0.00001 0.00023 -0.00001 0.00022 -0.79995 D3 1.25787 0.00001 0.00020 0.00001 0.00020 1.25807 D4 0.79863 -0.00001 -0.00023 -0.00004 -0.00027 0.79836 D5 2.96518 -0.00001 -0.00017 -0.00006 -0.00024 2.96495 D6 -1.25997 -0.00001 -0.00020 -0.00005 -0.00025 -1.26022 D7 -1.08457 -0.00000 -0.00003 -0.00001 -0.00004 -1.08461 D8 1.08198 0.00000 0.00003 -0.00003 -0.00001 1.08198 D9 3.14002 0.00000 -0.00000 -0.00002 -0.00002 3.13999 D10 2.96482 -0.00001 -0.00018 -0.00012 -0.00030 2.96452 D11 -1.26021 -0.00001 -0.00021 -0.00012 -0.00033 -1.26053 D12 0.79800 -0.00001 -0.00024 -0.00010 -0.00033 0.79766 D13 -0.80048 0.00001 0.00022 -0.00007 0.00015 -0.80033 D14 1.25767 0.00001 0.00019 -0.00006 0.00012 1.25780 D15 -2.96731 0.00001 0.00016 -0.00004 0.00012 -2.96719 D16 1.08237 0.00000 0.00002 -0.00010 -0.00008 1.08229 D17 3.14053 -0.00000 -0.00001 -0.00009 -0.00010 3.14043 D18 -1.08446 -0.00000 -0.00004 -0.00007 -0.00011 -1.08456 D19 -2.96757 0.00001 0.00016 -0.00000 0.00016 -2.96741 D20 -0.80104 0.00001 0.00022 -0.00002 0.00020 -0.80084 D21 1.25709 0.00001 0.00019 -0.00002 0.00017 1.25726 D22 0.79788 -0.00001 -0.00023 -0.00006 -0.00030 0.79759 D23 2.96441 -0.00001 -0.00018 -0.00008 -0.00026 2.96415 D24 -1.26064 -0.00001 -0.00021 -0.00008 -0.00029 -1.26093 D25 -1.08452 -0.00000 -0.00004 -0.00004 -0.00007 -1.08459 D26 1.08201 0.00000 0.00002 -0.00005 -0.00003 1.08198 D27 3.14014 -0.00000 -0.00001 -0.00005 -0.00006 3.14008 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.422127D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4997 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4997 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4997 -DE/DX = 0.0 ! ! R4 R(1,14) 2.336 -DE/DX = -0.0236 ! ! R5 R(2,3) 1.0917 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0917 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1013 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1012 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0917 -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) 1.1013 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.6034 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.6273 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.733 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.6205 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.7033 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.7472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0168 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0107 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.8654 -DE/DX = 0.0 ! ! A10 A(3,2,4) 109.9865 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8821 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.858 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0221 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.8776 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.013 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8524 -DE/DX = 0.0 ! ! A17 A(7,6,9) 109.9941 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8587 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0126 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0156 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.8753 -DE/DX = 0.0 ! ! A22 A(11,10,12) 109.9851 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8752 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8555 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.9803 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.8461 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 72.0706 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 45.7583 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 169.8925 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -72.1909 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.1411 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 61.9931 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9097 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.8719 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.2045 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 45.7218 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.8642 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 72.0595 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -170.0143 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0153 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.9389 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.1348 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.0293 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -45.8964 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.026 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 45.7154 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 169.8483 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -72.2293 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.1383 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9946 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.917 -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 -0.084278 -0.151515 0.051720 2 6 0 -0.009617 -0.017049 1.543490 3 1 0 1.021368 -0.005106 1.902242 4 1 0 -0.539591 0.867623 1.901584 5 1 0 -0.505609 -0.903306 1.969398 6 6 0 -1.431500 0.053073 -0.574570 7 1 0 -1.371857 0.114954 -1.662842 8 1 0 -2.039909 -0.828654 -0.319416 9 1 0 -1.937531 0.935204 -0.177702 10 6 0 0.797233 -1.190669 -0.574554 11 1 0 0.816322 -1.109025 -1.663014 12 1 0 1.814485 -1.156191 -0.179899 13 1 0 0.368056 -2.171570 -0.316627 14 17 0 1.018726 1.827164 -0.624080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499678 0.000000 3 H 2.160630 1.091685 0.000000 4 H 2.160544 1.091673 1.788365 0.000000 5 H 2.102427 1.101298 1.772832 1.772553 0.000000 6 C 1.499700 2.552027 3.486336 2.755055 2.871186 7 H 2.160691 3.486214 4.295552 3.736885 3.870454 8 H 2.102558 2.872491 3.871100 3.171932 2.756505 9 H 2.160587 2.754294 3.737035 2.506438 3.168684 10 C 1.499707 2.552352 2.755053 3.486391 2.872572 11 H 2.160607 3.486582 3.737878 4.295579 3.870949 12 H 2.160630 2.755914 2.507856 3.737656 3.172737 13 H 2.102596 2.871347 3.169189 3.870527 2.756391 14 Cl 2.364000 3.026049 3.120821 3.118982 4.062659 6 7 8 9 10 6 C 0.000000 7 H 1.091661 0.000000 8 H 1.101231 1.772423 0.000000 9 H 1.091662 1.788418 1.772501 0.000000 10 C 2.552282 2.755716 2.871502 3.486511 0.000000 11 H 2.754612 2.507240 3.168899 3.737477 1.091685 12 H 3.486331 3.737339 3.870800 4.295528 1.091670 13 H 2.872973 3.172977 2.757123 3.871315 1.101312 14 Cl 3.025468 3.118586 4.062197 3.119984 3.026356 11 12 13 14 11 H 0.000000 12 H 1.788347 0.000000 13 H 1.772768 1.772525 0.000000 14 Cl 3.121147 3.119446 4.062977 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): 4.4339566 2.4175189 2.4173249 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 226.1786887389 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.084278 -0.151515 0.051720 2 C 2 1.9255 1.100 -0.009617 -0.017049 1.543490 3 H 3 1.4430 1.100 1.021368 -0.005106 1.902242 4 H 4 1.4430 1.100 -0.539591 0.867623 1.901584 5 H 5 1.4430 1.100 -0.505609 -0.903306 1.969398 6 C 6 1.9255 1.100 -1.431500 0.053073 -0.574570 7 H 7 1.4430 1.100 -1.371857 0.114954 -1.662842 8 H 8 1.4430 1.100 -2.039909 -0.828654 -0.319416 9 H 9 1.4430 1.100 -1.937531 0.935204 -0.177702 10 C 10 1.9255 1.100 0.797233 -1.190669 -0.574554 11 H 11 1.4430 1.100 0.816322 -1.109025 -1.663014 12 H 12 1.4430 1.100 1.814485 -1.156191 -0.179899 13 H 13 1.4430 1.100 0.368056 -2.171570 -0.316627 14 Cl 14 1.9735 1.100 1.018726 1.827164 -0.624080 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006553 0.011756 -0.004016 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= 3905643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1133 1090. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1119 547. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -618.046017588 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.009686426 0.017375743 -0.005933951 2 6 0.000550440 0.000993368 -0.000595762 3 1 -0.000011281 -0.000048484 0.000032803 4 1 -0.000035352 -0.000024805 0.000027228 5 1 -0.000047212 -0.000059886 -0.000187000 6 6 0.000795337 0.000986703 -0.000246024 7 1 -0.000022827 -0.000037711 -0.000011288 8 1 0.000156858 -0.000064769 0.000093535 9 1 -0.000034404 -0.000022049 0.000009619 10 6 0.000414676 0.001177211 -0.000237510 11 1 -0.000019725 -0.000058740 -0.000002655 12 1 -0.000004307 -0.000056019 0.000029500 13 1 -0.000151832 0.000090571 0.000105425 14 17 -0.011276797 -0.020251133 0.006916080 ------------------------------------------------------------------- Cartesian Forces: Max 0.020251133 RMS 0.004930773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024188975 RMS 0.003030736 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 --- 0.00368 0.00418 0.00420 0.02709 0.04974 Eigenvalues --- 0.05318 0.05326 0.06006 0.06012 0.06013 Eigenvalues --- 0.07900 0.07922 0.15702 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16764 0.21255 0.21311 0.29101 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.95801434D-05 EMin= 3.68095353D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365688 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00002527 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001320 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 2.83398 -0.00062 0.00000 -0.00259 -0.00259 2.83139 R2 2.83402 -0.00062 0.00000 -0.00260 -0.00260 2.83143 R3 2.83404 -0.00062 0.00000 -0.00259 -0.00259 2.83144 R4 4.46731 -0.02419 0.00000 0.00000 0.00000 4.46731 R5 2.06299 0.00000 0.00000 -0.00018 -0.00018 2.06281 R6 2.06296 0.00000 0.00000 -0.00018 -0.00018 2.06278 R7 2.08115 -0.00000 0.00000 0.00049 0.00049 2.08164 R8 2.06294 0.00000 0.00000 -0.00019 -0.00019 2.06275 R9 2.08102 -0.00001 0.00000 0.00047 0.00047 2.08149 R10 2.06294 0.00000 0.00000 -0.00018 -0.00018 2.06276 R11 2.06298 0.00000 0.00000 -0.00018 -0.00018 2.06281 R12 2.06296 0.00001 0.00000 -0.00018 -0.00018 2.06278 R13 2.08118 -0.00000 0.00000 0.00047 0.00047 2.08165 A1 2.03521 0.00010 0.00000 0.00355 0.00349 2.03870 A2 2.03561 0.00009 0.00000 0.00347 0.00341 2.03902 A3 1.75797 -0.00015 0.00000 -0.00571 -0.00570 1.75228 A4 2.03550 0.00010 0.00000 0.00350 0.00344 2.03894 A5 1.75746 -0.00016 0.00000 -0.00577 -0.00575 1.75171 A6 1.75822 -0.00015 0.00000 -0.00566 -0.00565 1.75258 A7 1.95507 0.00008 0.00000 0.00059 0.00059 1.95566 A8 1.95496 0.00009 0.00000 0.00062 0.00062 1.95559 A9 1.86515 -0.00033 0.00000 -0.00170 -0.00170 1.86345 A10 1.91964 -0.00001 0.00000 0.00123 0.00123 1.92088 A11 1.88288 0.00008 0.00000 -0.00047 -0.00047 1.88241 A12 1.88247 0.00008 0.00000 -0.00047 -0.00047 1.88200 A13 1.95516 0.00008 0.00000 0.00060 0.00060 1.95576 A14 1.86536 -0.00033 0.00000 -0.00169 -0.00169 1.86367 A15 1.95501 0.00009 0.00000 0.00063 0.00063 1.95564 A16 1.88236 0.00008 0.00000 -0.00051 -0.00051 1.88185 A17 1.91977 -0.00001 0.00000 0.00123 0.00122 1.92100 A18 1.88248 0.00008 0.00000 -0.00044 -0.00044 1.88204 A19 1.95500 0.00009 0.00000 0.00065 0.00065 1.95565 A20 1.95505 0.00008 0.00000 0.00059 0.00059 1.95564 A21 1.86532 -0.00033 0.00000 -0.00173 -0.00173 1.86360 A22 1.91962 -0.00001 0.00000 0.00124 0.00124 1.92086 A23 1.88277 0.00008 0.00000 -0.00046 -0.00046 1.88230 A24 1.88241 0.00009 0.00000 -0.00048 -0.00048 1.88193 D1 -2.96653 0.00018 0.00000 0.00746 0.00746 -2.95907 D2 -0.79995 0.00030 0.00000 0.01001 0.01002 -0.78993 D3 1.25807 0.00024 0.00000 0.00875 0.00875 1.26682 D4 0.79836 -0.00030 0.00000 -0.01016 -0.01017 0.78819 D5 2.96495 -0.00018 0.00000 -0.00761 -0.00761 2.95734 D6 -1.26022 -0.00024 0.00000 -0.00887 -0.00888 -1.26910 D7 -1.08461 -0.00006 0.00000 -0.00140 -0.00140 -1.08601 D8 1.08198 0.00005 0.00000 0.00116 0.00116 1.08314 D9 3.13999 -0.00000 0.00000 -0.00011 -0.00011 3.13989 D10 2.96452 -0.00018 0.00000 -0.00793 -0.00794 2.95658 D11 -1.26053 -0.00024 0.00000 -0.00926 -0.00927 -1.26980 D12 0.79766 -0.00030 0.00000 -0.01049 -0.01050 0.78717 D13 -0.80033 0.00029 0.00000 0.00968 0.00968 -0.79065 D14 1.25780 0.00024 0.00000 0.00835 0.00835 1.26615 D15 -2.96719 0.00018 0.00000 0.00712 0.00712 -2.96007 D16 1.08229 0.00006 0.00000 0.00089 0.00089 1.08318 D17 3.14043 0.00000 0.00000 -0.00044 -0.00044 3.13999 D18 -1.08456 -0.00006 0.00000 -0.00167 -0.00167 -1.08623 D19 -2.96741 0.00018 0.00000 0.00712 0.00713 -2.96029 D20 -0.80084 0.00030 0.00000 0.00971 0.00971 -0.79113 D21 1.25726 0.00024 0.00000 0.00839 0.00839 1.26565 D22 0.79759 -0.00030 0.00000 -0.01052 -0.01053 0.78706 D23 2.96415 -0.00019 0.00000 -0.00794 -0.00794 2.95621 D24 -1.26093 -0.00024 0.00000 -0.00926 -0.00926 -1.27019 D25 -1.08459 -0.00006 0.00000 -0.00167 -0.00168 -1.08626 D26 1.08198 0.00006 0.00000 0.00091 0.00091 1.08289 D27 3.14008 -0.00000 0.00000 -0.00041 -0.00041 3.13968 Item Value Threshold Converged? Maximum Force 0.000620 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.012735 0.001800 NO RMS Displacement 0.003654 0.001200 NO Predicted change in Energy=-2.482903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088055 -0.158254 0.054027 2 6 0 -0.009302 -0.016507 1.543535 3 1 0 1.022353 -0.004129 1.900056 4 1 0 -0.539050 0.869068 1.899428 5 1 0 -0.504662 -0.901429 1.973607 6 6 0 -1.431385 0.053678 -0.574883 7 1 0 -1.369321 0.116423 -1.662873 8 1 0 -2.043216 -0.826740 -0.322327 9 1 0 -1.935477 0.936343 -0.177004 10 6 0 0.797619 -1.190331 -0.574787 11 1 0 0.815620 -1.106797 -1.663026 12 1 0 1.814483 -1.153406 -0.179617 13 1 0 0.371769 -2.173426 -0.318634 14 17 0 1.014924 1.820439 -0.621774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498308 0.000000 3 H 2.159764 1.091591 0.000000 4 H 2.159697 1.091575 1.788981 0.000000 5 H 2.100157 1.101558 1.772663 1.772384 0.000000 6 C 1.498326 2.552439 3.485613 2.753787 2.875039 7 H 2.159823 3.485451 4.292912 3.734409 3.873970 8 H 2.100279 2.876582 3.874711 3.174031 2.764786 9 H 2.159742 2.752877 3.734625 2.503219 3.170137 10 C 1.498335 2.552699 2.753621 3.485620 2.876406 11 H 2.159777 3.485866 3.735528 4.293047 3.874329 12 H 2.159761 2.754629 2.504665 3.735230 3.174634 13 H 2.100293 2.874923 3.170440 3.873778 2.764141 14 Cl 2.364000 3.018605 3.112672 3.110691 4.056318 6 7 8 9 10 6 C 0.000000 7 H 1.091563 0.000000 8 H 1.101479 1.772216 0.000000 9 H 1.091565 1.789024 1.772339 0.000000 10 C 2.552649 2.754481 2.875113 3.485798 0.000000 11 H 2.753143 2.504044 3.169993 3.735134 1.091589 12 H 3.485534 3.734852 3.874135 4.292931 1.091575 13 H 2.876981 3.175181 2.765091 3.874804 1.101561 14 Cl 3.017959 3.110014 4.055792 3.111963 3.018968 11 12 13 14 11 H 0.000000 12 H 1.788967 0.000000 13 H 1.772595 1.772341 0.000000 14 Cl 3.113301 3.111037 4.056661 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): 4.4327464 2.4269747 2.4268189 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 226.4006288495 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.088055 -0.158254 0.054027 2 C 2 1.9255 1.100 -0.009302 -0.016507 1.543535 3 H 3 1.4430 1.100 1.022353 -0.004129 1.900056 4 H 4 1.4430 1.100 -0.539050 0.869068 1.899428 5 H 5 1.4430 1.100 -0.504662 -0.901429 1.973607 6 C 6 1.9255 1.100 -1.431385 0.053678 -0.574883 7 H 7 1.4430 1.100 -1.369321 0.116423 -1.662873 8 H 8 1.4430 1.100 -2.043216 -0.826740 -0.322327 9 H 9 1.4430 1.100 -1.935477 0.936343 -0.177004 10 C 10 1.9255 1.100 0.797619 -1.190331 -0.574787 11 H 11 1.4430 1.100 0.815620 -1.106797 -1.663026 12 H 12 1.4430 1.100 1.814483 -1.153406 -0.179617 13 H 13 1.4430 1.100 0.371769 -2.173426 -0.318634 14 Cl 14 1.9735 1.100 1.014924 1.820439 -0.621774 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002856 -0.005061 0.001736 Rot= 1.000000 0.000000 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= 3905643. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1141. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 762 354. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 701 238. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -618.046042835 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 0.010824867 0.019422408 -0.006632678 2 6 0.000007428 0.000020471 -0.000003024 3 1 -0.000005531 -0.000004392 0.000005505 4 1 -0.000002599 0.000004308 -0.000001939 5 1 -0.000010489 0.000003117 -0.000002936 6 6 0.000011535 0.000026546 -0.000013115 7 1 0.000008296 0.000004387 -0.000006440 8 1 -0.000000172 0.000005908 -0.000005831 9 1 0.000005065 0.000007419 -0.000007956 10 6 0.000012142 0.000011858 -0.000003840 11 1 0.000003088 -0.000007240 0.000003880 12 1 -0.000002819 -0.000011157 0.000008984 13 1 -0.000007106 -0.000001690 0.000005251 14 17 -0.010843703 -0.019481944 0.006654139 ------------------------------------------------------------------- Cartesian Forces: Max 0.019481944 RMS 0.005070485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023268205 RMS 0.002908527 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= -2.52D-05 DEPred=-2.48D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 5.0454D-01 1.2012D-01 Trust test= 1.02D+00 RLast= 4.00D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02651 0.04970 Eigenvalues --- 0.05308 0.05316 0.06017 0.06022 0.06024 Eigenvalues --- 0.07940 0.07961 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16754 0.21415 0.21472 0.29123 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68084053D-03 Quartic linear search produced a step of 0.02047. Iteration 1 RMS(Cart)= 0.00011209 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000028 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 2.83139 -0.00000 -0.00005 0.00004 -0.00001 2.83138 R2 2.83143 0.00000 -0.00005 0.00004 -0.00001 2.83142 R3 2.83144 0.00000 -0.00005 0.00005 -0.00001 2.83144 R4 4.46731 -0.02327 0.00000 0.00000 0.00000 4.46731 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 2.08164 -0.00000 0.00001 -0.00000 0.00001 2.08165 R8 2.06275 0.00000 -0.00000 0.00000 0.00000 2.06275 R9 2.08149 0.00000 0.00001 0.00000 0.00001 2.08151 R10 2.06276 0.00000 -0.00000 0.00000 -0.00000 2.06276 R11 2.06281 0.00000 -0.00000 0.00000 -0.00000 2.06280 R12 2.06278 0.00000 -0.00000 0.00000 -0.00000 2.06277 R13 2.08165 -0.00000 0.00001 -0.00000 0.00001 2.08166 A1 2.03870 0.00000 0.00007 0.00001 0.00008 2.03879 A2 2.03902 0.00000 0.00007 0.00000 0.00007 2.03910 A3 1.75228 -0.00000 -0.00012 -0.00002 -0.00013 1.75214 A4 2.03894 0.00000 0.00007 0.00001 0.00008 2.03903 A5 1.75171 -0.00000 -0.00012 -0.00001 -0.00013 1.75158 A6 1.75258 -0.00000 -0.00012 -0.00002 -0.00013 1.75244 A7 1.95566 0.00000 0.00001 -0.00000 0.00001 1.95567 A8 1.95559 0.00000 0.00001 -0.00001 0.00001 1.95559 A9 1.86345 -0.00000 -0.00003 0.00002 -0.00001 1.86344 A10 1.92088 -0.00000 0.00003 -0.00001 0.00002 1.92089 A11 1.88241 0.00000 -0.00001 -0.00000 -0.00001 1.88240 A12 1.88200 0.00000 -0.00001 -0.00000 -0.00001 1.88199 A13 1.95576 0.00000 0.00001 -0.00001 0.00001 1.95576 A14 1.86367 -0.00000 -0.00003 0.00003 -0.00001 1.86366 A15 1.95564 0.00000 0.00001 -0.00000 0.00001 1.95565 A16 1.88185 0.00000 -0.00001 -0.00000 -0.00001 1.88184 A17 1.92100 -0.00000 0.00003 -0.00001 0.00001 1.92101 A18 1.88204 0.00000 -0.00001 -0.00000 -0.00001 1.88203 A19 1.95565 0.00000 0.00001 -0.00000 0.00001 1.95566 A20 1.95564 0.00000 0.00001 -0.00000 0.00001 1.95565 A21 1.86360 -0.00000 -0.00004 0.00003 -0.00001 1.86359 A22 1.92086 -0.00000 0.00003 -0.00001 0.00002 1.92087 A23 1.88230 0.00000 -0.00001 -0.00000 -0.00001 1.88229 A24 1.88193 -0.00000 -0.00001 -0.00002 -0.00003 1.88190 D1 -2.95907 0.00000 0.00015 -0.00001 0.00015 -2.95893 D2 -0.78993 0.00001 0.00021 -0.00003 0.00018 -0.78975 D3 1.26682 0.00001 0.00018 -0.00002 0.00016 1.26699 D4 0.78819 -0.00001 -0.00021 -0.00006 -0.00027 0.78792 D5 2.95734 -0.00001 -0.00016 -0.00008 -0.00023 2.95710 D6 -1.26910 -0.00001 -0.00018 -0.00007 -0.00025 -1.26935 D7 -1.08601 -0.00000 -0.00003 -0.00003 -0.00006 -1.08606 D8 1.08314 0.00000 0.00002 -0.00005 -0.00002 1.08312 D9 3.13989 0.00000 -0.00000 -0.00004 -0.00004 3.13985 D10 2.95658 -0.00001 -0.00016 -0.00014 -0.00030 2.95628 D11 -1.26980 -0.00001 -0.00019 -0.00013 -0.00032 -1.27012 D12 0.78717 -0.00001 -0.00021 -0.00012 -0.00033 0.78683 D13 -0.79065 0.00001 0.00020 -0.00009 0.00010 -0.79055 D14 1.26615 0.00000 0.00017 -0.00008 0.00009 1.26624 D15 -2.96007 0.00000 0.00015 -0.00007 0.00007 -2.95999 D16 1.08318 0.00000 0.00002 -0.00012 -0.00010 1.08308 D17 3.13999 -0.00000 -0.00001 -0.00011 -0.00012 3.13987 D18 -1.08623 -0.00000 -0.00003 -0.00010 -0.00013 -1.08636 D19 -2.96029 0.00000 0.00015 0.00002 0.00016 -2.96012 D20 -0.79113 0.00001 0.00020 0.00001 0.00020 -0.79093 D21 1.26565 0.00001 0.00017 0.00000 0.00017 1.26583 D22 0.78706 -0.00001 -0.00022 -0.00003 -0.00025 0.78681 D23 2.95621 -0.00000 -0.00016 -0.00005 -0.00021 2.95601 D24 -1.27019 -0.00001 -0.00019 -0.00005 -0.00024 -1.27042 D25 -1.08626 -0.00000 -0.00003 -0.00001 -0.00005 -1.08631 D26 1.08289 0.00000 0.00002 -0.00002 -0.00001 1.08288 D27 3.13968 -0.00000 -0.00001 -0.00003 -0.00004 3.13964 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.153441D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4983 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4983 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4983 -DE/DX = 0.0 ! ! R4 R(1,14) 2.364 -DE/DX = -0.0233 ! ! R5 R(2,3) 1.0916 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1016 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0916 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1015 -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) 1.1016 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.8091 -DE/DX = 0.0 ! ! A2 A(2,1,10) 116.8275 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.398 -DE/DX = 0.0 ! ! A4 A(6,1,10) 116.8228 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.3653 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.4152 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0513 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0468 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.7678 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.0581 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8541 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8306 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0566 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.7803 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0499 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.8223 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.0651 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.833 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0505 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0501 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.7762 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.0571 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8481 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.8265 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.5423 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.2594 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 72.5836 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 45.16 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 169.4429 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -72.7141 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.2236 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.0593 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9023 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 169.3997 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -72.7542 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 45.1013 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.3009 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 72.5452 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -169.5994 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0619 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.908 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.2366 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.6118 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -45.3285 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.5166 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 45.0952 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 169.3786 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -72.7763 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.2383 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.045 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8902 -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 -0.089081 -0.160085 0.054652 2 6 0 -0.010224 -0.018159 1.544129 3 1 0 1.021450 -0.005800 1.900593 4 1 0 -0.539921 0.867474 1.899955 5 1 0 -0.505600 -0.903014 1.974333 6 6 0 -1.432346 0.052019 -0.574328 7 1 0 -1.370204 0.114895 -1.662305 8 1 0 -2.044248 -0.828405 -0.321932 9 1 0 -1.936427 0.934649 -0.176361 10 6 0 0.796706 -1.192023 -0.574223 11 1 0 0.814679 -1.108454 -1.662460 12 1 0 1.813567 -1.155018 -0.179056 13 1 0 0.370976 -2.175181 -0.318102 14 17 0 1.026971 1.842034 -0.629168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498300 0.000000 3 H 2.159764 1.091591 0.000000 4 H 2.159694 1.091575 1.788990 0.000000 5 H 2.100145 1.101563 1.772657 1.772382 0.000000 6 C 1.498321 2.552492 3.485641 2.753809 2.875173 7 H 2.159822 3.485465 4.292880 3.734359 3.874121 8 H 2.100273 2.876793 3.874894 3.174238 2.765111 9 H 2.159745 2.752851 3.734598 2.503165 3.170136 10 C 1.498331 2.552745 2.753607 3.485635 2.876572 11 H 2.159782 3.485889 3.735498 4.293021 3.874481 12 H 2.159764 2.754638 2.504614 3.735193 3.174764 13 H 2.100288 2.875058 3.170479 3.873920 2.764426 14 Cl 2.392000 3.042912 3.132765 3.130716 4.081946 6 7 8 9 10 6 C 0.000000 7 H 1.091563 0.000000 8 H 1.101487 1.772216 0.000000 9 H 1.091564 1.789031 1.772337 0.000000 10 C 2.552707 2.754534 2.875220 3.485835 0.000000 11 H 2.753153 2.504056 3.170001 3.735150 1.091589 12 H 3.485560 3.734850 3.874252 4.292921 1.091573 13 H 2.877158 3.175380 2.765344 3.874950 1.101565 14 Cl 3.042269 3.129988 4.081424 3.132109 3.043278 11 12 13 14 11 H 0.000000 12 H 1.788975 0.000000 13 H 1.772590 1.772325 0.000000 14 Cl 3.133391 3.131079 4.082292 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): 4.4325726 2.3908100 2.3906599 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 225.5510311634 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.089081 -0.160085 0.054652 2 C 2 1.9255 1.100 -0.010224 -0.018159 1.544129 3 H 3 1.4430 1.100 1.021450 -0.005800 1.900593 4 H 4 1.4430 1.100 -0.539921 0.867474 1.899955 5 H 5 1.4430 1.100 -0.505600 -0.903014 1.974333 6 C 6 1.9255 1.100 -1.432346 0.052019 -0.574328 7 H 7 1.4430 1.100 -1.370204 0.114895 -1.662305 8 H 8 1.4430 1.100 -2.044248 -0.828405 -0.321932 9 H 9 1.4430 1.100 -1.936427 0.934649 -0.176361 10 C 10 1.9255 1.100 0.796706 -1.192023 -0.574223 11 H 11 1.4430 1.100 0.814679 -1.108454 -1.662460 12 H 12 1.4430 1.100 1.813567 -1.155018 -0.179056 13 H 13 1.4430 1.100 0.370976 -2.175181 -0.318102 14 Cl 14 1.9735 1.100 1.026971 1.842034 -0.629168 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006562 0.011769 -0.004025 Rot= 1.000000 0.000002 -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= 3912492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 233 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1126. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 891 601. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -618.044798782 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 0.009531303 0.017097241 -0.005839506 2 6 0.000532011 0.000961711 -0.000590496 3 1 -0.000010681 -0.000049782 0.000033959 4 1 -0.000038105 -0.000025508 0.000028627 5 1 -0.000047639 -0.000058289 -0.000180314 6 6 0.000782627 0.000955093 -0.000233959 7 1 -0.000021111 -0.000038592 -0.000013457 8 1 0.000151350 -0.000062514 0.000088430 9 1 -0.000033628 -0.000018971 0.000009513 10 6 0.000395383 0.001151227 -0.000225416 11 1 -0.000019038 -0.000058854 -0.000003835 12 1 -0.000001572 -0.000052820 0.000031439 13 1 -0.000146712 0.000086807 0.000101917 14 17 -0.011074188 -0.019886749 0.006793096 ------------------------------------------------------------------- Cartesian Forces: Max 0.019886749 RMS 0.004846026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023754292 RMS 0.002976107 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 --- 0.00368 0.00418 0.00420 0.02650 0.04970 Eigenvalues --- 0.05308 0.05316 0.06017 0.06022 0.06024 Eigenvalues --- 0.07941 0.07962 0.15691 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16038 Eigenvalues --- 0.16754 0.21418 0.21475 0.29123 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.72656300D-05 EMin= 3.68084405D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359469 RMS(Int)= 0.00001794 Iteration 2 RMS(Cart)= 0.00002424 RMS(Int)= 0.00001269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001269 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 2.83138 -0.00060 0.00000 -0.00252 -0.00252 2.82886 R2 2.83142 -0.00061 0.00000 -0.00253 -0.00253 2.82889 R3 2.83144 -0.00060 0.00000 -0.00252 -0.00252 2.82891 R4 4.52022 -0.02375 0.00000 0.00000 0.00000 4.52022 R5 2.06281 0.00001 0.00000 -0.00017 -0.00017 2.06264 R6 2.06278 0.00000 0.00000 -0.00017 -0.00017 2.06260 R7 2.08165 -0.00000 0.00000 0.00048 0.00048 2.08213 R8 2.06275 0.00000 0.00000 -0.00018 -0.00018 2.06258 R9 2.08151 -0.00001 0.00000 0.00047 0.00047 2.08198 R10 2.06276 0.00000 0.00000 -0.00017 -0.00017 2.06258 R11 2.06280 0.00000 0.00000 -0.00017 -0.00017 2.06263 R12 2.06277 0.00001 0.00000 -0.00017 -0.00017 2.06261 R13 2.08166 -0.00000 0.00000 0.00046 0.00046 2.08212 A1 2.03879 0.00009 0.00000 0.00339 0.00334 2.04213 A2 2.03910 0.00008 0.00000 0.00329 0.00324 2.04233 A3 1.75214 -0.00015 0.00000 -0.00560 -0.00559 1.74656 A4 2.03903 0.00009 0.00000 0.00335 0.00329 2.04232 A5 1.75158 -0.00016 0.00000 -0.00567 -0.00566 1.74592 A6 1.75244 -0.00015 0.00000 -0.00557 -0.00555 1.74689 A7 1.95567 0.00008 0.00000 0.00058 0.00058 1.95626 A8 1.95559 0.00009 0.00000 0.00062 0.00062 1.95621 A9 1.86344 -0.00032 0.00000 -0.00165 -0.00165 1.86179 A10 1.92089 -0.00001 0.00000 0.00123 0.00122 1.92212 A11 1.88240 0.00008 0.00000 -0.00049 -0.00049 1.88191 A12 1.88199 0.00008 0.00000 -0.00048 -0.00048 1.88150 A13 1.95576 0.00008 0.00000 0.00058 0.00058 1.95634 A14 1.86366 -0.00032 0.00000 -0.00163 -0.00163 1.86203 A15 1.95565 0.00008 0.00000 0.00061 0.00061 1.95626 A16 1.88184 0.00008 0.00000 -0.00052 -0.00052 1.88133 A17 1.92101 -0.00001 0.00000 0.00121 0.00121 1.92222 A18 1.88203 0.00008 0.00000 -0.00044 -0.00044 1.88159 A19 1.95566 0.00009 0.00000 0.00065 0.00065 1.95631 A20 1.95565 0.00007 0.00000 0.00057 0.00057 1.95622 A21 1.86359 -0.00032 0.00000 -0.00167 -0.00167 1.86192 A22 1.92087 -0.00001 0.00000 0.00123 0.00123 1.92210 A23 1.88229 0.00008 0.00000 -0.00047 -0.00047 1.88182 A24 1.88190 0.00008 0.00000 -0.00049 -0.00049 1.88141 D1 -2.95893 0.00018 0.00000 0.00732 0.00732 -2.95160 D2 -0.78975 0.00029 0.00000 0.00986 0.00987 -0.77988 D3 1.26699 0.00023 0.00000 0.00860 0.00861 1.27559 D4 0.78792 -0.00029 0.00000 -0.01011 -0.01012 0.77781 D5 2.95710 -0.00018 0.00000 -0.00757 -0.00757 2.94953 D6 -1.26935 -0.00023 0.00000 -0.00883 -0.00883 -1.27818 D7 -1.08606 -0.00006 0.00000 -0.00144 -0.00144 -1.08750 D8 1.08312 0.00005 0.00000 0.00111 0.00111 1.08422 D9 3.13985 -0.00000 0.00000 -0.00016 -0.00016 3.13969 D10 2.95628 -0.00018 0.00000 -0.00779 -0.00779 2.94849 D11 -1.27012 -0.00023 0.00000 -0.00910 -0.00910 -1.27922 D12 0.78683 -0.00029 0.00000 -0.01030 -0.01030 0.77653 D13 -0.79055 0.00029 0.00000 0.00962 0.00963 -0.78092 D14 1.26624 0.00023 0.00000 0.00831 0.00832 1.27456 D15 -2.95999 0.00018 0.00000 0.00711 0.00712 -2.95288 D16 1.08308 0.00005 0.00000 0.00093 0.00093 1.08401 D17 3.13987 0.00000 0.00000 -0.00038 -0.00038 3.13949 D18 -1.08636 -0.00005 0.00000 -0.00158 -0.00158 -1.08795 D19 -2.96012 0.00018 0.00000 0.00689 0.00690 -2.95322 D20 -0.79093 0.00029 0.00000 0.00945 0.00945 -0.78147 D21 1.26583 0.00023 0.00000 0.00814 0.00814 1.27397 D22 0.78681 -0.00029 0.00000 -0.01055 -0.01056 0.77625 D23 2.95601 -0.00018 0.00000 -0.00800 -0.00800 2.94800 D24 -1.27042 -0.00024 0.00000 -0.00931 -0.00931 -1.27974 D25 -1.08631 -0.00005 0.00000 -0.00180 -0.00180 -1.08811 D26 1.08288 0.00006 0.00000 0.00076 0.00076 1.08364 D27 3.13964 0.00000 0.00000 -0.00055 -0.00055 3.13909 Item Value Threshold Converged? Maximum Force 0.000605 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.012491 0.001800 NO RMS Displacement 0.003592 0.001200 NO Predicted change in Energy=-2.366903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092793 -0.166695 0.056914 2 6 0 -0.009930 -0.017664 1.544136 3 1 0 1.022396 -0.004957 1.898424 4 1 0 -0.539378 0.868860 1.897824 5 1 0 -0.504722 -0.901168 1.978423 6 6 0 -1.432203 0.052615 -0.574625 7 1 0 -1.367672 0.116288 -1.662324 8 1 0 -2.047506 -0.826471 -0.324773 9 1 0 -1.934353 0.935798 -0.175694 10 6 0 0.797066 -1.191657 -0.574434 11 1 0 0.813868 -1.106343 -1.662463 12 1 0 1.813570 -1.152142 -0.178837 13 1 0 0.374727 -2.176976 -0.319950 14 17 0 1.023229 1.835445 -0.626894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496966 0.000000 3 H 2.158927 1.091503 0.000000 4 H 2.158880 1.091483 1.789607 0.000000 5 H 2.097936 1.101818 1.772479 1.772201 0.000000 6 C 1.496982 2.552831 3.484873 2.752525 2.878885 7 H 2.158974 3.484650 4.290227 3.731901 3.877491 8 H 2.098068 2.880747 3.878374 3.176245 2.773170 9 H 2.158921 2.751419 3.732204 2.499982 3.171516 10 C 1.496996 2.553006 2.752100 3.484806 2.880297 11 H 2.158988 3.485132 3.733156 4.290495 3.877735 12 H 2.158913 2.753331 2.501400 3.732738 3.176671 13 H 2.098054 2.878438 3.171486 3.877012 2.771937 14 Cl 2.392000 3.035590 3.124790 3.122536 4.075704 6 7 8 9 10 6 C 0.000000 7 H 1.091470 0.000000 8 H 1.101734 1.772008 0.000000 9 H 1.091473 1.789635 1.772180 0.000000 10 C 2.553009 2.753237 2.878764 3.485070 0.000000 11 H 2.751619 2.500788 3.170994 3.732766 1.091498 12 H 3.484699 3.732284 3.877534 4.290272 1.091484 13 H 2.881134 3.177575 2.773283 3.878405 1.101810 14 Cl 3.034858 3.121542 4.075106 3.124138 3.035992 11 12 13 14 11 H 0.000000 12 H 1.789594 0.000000 13 H 1.772411 1.772136 0.000000 14 Cl 3.125756 3.122670 4.076063 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): 4.4315795 2.3999685 2.3998555 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 225.7685099273 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.092793 -0.166695 0.056914 2 C 2 1.9255 1.100 -0.009930 -0.017664 1.544136 3 H 3 1.4430 1.100 1.022396 -0.004957 1.898424 4 H 4 1.4430 1.100 -0.539378 0.868860 1.897824 5 H 5 1.4430 1.100 -0.504722 -0.901168 1.978423 6 C 6 1.9255 1.100 -1.432203 0.052615 -0.574625 7 H 7 1.4430 1.100 -1.367672 0.116288 -1.662324 8 H 8 1.4430 1.100 -2.047506 -0.826471 -0.324773 9 H 9 1.4430 1.100 -1.934353 0.935798 -0.175694 10 C 10 1.9255 1.100 0.797066 -1.191657 -0.574434 11 H 11 1.4430 1.100 0.813868 -1.106343 -1.662463 12 H 12 1.4430 1.100 1.813570 -1.152142 -0.178837 13 H 13 1.4430 1.100 0.374727 -2.176976 -0.319950 14 Cl 14 1.9735 1.100 1.023229 1.835445 -0.626894 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002809 -0.004962 0.001703 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= 3912492. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 1.32D-15 for 1141 1098. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 707 481. Error on total polarization charges = 0.00914 SCF Done: E(RB3LYP) = -618.044822799 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 0.010645509 0.019099665 -0.006522714 2 6 0.000005597 0.000018225 -0.000002234 3 1 -0.000006690 -0.000004593 0.000006325 4 1 -0.000004138 0.000002828 -0.000001541 5 1 -0.000011337 0.000002755 -0.000003146 6 6 0.000010921 0.000025222 -0.000013765 7 1 0.000008299 0.000003359 -0.000006456 8 1 0.000000111 0.000005916 -0.000007027 9 1 0.000004911 0.000006799 -0.000008708 10 6 0.000011722 0.000011098 -0.000002993 11 1 0.000004289 -0.000006679 0.000004240 12 1 -0.000002643 -0.000010425 0.000010345 13 1 -0.000006222 -0.000001432 0.000004892 14 17 -0.010660329 -0.019152739 0.006542782 ------------------------------------------------------------------- Cartesian Forces: Max 0.019152739 RMS 0.004985575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022875265 RMS 0.002859410 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= -2.40D-05 DEPred=-2.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 5.0454D-01 1.1865D-01 Trust test= 1.01D+00 RLast= 3.96D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02599 0.04965 Eigenvalues --- 0.05298 0.05306 0.06027 0.06033 0.06034 Eigenvalues --- 0.07979 0.08000 0.15681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16744 0.21576 0.21633 0.29147 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68093024D-03 Quartic linear search produced a step of 0.01827. Iteration 1 RMS(Cart)= 0.00008584 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 2.82886 -0.00000 -0.00005 0.00004 -0.00001 2.82885 R2 2.82889 0.00000 -0.00005 0.00004 -0.00000 2.82888 R3 2.82891 0.00000 -0.00005 0.00004 -0.00001 2.82891 R4 4.52022 -0.02288 0.00000 0.00000 0.00000 4.52022 R5 2.06264 0.00000 -0.00000 0.00000 -0.00000 2.06264 R6 2.06260 0.00000 -0.00000 0.00000 -0.00000 2.06260 R7 2.08213 -0.00000 0.00001 -0.00000 0.00001 2.08214 R8 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R9 2.08198 0.00000 0.00001 0.00000 0.00001 2.08199 R10 2.06258 0.00000 -0.00000 0.00000 -0.00000 2.06258 R11 2.06263 0.00000 -0.00000 0.00000 -0.00000 2.06263 R12 2.06261 0.00000 -0.00000 0.00000 -0.00000 2.06260 R13 2.08212 -0.00000 0.00001 -0.00000 0.00001 2.08213 A1 2.04213 0.00000 0.00006 0.00001 0.00007 2.04219 A2 2.04233 -0.00000 0.00006 -0.00000 0.00006 2.04239 A3 1.74656 -0.00000 -0.00010 -0.00001 -0.00011 1.74644 A4 2.04232 0.00000 0.00006 0.00002 0.00008 2.04240 A5 1.74592 -0.00000 -0.00010 -0.00001 -0.00011 1.74580 A6 1.74689 -0.00000 -0.00010 -0.00002 -0.00012 1.74677 A7 1.95626 0.00000 0.00001 0.00000 0.00001 1.95627 A8 1.95621 0.00000 0.00001 -0.00000 0.00001 1.95622 A9 1.86179 -0.00000 -0.00003 0.00001 -0.00002 1.86177 A10 1.92212 -0.00000 0.00002 -0.00000 0.00002 1.92214 A11 1.88191 0.00000 -0.00001 -0.00001 -0.00002 1.88189 A12 1.88150 0.00000 -0.00001 -0.00001 -0.00002 1.88149 A13 1.95634 0.00000 0.00001 0.00000 0.00001 1.95635 A14 1.86203 -0.00000 -0.00003 0.00002 -0.00001 1.86201 A15 1.95626 0.00000 0.00001 0.00000 0.00001 1.95627 A16 1.88133 0.00000 -0.00001 -0.00001 -0.00002 1.88131 A17 1.92222 -0.00000 0.00002 -0.00001 0.00002 1.92223 A18 1.88159 0.00000 -0.00001 -0.00001 -0.00002 1.88157 A19 1.95631 0.00000 0.00001 0.00000 0.00002 1.95633 A20 1.95622 0.00000 0.00001 -0.00000 0.00001 1.95623 A21 1.86192 -0.00000 -0.00003 0.00002 -0.00001 1.86191 A22 1.92210 -0.00000 0.00002 -0.00000 0.00002 1.92212 A23 1.88182 0.00000 -0.00001 -0.00000 -0.00001 1.88181 A24 1.88141 -0.00000 -0.00001 -0.00002 -0.00003 1.88139 D1 -2.95160 0.00000 0.00013 0.00001 0.00014 -2.95146 D2 -0.77988 0.00001 0.00018 0.00001 0.00019 -0.77969 D3 1.27559 0.00000 0.00016 0.00001 0.00016 1.27576 D4 0.77781 -0.00001 -0.00018 -0.00004 -0.00022 0.77758 D5 2.94953 -0.00000 -0.00014 -0.00004 -0.00018 2.94935 D6 -1.27818 -0.00001 -0.00016 -0.00004 -0.00020 -1.27838 D7 -1.08750 -0.00000 -0.00003 -0.00001 -0.00003 -1.08754 D8 1.08422 0.00000 0.00002 -0.00001 0.00001 1.08423 D9 3.13969 0.00000 -0.00000 -0.00001 -0.00001 3.13968 D10 2.94849 -0.00000 -0.00014 -0.00005 -0.00019 2.94829 D11 -1.27922 -0.00000 -0.00017 -0.00005 -0.00021 -1.27944 D12 0.77653 -0.00001 -0.00019 -0.00005 -0.00023 0.77629 D13 -0.78092 0.00001 0.00018 -0.00001 0.00017 -0.78075 D14 1.27456 0.00000 0.00015 -0.00001 0.00014 1.27470 D15 -2.95288 0.00000 0.00013 -0.00001 0.00012 -2.95275 D16 1.08401 0.00000 0.00002 -0.00003 -0.00002 1.08399 D17 3.13949 -0.00000 -0.00001 -0.00003 -0.00004 3.13945 D18 -1.08795 -0.00000 -0.00003 -0.00003 -0.00006 -1.08801 D19 -2.95322 0.00000 0.00013 0.00004 0.00017 -2.95306 D20 -0.78147 0.00001 0.00017 0.00004 0.00021 -0.78126 D21 1.27397 0.00000 0.00015 0.00003 0.00018 1.27415 D22 0.77625 -0.00001 -0.00019 -0.00000 -0.00020 0.77606 D23 2.94800 -0.00000 -0.00015 -0.00000 -0.00015 2.94785 D24 -1.27974 -0.00001 -0.00017 -0.00001 -0.00018 -1.27992 D25 -1.08811 -0.00000 -0.00003 0.00001 -0.00002 -1.08813 D26 1.08364 0.00000 0.00001 0.00001 0.00003 1.08367 D27 3.13909 -0.00000 -0.00001 0.00000 -0.00001 3.13908 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000270 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-8.677353D-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) 2.392 -DE/DX = -0.0229 ! ! R5 R(2,3) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0915 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1018 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1017 -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) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0052 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.0171 -DE/DX = 0.0 ! ! A3 A(2,1,14) 100.0703 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.0163 -DE/DX = 0.0 ! ! A5 A(6,1,14) 100.0337 -DE/DX = 0.0 ! ! A6 A(10,1,14) 100.0893 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.0853 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.0827 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.6726 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1292 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.8255 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8023 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.0901 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.6863 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.0855 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7921 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.1349 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.8072 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.0884 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.0831 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.6801 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1282 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.8204 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.797 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -169.1144 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.6838 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.0861 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 44.565 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.9956 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -73.2345 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.3093 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.1213 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8912 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.9359 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -73.2941 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 44.4918 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.7433 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.0268 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -169.1873 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.1093 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8794 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.3348 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.2072 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -44.7752 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.9932 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 44.476 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 168.9081 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -73.3236 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.344 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.0881 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8564 -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 -0.093807 -0.168503 0.057529 2 6 0 -0.010853 -0.019324 1.544726 3 1 0 1.021489 -0.006619 1.898966 4 1 0 -0.540279 0.867230 1.898369 5 1 0 -0.505638 -0.902784 1.979119 6 6 0 -1.433161 0.050959 -0.574068 7 1 0 -1.368582 0.114679 -1.661760 8 1 0 -2.048544 -0.828105 -0.324299 9 1 0 -1.935279 0.934142 -0.175100 10 6 0 0.796156 -1.193339 -0.573872 11 1 0 0.812954 -1.107983 -1.661897 12 1 0 1.812647 -1.153771 -0.178252 13 1 0 0.373908 -2.178713 -0.319439 14 17 0 1.035288 1.857064 -0.634295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496961 0.000000 3 H 2.158931 1.091502 0.000000 4 H 2.158882 1.091482 1.789618 0.000000 5 H 2.097923 1.101822 1.772471 1.772194 0.000000 6 C 1.496980 2.552879 3.484899 2.752540 2.879008 7 H 2.158981 3.484672 4.290212 3.731881 3.877615 8 H 2.098061 2.880896 3.878511 3.176361 2.773421 9 H 2.158926 2.751420 3.732192 2.499954 3.171565 10 C 1.496993 2.553044 2.752092 3.484821 2.880425 11 H 2.158995 3.485150 3.733127 4.290478 3.877858 12 H 2.158914 2.753321 2.501344 3.732701 3.176741 13 H 2.098048 2.878561 3.171542 3.877135 2.772176 14 Cl 2.420000 3.059963 3.144982 3.142701 4.101359 6 7 8 9 10 6 C 0.000000 7 H 1.091469 0.000000 8 H 1.101741 1.772002 0.000000 9 H 1.091471 1.789643 1.772174 0.000000 10 C 2.553063 2.753271 2.878888 3.485101 0.000000 11 H 2.751645 2.500800 3.171067 3.732776 1.091498 12 H 3.484726 3.732288 3.877651 4.290260 1.091483 13 H 2.881279 3.177694 2.773524 3.878536 1.101813 14 Cl 3.059230 3.141685 4.100762 3.144346 3.060359 11 12 13 14 11 H 0.000000 12 H 1.789605 0.000000 13 H 1.772405 1.772120 0.000000 14 Cl 3.145934 3.142832 4.101714 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): 4.4314245 2.3642931 2.3641827 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 224.9294470724 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.093807 -0.168503 0.057529 2 C 2 1.9255 1.100 -0.010853 -0.019324 1.544726 3 H 3 1.4430 1.100 1.021489 -0.006619 1.898966 4 H 4 1.4430 1.100 -0.540279 0.867230 1.898369 5 H 5 1.4430 1.100 -0.505638 -0.902784 1.979119 6 C 6 1.9255 1.100 -1.433161 0.050959 -0.574068 7 H 7 1.4430 1.100 -1.368582 0.114679 -1.661760 8 H 8 1.4430 1.100 -2.048544 -0.828105 -0.324299 9 H 9 1.4430 1.100 -1.935279 0.934142 -0.175100 10 C 10 1.9255 1.100 0.796156 -1.193339 -0.573872 11 H 11 1.4430 1.100 0.812954 -1.107983 -1.661897 12 H 12 1.4430 1.100 1.812647 -1.153771 -0.178252 13 H 13 1.4430 1.100 0.373908 -2.178713 -0.319439 14 Cl 14 1.9735 1.100 1.035288 1.857064 -0.634295 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.65D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006573 0.011789 -0.004033 Rot= 1.000000 0.000002 -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= 3926208. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1135. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 701 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1135. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 876 635. Error on total polarization charges = 0.00915 SCF Done: E(RB3LYP) = -618.043601530 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 0.009357517 0.016786104 -0.005734239 2 6 0.000512524 0.000928593 -0.000584782 3 1 -0.000010146 -0.000050925 0.000034933 4 1 -0.000040772 -0.000024883 0.000029308 5 1 -0.000047314 -0.000056964 -0.000173806 6 6 0.000769504 0.000923199 -0.000221727 7 1 -0.000017866 -0.000037724 -0.000016581 8 1 0.000145914 -0.000060835 0.000083888 9 1 -0.000032935 -0.000016169 0.000009915 10 6 0.000376663 0.001125389 -0.000213854 11 1 -0.000017816 -0.000057370 -0.000005128 12 1 0.000001875 -0.000048826 0.000032189 13 1 -0.000140798 0.000083464 0.000098308 14 17 -0.010856350 -0.019493053 0.006661576 ------------------------------------------------------------------- Cartesian Forces: Max 0.019493053 RMS 0.004753371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023285530 RMS 0.002917251 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 --- 0.00368 0.00418 0.00420 0.02599 0.04965 Eigenvalues --- 0.05298 0.05306 0.06027 0.06033 0.06034 Eigenvalues --- 0.07980 0.08001 0.15681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16744 0.21580 0.21637 0.29147 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.51014300D-05 EMin= 3.68093419D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00353826 RMS(Int)= 0.00001726 Iteration 2 RMS(Cart)= 0.00002327 RMS(Int)= 0.00001220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001220 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 2.82885 -0.00059 0.00000 -0.00245 -0.00245 2.82639 R2 2.82888 -0.00059 0.00000 -0.00246 -0.00246 2.82642 R3 2.82891 -0.00059 0.00000 -0.00246 -0.00246 2.82645 R4 4.57314 -0.02329 0.00000 0.00000 0.00000 4.57314 R5 2.06264 0.00001 0.00000 -0.00016 -0.00016 2.06248 R6 2.06260 0.00001 0.00000 -0.00016 -0.00016 2.06244 R7 2.08214 -0.00000 0.00000 0.00047 0.00047 2.08261 R8 2.06258 0.00001 0.00000 -0.00016 -0.00016 2.06242 R9 2.08199 -0.00001 0.00000 0.00046 0.00046 2.08245 R10 2.06258 0.00001 0.00000 -0.00016 -0.00016 2.06242 R11 2.06263 0.00001 0.00000 -0.00016 -0.00016 2.06247 R12 2.06260 0.00001 0.00000 -0.00016 -0.00016 2.06245 R13 2.08213 -0.00000 0.00000 0.00045 0.00045 2.08258 A1 2.04219 0.00009 0.00000 0.00324 0.00319 2.04538 A2 2.04239 0.00007 0.00000 0.00313 0.00307 2.04547 A3 1.74644 -0.00014 0.00000 -0.00549 -0.00548 1.74097 A4 2.04240 0.00009 0.00000 0.00321 0.00316 2.04555 A5 1.74580 -0.00015 0.00000 -0.00558 -0.00557 1.74024 A6 1.74677 -0.00014 0.00000 -0.00547 -0.00546 1.74131 A7 1.95627 0.00008 0.00000 0.00057 0.00057 1.95684 A8 1.95622 0.00008 0.00000 0.00061 0.00061 1.95683 A9 1.86177 -0.00031 0.00000 -0.00159 -0.00159 1.86018 A10 1.92214 -0.00001 0.00000 0.00121 0.00121 1.92335 A11 1.88189 0.00008 0.00000 -0.00050 -0.00050 1.88140 A12 1.88149 0.00007 0.00000 -0.00049 -0.00049 1.88099 A13 1.95635 0.00008 0.00000 0.00056 0.00055 1.95691 A14 1.86201 -0.00031 0.00000 -0.00157 -0.00157 1.86045 A15 1.95627 0.00008 0.00000 0.00059 0.00058 1.95686 A16 1.88131 0.00008 0.00000 -0.00051 -0.00051 1.88080 A17 1.92223 -0.00001 0.00000 0.00119 0.00119 1.92342 A18 1.88157 0.00008 0.00000 -0.00044 -0.00044 1.88114 A19 1.95633 0.00008 0.00000 0.00064 0.00064 1.95697 A20 1.95623 0.00007 0.00000 0.00054 0.00054 1.95677 A21 1.86191 -0.00031 0.00000 -0.00161 -0.00161 1.86030 A22 1.92212 -0.00001 0.00000 0.00121 0.00121 1.92333 A23 1.88181 0.00007 0.00000 -0.00048 -0.00048 1.88133 A24 1.88139 0.00008 0.00000 -0.00050 -0.00050 1.88089 D1 -2.95146 0.00017 0.00000 0.00717 0.00717 -2.94429 D2 -0.77969 0.00028 0.00000 0.00968 0.00969 -0.77001 D3 1.27576 0.00023 0.00000 0.00844 0.00844 1.28420 D4 0.77758 -0.00028 0.00000 -0.01006 -0.01007 0.76751 D5 2.94935 -0.00017 0.00000 -0.00755 -0.00755 2.94180 D6 -1.27838 -0.00023 0.00000 -0.00879 -0.00880 -1.28718 D7 -1.08754 -0.00006 0.00000 -0.00149 -0.00149 -1.08903 D8 1.08423 0.00005 0.00000 0.00102 0.00102 1.08525 D9 3.13968 -0.00000 0.00000 -0.00022 -0.00022 3.13946 D10 2.94829 -0.00017 0.00000 -0.00762 -0.00763 2.94067 D11 -1.27944 -0.00022 0.00000 -0.00891 -0.00891 -1.28835 D12 0.77629 -0.00028 0.00000 -0.01008 -0.01008 0.76621 D13 -0.78075 0.00028 0.00000 0.00958 0.00959 -0.77117 D14 1.27470 0.00022 0.00000 0.00830 0.00830 1.28301 D15 -2.95275 0.00017 0.00000 0.00713 0.00713 -2.94562 D16 1.08399 0.00005 0.00000 0.00099 0.00099 1.08498 D17 3.13945 0.00000 0.00000 -0.00030 -0.00030 3.13915 D18 -1.08801 -0.00005 0.00000 -0.00147 -0.00147 -1.08948 D19 -2.95306 0.00017 0.00000 0.00664 0.00665 -2.94641 D20 -0.78126 0.00028 0.00000 0.00916 0.00916 -0.77210 D21 1.27415 0.00022 0.00000 0.00786 0.00787 1.28201 D22 0.77606 -0.00028 0.00000 -0.01060 -0.01061 0.76545 D23 2.94785 -0.00018 0.00000 -0.00809 -0.00809 2.93976 D24 -1.27992 -0.00023 0.00000 -0.00938 -0.00939 -1.28931 D25 -1.08813 -0.00005 0.00000 -0.00194 -0.00194 -1.09007 D26 1.08367 0.00005 0.00000 0.00057 0.00057 1.08424 D27 3.13908 -0.00000 0.00000 -0.00072 -0.00072 3.13836 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.012257 0.001800 NO RMS Displacement 0.003536 0.001200 NO Predicted change in Energy=-2.258441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097456 -0.174990 0.059743 2 6 0 -0.010587 -0.018883 1.544697 3 1 0 1.022389 -0.005926 1.896818 4 1 0 -0.539726 0.868566 1.896252 5 1 0 -0.504847 -0.900967 1.983098 6 6 0 -1.432991 0.051546 -0.574350 7 1 0 -1.366054 0.115984 -1.661771 8 1 0 -2.051764 -0.826141 -0.327052 9 1 0 -1.933171 0.935312 -0.174472 10 6 0 0.796494 -1.192948 -0.574066 11 1 0 0.812024 -1.105995 -1.661898 12 1 0 1.812664 -1.150788 -0.178118 13 1 0 0.377720 -2.180453 -0.321118 14 17 0 1.031603 1.850614 -0.632035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495662 0.000000 3 H 2.158119 1.091420 0.000000 4 H 2.158096 1.091395 1.790235 0.000000 5 H 2.095783 1.102071 1.772285 1.772006 0.000000 6 C 1.495676 2.553146 3.484087 2.751239 2.882580 7 H 2.158151 3.483808 4.287549 3.729440 3.880842 8 H 2.095932 2.884704 3.881851 3.178265 2.781249 9 H 2.158119 2.749975 3.729813 2.496806 3.172875 10 C 1.495693 2.553227 2.750512 3.483934 2.884065 11 H 2.158233 3.484358 3.730799 4.287953 3.881002 12 H 2.158082 2.752008 2.498120 3.730220 3.178698 13 H 2.095884 2.881742 3.172288 3.880072 2.779464 14 Cl 2.420000 3.052760 3.137184 3.134602 4.095216 6 7 8 9 10 6 C 0.000000 7 H 1.091383 0.000000 8 H 1.101985 1.771799 0.000000 9 H 1.091387 1.790245 1.772022 0.000000 10 C 2.553306 2.751913 2.882384 3.484285 0.000000 11 H 2.750046 2.497450 3.171973 3.730344 1.091412 12 H 3.483803 3.729637 3.880900 4.287553 1.091400 13 H 2.885242 3.179894 2.781472 3.881973 1.102053 14 Cl 3.051917 3.133378 4.094531 3.136404 3.053180 11 12 13 14 11 H 0.000000 12 H 1.790220 0.000000 13 H 1.772222 1.771927 0.000000 14 Cl 3.138529 3.134408 4.095575 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): 4.4306364 2.3731707 2.3730775 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 225.1424851459 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.097456 -0.174990 0.059743 2 C 2 1.9255 1.100 -0.010587 -0.018883 1.544697 3 H 3 1.4430 1.100 1.022389 -0.005926 1.896818 4 H 4 1.4430 1.100 -0.539726 0.868566 1.896252 5 H 5 1.4430 1.100 -0.504847 -0.900967 1.983098 6 C 6 1.9255 1.100 -1.432991 0.051546 -0.574350 7 H 7 1.4430 1.100 -1.366054 0.115984 -1.661771 8 H 8 1.4430 1.100 -2.051764 -0.826141 -0.327052 9 H 9 1.4430 1.100 -1.933171 0.935312 -0.174472 10 C 10 1.9255 1.100 0.796494 -1.192948 -0.574066 11 H 11 1.4430 1.100 0.812024 -1.105995 -1.661898 12 H 12 1.4430 1.100 1.812664 -1.150788 -0.178118 13 H 13 1.4430 1.100 0.377720 -2.180453 -0.321118 14 Cl 14 1.9735 1.100 1.031603 1.850614 -0.632035 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002765 -0.004866 0.001676 Rot= 1.000000 -0.000007 0.000003 -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= 3933075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1121. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1130 1110. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1139 1010. Error on total polarization charges = 0.00915 SCF Done: E(RB3LYP) = -618.043624434 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 0.010447559 0.018743555 -0.006401039 2 6 0.000003705 0.000016106 -0.000001346 3 1 -0.000007873 -0.000004767 0.000007197 4 1 -0.000005788 0.000001419 -0.000001079 5 1 -0.000011817 0.000001772 -0.000003512 6 6 0.000010357 0.000023551 -0.000014387 7 1 0.000008774 0.000003409 -0.000006631 8 1 0.000001220 0.000006381 -0.000008650 9 1 0.000004450 0.000005815 -0.000009155 10 6 0.000011570 0.000011069 -0.000002773 11 1 0.000005799 -0.000005338 0.000004369 12 1 -0.000002119 -0.000008963 0.000011220 13 1 -0.000004863 -0.000000870 0.000004100 14 17 -0.010460976 -0.018793140 0.006421686 ------------------------------------------------------------------- Cartesian Forces: Max 0.018793140 RMS 0.004892415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022446647 RMS 0.002805832 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= -2.29D-05 DEPred=-2.26D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 5.0454D-01 1.1716D-01 Trust test= 1.01D+00 RLast= 3.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02551 0.04961 Eigenvalues --- 0.05288 0.05297 0.06037 0.06042 0.06044 Eigenvalues --- 0.08016 0.08037 0.15670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16736 0.21735 0.21792 0.29173 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68111600D-03 Quartic linear search produced a step of 0.01758. Iteration 1 RMS(Cart)= 0.00007982 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 2.82639 0.00000 -0.00004 0.00004 -0.00001 2.82639 R2 2.82642 0.00000 -0.00004 0.00004 -0.00000 2.82642 R3 2.82645 0.00000 -0.00004 0.00004 -0.00001 2.82645 R4 4.57314 -0.02245 0.00000 0.00000 0.00000 4.57314 R5 2.06248 0.00000 -0.00000 0.00000 -0.00000 2.06248 R6 2.06244 0.00000 -0.00000 0.00000 -0.00000 2.06244 R7 2.08261 -0.00000 0.00001 -0.00000 0.00001 2.08262 R8 2.06242 0.00000 -0.00000 0.00000 -0.00000 2.06241 R9 2.08245 -0.00000 0.00001 0.00000 0.00001 2.08246 R10 2.06242 0.00000 -0.00000 -0.00000 -0.00000 2.06242 R11 2.06247 0.00000 -0.00000 0.00000 -0.00000 2.06247 R12 2.06245 0.00000 -0.00000 -0.00000 -0.00000 2.06244 R13 2.08258 -0.00000 0.00001 -0.00000 0.00001 2.08258 A1 2.04538 0.00000 0.00006 0.00001 0.00006 2.04544 A2 2.04547 -0.00000 0.00005 -0.00000 0.00005 2.04552 A3 1.74097 -0.00000 -0.00010 -0.00001 -0.00010 1.74086 A4 2.04555 0.00000 0.00006 0.00002 0.00007 2.04562 A5 1.74024 -0.00000 -0.00010 -0.00001 -0.00011 1.74013 A6 1.74131 -0.00000 -0.00010 -0.00002 -0.00011 1.74120 A7 1.95684 0.00000 0.00001 0.00000 0.00001 1.95685 A8 1.95683 0.00000 0.00001 0.00000 0.00001 1.95684 A9 1.86018 -0.00000 -0.00003 0.00001 -0.00001 1.86017 A10 1.92335 -0.00000 0.00002 -0.00000 0.00002 1.92336 A11 1.88140 0.00000 -0.00001 -0.00001 -0.00002 1.88138 A12 1.88099 0.00000 -0.00001 -0.00001 -0.00002 1.88098 A13 1.95691 0.00000 0.00001 0.00001 0.00002 1.95692 A14 1.86045 -0.00000 -0.00003 0.00001 -0.00001 1.86043 A15 1.95686 0.00000 0.00001 0.00000 0.00001 1.95687 A16 1.88080 -0.00000 -0.00001 -0.00001 -0.00002 1.88078 A17 1.92342 -0.00000 0.00002 -0.00000 0.00002 1.92344 A18 1.88114 0.00000 -0.00001 -0.00001 -0.00002 1.88112 A19 1.95697 0.00000 0.00001 0.00001 0.00002 1.95699 A20 1.95677 0.00000 0.00001 -0.00001 0.00000 1.95677 A21 1.86030 -0.00000 -0.00003 0.00002 -0.00001 1.86029 A22 1.92333 -0.00000 0.00002 0.00000 0.00002 1.92335 A23 1.88133 -0.00000 -0.00001 -0.00000 -0.00001 1.88132 A24 1.88089 -0.00000 -0.00001 -0.00002 -0.00003 1.88086 D1 -2.94429 0.00000 0.00013 0.00003 0.00016 -2.94413 D2 -0.77001 0.00001 0.00017 0.00003 0.00020 -0.76981 D3 1.28420 0.00000 0.00015 0.00003 0.00018 1.28438 D4 0.76751 -0.00001 -0.00018 -0.00001 -0.00019 0.76733 D5 2.94180 -0.00000 -0.00013 -0.00001 -0.00015 2.94165 D6 -1.28718 -0.00000 -0.00015 -0.00001 -0.00017 -1.28735 D7 -1.08903 -0.00000 -0.00003 0.00002 -0.00001 -1.08904 D8 1.08525 0.00000 0.00002 0.00001 0.00003 1.08528 D9 3.13946 0.00000 -0.00000 0.00001 0.00001 3.13947 D10 2.94067 -0.00000 -0.00013 -0.00002 -0.00016 2.94051 D11 -1.28835 -0.00000 -0.00016 -0.00002 -0.00018 -1.28852 D12 0.76621 -0.00000 -0.00018 -0.00002 -0.00020 0.76601 D13 -0.77117 0.00001 0.00017 0.00002 0.00018 -0.77098 D14 1.28301 0.00000 0.00015 0.00002 0.00016 1.28317 D15 -2.94562 0.00000 0.00013 0.00001 0.00014 -2.94548 D16 1.08498 0.00000 0.00002 -0.00001 0.00001 1.08499 D17 3.13915 -0.00000 -0.00001 -0.00001 -0.00001 3.13914 D18 -1.08948 -0.00000 -0.00003 -0.00001 -0.00003 -1.08951 D19 -2.94641 0.00000 0.00012 0.00004 0.00016 -2.94625 D20 -0.77210 0.00001 0.00016 0.00004 0.00020 -0.77190 D21 1.28201 0.00000 0.00014 0.00003 0.00017 1.28218 D22 0.76545 -0.00001 -0.00019 0.00000 -0.00019 0.76527 D23 2.93976 -0.00000 -0.00014 0.00000 -0.00014 2.93962 D24 -1.28931 -0.00000 -0.00017 -0.00001 -0.00018 -1.28949 D25 -1.09007 -0.00000 -0.00003 0.00002 -0.00001 -1.09008 D26 1.08424 0.00000 0.00001 0.00002 0.00003 1.08427 D27 3.13836 -0.00000 -0.00001 0.00001 -0.00000 3.13835 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-7.734256D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4957 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4957 -DE/DX = 0.0 ! ! R4 R(1,14) 2.42 -DE/DX = -0.0224 ! ! R5 R(2,3) 1.0914 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0914 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1021 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0914 -DE/DX = 0.0 ! ! R9 R(6,8) 1.102 -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) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.1917 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.1965 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.7501 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.2015 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.7084 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.7698 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1186 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1182 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.5805 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.1996 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.796 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7731 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1226 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.5957 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1197 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7618 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2039 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7813 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1261 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1146 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.5871 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.1985 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7923 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.767 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.6954 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.1182 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 73.5792 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.9754 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.5526 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -73.7501 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.3968 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.1804 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8778 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.4878 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -73.8168 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 43.9007 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.1846 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.5108 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.7717 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.1647 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8601 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.4224 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.8169 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -44.2381 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 73.454 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 43.8571 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 168.4358 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -73.8721 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.4563 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1225 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8146 -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 -0.098464 -0.176791 0.060354 2 6 0 -0.011510 -0.020547 1.545286 3 1 0 1.021481 -0.007573 1.897361 4 1 0 -0.540648 0.866916 1.896803 5 1 0 -0.505744 -0.902601 1.983785 6 6 0 -1.433946 0.049892 -0.573793 7 1 0 -1.366971 0.114352 -1.661209 8 1 0 -2.052803 -0.827758 -0.326554 9 1 0 -1.934085 0.933671 -0.173895 10 6 0 0.795582 -1.194629 -0.573505 11 1 0 0.811113 -1.107636 -1.661332 12 1 0 1.811737 -1.152421 -0.177528 13 1 0 0.376892 -2.182186 -0.320608 14 17 0 1.043664 1.872243 -0.639437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495659 0.000000 3 H 2.158125 1.091419 0.000000 4 H 2.158100 1.091394 1.790245 0.000000 5 H 2.095773 1.102074 1.772276 1.771998 0.000000 6 C 1.495675 2.553191 3.484111 2.751246 2.882709 7 H 2.158161 3.483832 4.287539 3.729426 3.880965 8 H 2.095924 2.884832 3.881974 3.178341 2.781485 9 H 2.158125 2.749984 3.729800 2.496781 3.172954 10 C 1.495690 2.553261 2.750511 3.483949 2.884174 11 H 2.158242 3.484376 3.730776 4.287941 3.881113 12 H 2.158080 2.751992 2.498069 3.730186 3.178743 13 H 2.095878 2.881857 3.172353 3.880182 2.779678 14 Cl 2.448000 3.077184 3.157458 3.154875 4.120888 6 7 8 9 10 6 C 0.000000 7 H 1.091382 0.000000 8 H 1.101990 1.771790 0.000000 9 H 1.091385 1.790253 1.772013 0.000000 10 C 2.553357 2.751939 2.882512 3.484312 0.000000 11 H 2.750074 2.497460 3.172063 3.730351 1.091411 12 H 3.483827 3.729640 3.881016 4.287538 1.091398 13 H 2.885379 3.179993 2.781713 3.882100 1.102056 14 Cl 3.076333 3.153627 4.120195 3.156682 3.077595 11 12 13 14 11 H 0.000000 12 H 1.790232 0.000000 13 H 1.772216 1.771911 0.000000 14 Cl 3.158802 3.154662 4.121242 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): 4.4304890 2.3379984 2.3379031 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 224.3140617809 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.098464 -0.176791 0.060354 2 C 2 1.9255 1.100 -0.011510 -0.020547 1.545286 3 H 3 1.4430 1.100 1.021481 -0.007573 1.897361 4 H 4 1.4430 1.100 -0.540648 0.866916 1.896803 5 H 5 1.4430 1.100 -0.505744 -0.902601 1.983785 6 C 6 1.9255 1.100 -1.433946 0.049892 -0.573793 7 H 7 1.4430 1.100 -1.366971 0.114352 -1.661209 8 H 8 1.4430 1.100 -2.052803 -0.827758 -0.326554 9 H 9 1.4430 1.100 -1.934085 0.933671 -0.173895 10 C 10 1.9255 1.100 0.795582 -1.194629 -0.573505 11 H 11 1.4430 1.100 0.811113 -1.107636 -1.661332 12 H 12 1.4430 1.100 1.811737 -1.152421 -0.177528 13 H 13 1.4430 1.100 0.376892 -2.182186 -0.320608 14 Cl 14 1.9735 1.100 1.043664 1.872243 -0.639437 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006575 0.011795 -0.004035 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= 3960603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 784 314. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1130 1109. Error on total polarization charges = 0.00916 SCF Done: E(RB3LYP) = -618.042427647 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.009170849 0.016451600 -0.005620489 2 6 0.000492060 0.000894156 -0.000577679 3 1 -0.000009706 -0.000052781 0.000035901 4 1 -0.000043627 -0.000024311 0.000029370 5 1 -0.000046631 -0.000056074 -0.000167570 6 6 0.000755332 0.000891235 -0.000209955 7 1 -0.000013835 -0.000036169 -0.000020105 8 1 0.000140762 -0.000059426 0.000078959 9 1 -0.000032574 -0.000013672 0.000011113 10 6 0.000357737 0.001098554 -0.000202647 11 1 -0.000016264 -0.000053995 -0.000006681 12 1 0.000005543 -0.000044386 0.000032608 13 1 -0.000134261 0.000080585 0.000094342 14 17 -0.010625386 -0.019075315 0.006522833 ------------------------------------------------------------------- Cartesian Forces: Max 0.019075315 RMS 0.004654585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022788455 RMS 0.002854870 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 --- 0.00368 0.00418 0.00420 0.02551 0.04960 Eigenvalues --- 0.05288 0.05297 0.06037 0.06042 0.06044 Eigenvalues --- 0.08017 0.08038 0.15670 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16039 Eigenvalues --- 0.16736 0.21738 0.21795 0.29173 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.29742586D-05 EMin= 3.68111999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348498 RMS(Int)= 0.00001659 Iteration 2 RMS(Cart)= 0.00002233 RMS(Int)= 0.00001171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001171 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 2.82639 -0.00057 0.00000 -0.00239 -0.00239 2.82400 R2 2.82642 -0.00058 0.00000 -0.00240 -0.00240 2.82402 R3 2.82645 -0.00057 0.00000 -0.00239 -0.00239 2.82406 R4 4.62605 -0.02279 0.00000 0.00000 0.00000 4.62605 R5 2.06248 0.00001 0.00000 -0.00015 -0.00015 2.06234 R6 2.06244 0.00001 0.00000 -0.00015 -0.00015 2.06228 R7 2.08262 -0.00001 0.00000 0.00046 0.00046 2.08308 R8 2.06241 0.00001 0.00000 -0.00015 -0.00015 2.06226 R9 2.08246 -0.00001 0.00000 0.00045 0.00045 2.08291 R10 2.06242 0.00001 0.00000 -0.00015 -0.00015 2.06227 R11 2.06247 0.00001 0.00000 -0.00015 -0.00015 2.06232 R12 2.06244 0.00001 0.00000 -0.00015 -0.00015 2.06230 R13 2.08258 -0.00000 0.00000 0.00044 0.00044 2.08303 A1 2.04544 0.00008 0.00000 0.00309 0.00304 2.04848 A2 2.04552 0.00007 0.00000 0.00297 0.00292 2.04843 A3 1.74086 -0.00014 0.00000 -0.00538 -0.00537 1.73550 A4 2.04562 0.00008 0.00000 0.00307 0.00302 2.04864 A5 1.74013 -0.00015 0.00000 -0.00548 -0.00547 1.73466 A6 1.74120 -0.00013 0.00000 -0.00536 -0.00535 1.73585 A7 1.95685 0.00007 0.00000 0.00055 0.00055 1.95741 A8 1.95684 0.00008 0.00000 0.00059 0.00059 1.95743 A9 1.86017 -0.00030 0.00000 -0.00153 -0.00153 1.85864 A10 1.92336 -0.00001 0.00000 0.00120 0.00119 1.92456 A11 1.88138 0.00007 0.00000 -0.00051 -0.00051 1.88087 A12 1.88098 0.00007 0.00000 -0.00050 -0.00050 1.88048 A13 1.95692 0.00007 0.00000 0.00053 0.00053 1.95745 A14 1.86043 -0.00030 0.00000 -0.00151 -0.00151 1.85892 A15 1.95687 0.00007 0.00000 0.00056 0.00056 1.95743 A16 1.88078 0.00008 0.00000 -0.00051 -0.00051 1.88027 A17 1.92344 -0.00001 0.00000 0.00117 0.00117 1.92461 A18 1.88112 0.00008 0.00000 -0.00044 -0.00044 1.88068 A19 1.95699 0.00008 0.00000 0.00063 0.00063 1.95762 A20 1.95677 0.00007 0.00000 0.00052 0.00051 1.95729 A21 1.86029 -0.00030 0.00000 -0.00155 -0.00155 1.85873 A22 1.92335 -0.00001 0.00000 0.00119 0.00119 1.92453 A23 1.88132 0.00007 0.00000 -0.00047 -0.00047 1.88084 A24 1.88086 0.00008 0.00000 -0.00050 -0.00050 1.88036 D1 -2.94413 0.00017 0.00000 0.00701 0.00701 -2.93712 D2 -0.76981 0.00027 0.00000 0.00948 0.00948 -0.76032 D3 1.28438 0.00022 0.00000 0.00826 0.00826 1.29264 D4 0.76733 -0.00027 0.00000 -0.01001 -0.01002 0.75731 D5 2.94165 -0.00017 0.00000 -0.00754 -0.00754 2.93411 D6 -1.28735 -0.00022 0.00000 -0.00876 -0.00876 -1.29611 D7 -1.08904 -0.00006 0.00000 -0.00155 -0.00155 -1.09059 D8 1.08528 0.00005 0.00000 0.00092 0.00092 1.08621 D9 3.13947 -0.00000 0.00000 -0.00030 -0.00030 3.13917 D10 2.94051 -0.00017 0.00000 -0.00747 -0.00748 2.93303 D11 -1.28852 -0.00022 0.00000 -0.00872 -0.00873 -1.29725 D12 0.76601 -0.00027 0.00000 -0.00987 -0.00988 0.75613 D13 -0.77098 0.00027 0.00000 0.00951 0.00952 -0.76146 D14 1.28317 0.00022 0.00000 0.00826 0.00827 1.29144 D15 -2.94548 0.00017 0.00000 0.00711 0.00712 -2.93836 D16 1.08499 0.00005 0.00000 0.00103 0.00103 1.08601 D17 3.13914 0.00000 0.00000 -0.00023 -0.00023 3.13891 D18 -1.08951 -0.00005 0.00000 -0.00138 -0.00138 -1.09089 D19 -2.94625 0.00016 0.00000 0.00639 0.00639 -2.93986 D20 -0.77190 0.00027 0.00000 0.00886 0.00886 -0.76304 D21 1.28218 0.00021 0.00000 0.00757 0.00758 1.28976 D22 0.76527 -0.00027 0.00000 -0.01063 -0.01064 0.75463 D23 2.93962 -0.00017 0.00000 -0.00817 -0.00817 2.93144 D24 -1.28949 -0.00022 0.00000 -0.00945 -0.00946 -1.29894 D25 -1.09008 -0.00005 0.00000 -0.00208 -0.00208 -1.09216 D26 1.08427 0.00005 0.00000 0.00039 0.00039 1.08466 D27 3.13835 -0.00000 0.00000 -0.00089 -0.00089 3.13746 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.012024 0.001800 NO RMS Displacement 0.003483 0.001200 NO Predicted change in Energy=-2.151839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102047 -0.183154 0.062520 2 6 0 -0.011272 -0.020159 1.545225 3 1 0 1.022337 -0.007032 1.895236 4 1 0 -0.540073 0.868215 1.894690 5 1 0 -0.505046 -0.900803 1.987665 6 6 0 -1.433750 0.050469 -0.574062 7 1 0 -1.364447 0.115585 -1.661213 8 1 0 -2.055978 -0.825775 -0.329234 9 1 0 -1.931954 0.934849 -0.173294 10 6 0 0.795898 -1.194217 -0.573683 11 1 0 0.810066 -1.105768 -1.661331 12 1 0 1.811768 -1.149334 -0.177481 13 1 0 0.380762 -2.183875 -0.322119 14 17 0 1.040035 1.865933 -0.637191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494396 0.000000 3 H 2.157338 1.091342 0.000000 4 H 2.157334 1.091314 1.790861 0.000000 5 H 2.093707 1.102316 1.772080 1.771806 0.000000 6 C 1.494406 2.553391 3.483260 2.749928 2.886148 7 H 2.157350 3.482924 4.284870 3.726996 3.884061 8 H 2.093867 2.888501 3.885181 3.180159 2.789093 9 H 2.157336 2.748521 3.727438 2.493658 3.174182 10 C 1.494426 2.553372 2.748863 3.483003 2.887741 11 H 2.157506 3.483554 3.728465 4.285414 3.884160 12 H 2.157265 2.750678 2.494837 3.727674 3.180763 13 H 2.093786 2.884845 3.172842 3.882967 2.786760 14 Cl 2.448000 3.070102 3.149841 3.146841 4.114848 6 7 8 9 10 6 C 0.000000 7 H 1.091303 0.000000 8 H 1.102230 1.771593 0.000000 9 H 1.091307 1.790855 1.771863 0.000000 10 C 2.553541 2.750526 2.885949 3.483448 0.000000 11 H 2.748408 2.494035 3.172866 3.727874 1.091330 12 H 3.482842 3.726906 3.884221 4.284774 1.091321 13 H 2.889329 3.182208 2.789657 3.885517 1.102291 14 Cl 3.069122 3.145453 4.114052 3.148783 3.070530 11 12 13 14 11 H 0.000000 12 H 1.790842 0.000000 13 H 1.772034 1.771715 0.000000 14 Cl 3.151628 3.146226 4.115198 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): 4.4298948 2.3466047 2.3464920 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 224.5225786586 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.102047 -0.183154 0.062520 2 C 2 1.9255 1.100 -0.011272 -0.020159 1.545225 3 H 3 1.4430 1.100 1.022337 -0.007032 1.895236 4 H 4 1.4430 1.100 -0.540073 0.868215 1.894690 5 H 5 1.4430 1.100 -0.505046 -0.900803 1.987665 6 C 6 1.9255 1.100 -1.433750 0.050469 -0.574062 7 H 7 1.4430 1.100 -1.364447 0.115585 -1.661213 8 H 8 1.4430 1.100 -2.055978 -0.825775 -0.329234 9 H 9 1.4430 1.100 -1.931954 0.934849 -0.173294 10 C 10 1.9255 1.100 0.795898 -1.194217 -0.573683 11 H 11 1.4430 1.100 0.810066 -1.105768 -1.661331 12 H 12 1.4430 1.100 1.811768 -1.149334 -0.177481 13 H 13 1.4430 1.100 0.380762 -2.183875 -0.322119 14 Cl 14 1.9735 1.100 1.040035 1.865933 -0.637191 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.002721 -0.004771 0.001649 Rot= 1.000000 -0.000012 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= 3946827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 109. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 796 109. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1145. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 764 79. Error on total polarization charges = 0.00916 SCF Done: E(RB3LYP) = -618.042449459 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 0.010236356 0.018364524 -0.006270491 2 6 0.000001649 0.000013670 -0.000000390 3 1 -0.000009302 -0.000005595 0.000008228 4 1 -0.000007771 -0.000000658 -0.000000263 5 1 -0.000012622 -0.000000169 -0.000004208 6 6 0.000009931 0.000022362 -0.000014837 7 1 0.000009751 0.000004116 -0.000006835 8 1 0.000001839 0.000005663 -0.000010558 9 1 0.000003937 0.000004874 -0.000009320 10 6 0.000011735 0.000011146 -0.000003183 11 1 0.000007623 -0.000003218 0.000004341 12 1 -0.000001129 -0.000006873 0.000011680 13 1 -0.000003314 -0.000000420 0.000002705 14 17 -0.010248683 -0.018409422 0.006293131 ------------------------------------------------------------------- Cartesian Forces: Max 0.018409422 RMS 0.004793115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021989671 RMS 0.002748710 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= -2.18D-05 DEPred=-2.15D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.85D-02 DXNew= 5.0454D-01 1.1561D-01 Trust test= 1.01D+00 RLast= 3.85D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02505 0.04956 Eigenvalues --- 0.05279 0.05288 0.06046 0.06052 0.06054 Eigenvalues --- 0.08052 0.08072 0.15659 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16727 0.21890 0.21948 0.29203 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68127589D-03 Quartic linear search produced a step of 0.01676. Iteration 1 RMS(Cart)= 0.00007552 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 2.82400 0.00000 -0.00004 0.00004 -0.00000 2.82400 R2 2.82402 0.00000 -0.00004 0.00004 -0.00000 2.82402 R3 2.82406 0.00000 -0.00004 0.00004 -0.00000 2.82405 R4 4.62605 -0.02199 0.00000 0.00000 0.00000 4.62605 R5 2.06234 0.00000 -0.00000 0.00000 -0.00000 2.06234 R6 2.06228 0.00000 -0.00000 0.00000 -0.00000 2.06228 R7 2.08308 -0.00000 0.00001 -0.00000 0.00001 2.08308 R8 2.06226 0.00000 -0.00000 -0.00000 -0.00000 2.06226 R9 2.08291 -0.00000 0.00001 -0.00000 0.00001 2.08292 R10 2.06227 0.00000 -0.00000 -0.00000 -0.00000 2.06227 R11 2.06232 0.00000 -0.00000 0.00000 -0.00000 2.06231 R12 2.06230 0.00000 -0.00000 0.00000 -0.00000 2.06230 R13 2.08303 -0.00000 0.00001 -0.00000 0.00001 2.08303 A1 2.04848 0.00000 0.00005 0.00001 0.00006 2.04854 A2 2.04843 -0.00000 0.00005 -0.00000 0.00005 2.04848 A3 1.73550 -0.00000 -0.00009 -0.00001 -0.00010 1.73540 A4 2.04864 0.00000 0.00005 0.00001 0.00006 2.04870 A5 1.73466 -0.00000 -0.00009 -0.00002 -0.00011 1.73455 A6 1.73585 -0.00000 -0.00009 -0.00001 -0.00010 1.73574 A7 1.95741 0.00000 0.00001 0.00000 0.00001 1.95742 A8 1.95743 0.00000 0.00001 0.00000 0.00001 1.95744 A9 1.85864 -0.00000 -0.00003 0.00001 -0.00001 1.85863 A10 1.92456 -0.00000 0.00002 -0.00000 0.00002 1.92457 A11 1.88087 0.00000 -0.00001 -0.00001 -0.00002 1.88085 A12 1.88048 0.00000 -0.00001 -0.00001 -0.00002 1.88046 A13 1.95745 0.00000 0.00001 0.00001 0.00001 1.95747 A14 1.85892 -0.00000 -0.00003 0.00001 -0.00001 1.85891 A15 1.95743 0.00000 0.00001 0.00000 0.00001 1.95744 A16 1.88027 -0.00000 -0.00001 -0.00001 -0.00002 1.88026 A17 1.92461 -0.00000 0.00002 -0.00000 0.00002 1.92462 A18 1.88068 0.00000 -0.00001 -0.00001 -0.00002 1.88067 A19 1.95762 0.00000 0.00001 0.00001 0.00002 1.95764 A20 1.95729 0.00000 0.00001 -0.00001 -0.00000 1.95729 A21 1.85873 -0.00000 -0.00003 0.00002 -0.00001 1.85873 A22 1.92453 -0.00000 0.00002 -0.00000 0.00002 1.92455 A23 1.88084 -0.00000 -0.00001 -0.00000 -0.00001 1.88083 A24 1.88036 -0.00000 -0.00001 -0.00002 -0.00002 1.88034 D1 -2.93712 0.00000 0.00012 0.00004 0.00015 -2.93697 D2 -0.76032 0.00001 0.00016 0.00004 0.00020 -0.76013 D3 1.29264 0.00000 0.00014 0.00004 0.00017 1.29282 D4 0.75731 -0.00001 -0.00017 -0.00001 -0.00017 0.75714 D5 2.93411 -0.00000 -0.00013 -0.00001 -0.00013 2.93398 D6 -1.29611 -0.00000 -0.00015 -0.00001 -0.00015 -1.29626 D7 -1.09059 -0.00000 -0.00003 0.00001 -0.00001 -1.09060 D8 1.08621 0.00000 0.00002 0.00002 0.00003 1.08624 D9 3.13917 -0.00000 -0.00001 0.00001 0.00001 3.13918 D10 2.93303 -0.00000 -0.00013 -0.00001 -0.00013 2.93290 D11 -1.29725 -0.00000 -0.00015 -0.00001 -0.00015 -1.29740 D12 0.75613 -0.00000 -0.00017 -0.00001 -0.00017 0.75596 D13 -0.76146 0.00000 0.00016 0.00003 0.00019 -0.76128 D14 1.29144 0.00000 0.00014 0.00003 0.00017 1.29160 D15 -2.93836 0.00000 0.00012 0.00003 0.00015 -2.93822 D16 1.08601 0.00000 0.00002 0.00001 0.00002 1.08604 D17 3.13891 -0.00000 -0.00000 0.00001 0.00000 3.13892 D18 -1.09089 -0.00000 -0.00002 0.00001 -0.00002 -1.09090 D19 -2.93986 0.00000 0.00011 0.00002 0.00013 -2.93973 D20 -0.76304 0.00000 0.00015 0.00002 0.00017 -0.76287 D21 1.28976 0.00000 0.00013 0.00001 0.00014 1.28990 D22 0.75463 -0.00000 -0.00018 -0.00002 -0.00020 0.75443 D23 2.93144 -0.00000 -0.00014 -0.00002 -0.00016 2.93129 D24 -1.29894 -0.00000 -0.00016 -0.00003 -0.00019 -1.29913 D25 -1.09216 -0.00000 -0.00003 0.00000 -0.00003 -1.09219 D26 1.08466 0.00000 0.00001 0.00001 0.00001 1.08467 D27 3.13746 -0.00000 -0.00001 -0.00001 -0.00002 3.13744 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-6.791701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4944 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4944 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4944 -DE/DX = 0.0 ! ! R4 R(1,14) 2.448 -DE/DX = -0.022 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0913 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1023 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0913 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1022 -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) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.3692 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.3665 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.4367 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.3784 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.3886 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.4566 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.151 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1525 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.4923 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.269 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7659 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7436 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1538 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.5085 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1524 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7317 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.2719 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7553 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1634 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1443 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.4977 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.2676 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7644 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7367 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -168.2846 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.5633 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.063 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 43.3907 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 168.112 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -74.2617 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.4863 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.235 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8613 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 168.0505 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -74.327 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 43.3233 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.6287 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 73.9938 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.3558 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.224 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8465 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.5031 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.4414 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.7188 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 73.8979 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 43.2369 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.9594 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -74.4239 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.576 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1465 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.7632 -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 -0.103050 -0.184948 0.063130 2 6 0 -0.012198 -0.021829 1.545814 3 1 0 1.021424 -0.008684 1.895786 4 1 0 -0.541002 0.866555 1.895247 5 1 0 -0.505946 -0.902447 1.988342 6 6 0 -1.434702 0.048817 -0.573506 7 1 0 -1.365362 0.113943 -1.660653 8 1 0 -2.057015 -0.827384 -0.328726 9 1 0 -1.932859 0.933217 -0.172728 10 6 0 0.794985 -1.195897 -0.573123 11 1 0 0.809141 -1.107426 -1.660768 12 1 0 1.810846 -1.150955 -0.176906 13 1 0 0.379941 -2.185605 -0.321589 14 17 0 1.052096 1.887574 -0.644592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494395 0.000000 3 H 2.157345 1.091342 0.000000 4 H 2.157340 1.091313 1.790871 0.000000 5 H 2.093699 1.102319 1.772072 1.771797 0.000000 6 C 1.494406 2.553435 3.483283 2.749934 2.886271 7 H 2.157359 3.482948 4.284862 3.726986 3.884175 8 H 2.093861 2.888615 3.885294 3.180217 2.789310 9 H 2.157342 2.748534 3.727427 2.493638 3.174266 10 C 1.494424 2.553405 2.748865 3.483019 2.887843 11 H 2.157518 3.483574 3.728455 4.285409 3.884260 12 H 2.157263 2.750668 2.494798 3.727647 3.180814 13 H 2.093781 2.884943 3.172891 3.883063 2.786947 14 Cl 2.476000 3.094579 3.170213 3.167210 4.140538 6 7 8 9 10 6 C 0.000000 7 H 1.091301 0.000000 8 H 1.102234 1.771584 0.000000 9 H 1.091305 1.790862 1.771854 0.000000 10 C 2.553590 2.750547 2.886076 3.483472 0.000000 11 H 2.748430 2.494034 3.172950 3.727875 1.091330 12 H 3.482861 3.726898 3.884339 4.284754 1.091320 13 H 2.889470 3.182310 2.789905 3.885647 1.102294 14 Cl 3.093580 3.165794 4.139726 3.169134 3.094997 11 12 13 14 11 H 0.000000 12 H 1.790853 0.000000 13 H 1.772028 1.771701 0.000000 14 Cl 3.172012 3.166558 4.140883 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): 4.4297545 2.3119294 2.3118125 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 223.7045535860 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.103050 -0.184948 0.063130 2 C 2 1.9255 1.100 -0.012198 -0.021829 1.545814 3 H 3 1.4430 1.100 1.021424 -0.008684 1.895786 4 H 4 1.4430 1.100 -0.541002 0.866555 1.895247 5 H 5 1.4430 1.100 -0.505946 -0.902447 1.988342 6 C 6 1.9255 1.100 -1.434702 0.048817 -0.573506 7 H 7 1.4430 1.100 -1.365362 0.113943 -1.660653 8 H 8 1.4430 1.100 -2.057015 -0.827384 -0.328726 9 H 9 1.4430 1.100 -1.932859 0.933217 -0.172728 10 C 10 1.9255 1.100 0.794985 -1.195897 -0.573123 11 H 11 1.4430 1.100 0.809141 -1.107426 -1.660768 12 H 12 1.4430 1.100 1.810846 -1.150955 -0.176906 13 H 13 1.4430 1.100 0.379941 -2.185605 -0.321589 14 Cl 14 1.9735 1.100 1.052096 1.887574 -0.644592 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.72D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006577 0.011803 -0.004037 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= 3981312. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1127. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 375 319. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1127. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 710 236. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -618.041278526 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 0.008974177 0.016099168 -0.005499665 2 6 0.000471659 0.000859941 -0.000569464 3 1 -0.000009387 -0.000055418 0.000036866 4 1 -0.000046720 -0.000023893 0.000028910 5 1 -0.000046042 -0.000055931 -0.000161699 6 6 0.000740257 0.000858873 -0.000198362 7 1 -0.000009758 -0.000034317 -0.000023831 8 1 0.000135860 -0.000058137 0.000073589 9 1 -0.000032815 -0.000011960 0.000013082 10 6 0.000338773 0.001070938 -0.000192223 11 1 -0.000014347 -0.000048558 -0.000008599 12 1 0.000008266 -0.000041414 0.000033176 13 1 -0.000127269 0.000078062 0.000089902 14 17 -0.010382652 -0.018637354 0.006378318 ------------------------------------------------------------------- Cartesian Forces: Max 0.018637354 RMS 0.004550810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022267311 RMS 0.002789486 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 --- 0.00368 0.00418 0.00420 0.02505 0.04956 Eigenvalues --- 0.05279 0.05287 0.06046 0.06052 0.06054 Eigenvalues --- 0.08053 0.08073 0.15659 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16727 0.21893 0.21951 0.29203 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.07861503D-05 EMin= 3.68127965D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00342153 RMS(Int)= 0.00001587 Iteration 2 RMS(Cart)= 0.00002132 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001119 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 2.82400 -0.00056 0.00000 -0.00232 -0.00232 2.82168 R2 2.82402 -0.00057 0.00000 -0.00233 -0.00233 2.82169 R3 2.82405 -0.00056 0.00000 -0.00232 -0.00232 2.82173 R4 4.67896 -0.02227 0.00000 0.00000 0.00000 4.67896 R5 2.06234 0.00001 0.00000 -0.00013 -0.00013 2.06220 R6 2.06228 0.00001 0.00000 -0.00014 -0.00014 2.06214 R7 2.08308 -0.00001 0.00000 0.00044 0.00044 2.08352 R8 2.06226 0.00001 0.00000 -0.00014 -0.00014 2.06212 R9 2.08292 -0.00001 0.00000 0.00045 0.00045 2.08337 R10 2.06227 0.00001 0.00000 -0.00014 -0.00014 2.06213 R11 2.06231 0.00001 0.00000 -0.00014 -0.00014 2.06217 R12 2.06230 0.00001 0.00000 -0.00014 -0.00014 2.06216 R13 2.08303 -0.00000 0.00000 0.00043 0.00043 2.08347 A1 2.04854 0.00008 0.00000 0.00293 0.00288 2.05142 A2 2.04848 0.00007 0.00000 0.00282 0.00277 2.05125 A3 1.73540 -0.00013 0.00000 -0.00527 -0.00526 1.73015 A4 2.04870 0.00008 0.00000 0.00292 0.00287 2.05157 A5 1.73455 -0.00014 0.00000 -0.00537 -0.00536 1.72919 A6 1.73574 -0.00013 0.00000 -0.00525 -0.00524 1.73051 A7 1.95742 0.00007 0.00000 0.00054 0.00054 1.95795 A8 1.95744 0.00007 0.00000 0.00056 0.00056 1.95800 A9 1.85863 -0.00028 0.00000 -0.00146 -0.00146 1.85717 A10 1.92457 -0.00001 0.00000 0.00118 0.00118 1.92576 A11 1.88085 0.00007 0.00000 -0.00052 -0.00052 1.88033 A12 1.88046 0.00007 0.00000 -0.00050 -0.00050 1.87997 A13 1.95747 0.00007 0.00000 0.00051 0.00051 1.95797 A14 1.85891 -0.00028 0.00000 -0.00145 -0.00145 1.85746 A15 1.95744 0.00007 0.00000 0.00054 0.00054 1.95798 A16 1.88026 0.00007 0.00000 -0.00050 -0.00050 1.87975 A17 1.92462 -0.00000 0.00000 0.00116 0.00116 1.92578 A18 1.88067 0.00007 0.00000 -0.00044 -0.00044 1.88023 A19 1.95764 0.00008 0.00000 0.00062 0.00061 1.95825 A20 1.95729 0.00006 0.00000 0.00049 0.00049 1.95778 A21 1.85873 -0.00029 0.00000 -0.00149 -0.00149 1.85723 A22 1.92455 -0.00001 0.00000 0.00117 0.00117 1.92572 A23 1.88083 0.00007 0.00000 -0.00047 -0.00047 1.88037 A24 1.88034 0.00008 0.00000 -0.00051 -0.00051 1.87982 D1 -2.93697 0.00016 0.00000 0.00681 0.00682 -2.93015 D2 -0.76013 0.00026 0.00000 0.00924 0.00924 -0.75088 D3 1.29282 0.00021 0.00000 0.00805 0.00805 1.30087 D4 0.75714 -0.00026 0.00000 -0.00995 -0.00995 0.74719 D5 2.93398 -0.00016 0.00000 -0.00752 -0.00752 2.92645 D6 -1.29626 -0.00021 0.00000 -0.00871 -0.00872 -1.30498 D7 -1.09060 -0.00006 0.00000 -0.00162 -0.00162 -1.09222 D8 1.08624 0.00005 0.00000 0.00081 0.00081 1.08704 D9 3.13918 -0.00000 0.00000 -0.00039 -0.00039 3.13879 D10 2.93290 -0.00016 0.00000 -0.00733 -0.00733 2.92557 D11 -1.29740 -0.00021 0.00000 -0.00856 -0.00856 -1.30597 D12 0.75596 -0.00026 0.00000 -0.00969 -0.00969 0.74627 D13 -0.76128 0.00026 0.00000 0.00940 0.00940 -0.75187 D14 1.29160 0.00021 0.00000 0.00817 0.00818 1.29978 D15 -2.93822 0.00016 0.00000 0.00704 0.00704 -2.93117 D16 1.08604 0.00005 0.00000 0.00104 0.00104 1.08708 D17 3.13892 0.00000 0.00000 -0.00018 -0.00018 3.13873 D18 -1.09090 -0.00005 0.00000 -0.00132 -0.00132 -1.09222 D19 -2.93973 0.00016 0.00000 0.00622 0.00622 -2.93350 D20 -0.76287 0.00026 0.00000 0.00864 0.00864 -0.75423 D21 1.28990 0.00021 0.00000 0.00737 0.00737 1.29727 D22 0.75443 -0.00027 0.00000 -0.01054 -0.01055 0.74388 D23 2.93129 -0.00017 0.00000 -0.00813 -0.00813 2.92316 D24 -1.29913 -0.00022 0.00000 -0.00940 -0.00940 -1.30853 D25 -1.09219 -0.00005 0.00000 -0.00212 -0.00212 -1.09430 D26 1.08467 0.00005 0.00000 0.00030 0.00030 1.08497 D27 3.13744 -0.00000 0.00000 -0.00097 -0.00097 3.13647 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.011768 0.001800 NO RMS Displacement 0.003420 0.001200 NO Predicted change in Energy=-2.042178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106557 -0.191175 0.065246 2 6 0 -0.011978 -0.021475 1.545721 3 1 0 1.022245 -0.008283 1.893688 4 1 0 -0.540390 0.867845 1.893126 5 1 0 -0.505340 -0.900644 1.992127 6 6 0 -1.434483 0.049369 -0.573754 7 1 0 -1.362856 0.115106 -1.660644 8 1 0 -2.060116 -0.825420 -0.331335 9 1 0 -1.930735 0.934365 -0.172128 10 6 0 0.795275 -1.195468 -0.573289 11 1 0 0.808037 -1.105623 -1.660764 12 1 0 1.810866 -1.147843 -0.176891 13 1 0 0.383803 -2.187238 -0.323006 14 17 0 1.048527 1.881417 -0.642368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493168 0.000000 3 H 2.156582 1.091270 0.000000 4 H 2.156590 1.091238 1.791487 0.000000 5 H 2.091709 1.102553 1.771867 1.771605 0.000000 6 C 1.493174 2.553569 3.482399 2.748600 2.889564 7 H 2.156569 3.481997 4.282197 3.724560 3.887136 8 H 2.091874 2.892151 3.888366 3.181971 2.796688 9 H 2.156574 2.747047 3.725086 2.490533 3.175375 10 C 1.493196 2.553453 2.747163 3.482021 2.891347 11 H 2.156805 3.482721 3.726147 4.282868 3.887234 12 H 2.156468 2.749337 2.491550 3.725100 3.182853 13 H 2.091760 2.887787 3.173199 3.885731 2.793876 14 Cl 2.476000 3.087622 3.162790 3.159228 4.134602 6 7 8 9 10 6 C 0.000000 7 H 1.091229 0.000000 8 H 1.102470 1.771390 0.000000 9 H 1.091232 1.791467 1.771702 0.000000 10 C 2.553711 2.749087 2.889418 3.482564 0.000000 11 H 2.746723 2.490573 3.173672 3.725381 1.091254 12 H 3.481824 3.724120 3.887455 4.281961 1.091248 13 H 2.893346 3.184475 2.797742 3.888992 1.102523 14 Cl 3.086494 3.157770 4.133688 3.161335 3.088063 11 12 13 14 11 H 0.000000 12 H 1.791459 0.000000 13 H 1.771852 1.771496 0.000000 14 Cl 3.165024 3.158203 4.134950 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): 4.4293482 2.3202456 2.3200930 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 223.9081862092 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.106557 -0.191175 0.065246 2 C 2 1.9255 1.100 -0.011978 -0.021475 1.545721 3 H 3 1.4430 1.100 1.022245 -0.008283 1.893688 4 H 4 1.4430 1.100 -0.540390 0.867845 1.893126 5 H 5 1.4430 1.100 -0.505340 -0.900644 1.992127 6 C 6 1.9255 1.100 -1.434483 0.049369 -0.573754 7 H 7 1.4430 1.100 -1.362856 0.115106 -1.660644 8 H 8 1.4430 1.100 -2.060116 -0.825420 -0.331335 9 H 9 1.4430 1.100 -1.930735 0.934365 -0.172128 10 C 10 1.9255 1.100 0.795275 -1.195468 -0.573289 11 H 11 1.4430 1.100 0.808037 -1.105623 -1.660764 12 H 12 1.4430 1.100 1.810866 -1.147843 -0.176891 13 H 13 1.4430 1.100 0.383803 -2.187238 -0.323006 14 Cl 14 1.9735 1.100 1.048527 1.881417 -0.642368 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002670 -0.004664 0.001619 Rot= 1.000000 -0.000016 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= 3967500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1149. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 519 199. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1149. Iteration 1 A^-1*A deviation from orthogonality is 1.12D-15 for 891 611. Error on total polarization charges = 0.00917 SCF Done: E(RB3LYP) = -618.041299217 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 0.010014368 0.017966307 -0.006132873 2 6 -0.000000564 0.000010438 0.000000247 3 1 -0.000010995 -0.000007042 0.000009537 4 1 -0.000009899 -0.000003443 0.000000991 5 1 -0.000013859 -0.000002938 -0.000005182 6 6 0.000009777 0.000021105 -0.000015035 7 1 0.000011003 0.000005682 -0.000007305 8 1 0.000002541 0.000004926 -0.000012897 9 1 0.000003450 0.000004285 -0.000009326 10 6 0.000011560 0.000011704 -0.000003460 11 1 0.000009609 -0.000000359 0.000004157 12 1 0.000000498 -0.000004131 0.000011773 13 1 -0.000002015 -0.000000089 0.000000402 14 17 -0.010025474 -0.018006444 0.006158970 ------------------------------------------------------------------- Cartesian Forces: Max 0.018006444 RMS 0.004688805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021509878 RMS 0.002688736 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= -2.07D-05 DEPred=-2.04D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 5.0454D-01 1.1377D-01 Trust test= 1.01D+00 RLast= 3.79D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02461 0.04952 Eigenvalues --- 0.05270 0.05279 0.06055 0.06061 0.06063 Eigenvalues --- 0.08086 0.08106 0.15649 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16719 0.22042 0.22100 0.29233 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68128238D-03 Quartic linear search produced a step of 0.01606. Iteration 1 RMS(Cart)= 0.00007598 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 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 2.82168 0.00000 -0.00004 0.00004 -0.00000 2.82168 R2 2.82169 0.00000 -0.00004 0.00004 0.00000 2.82169 R3 2.82173 0.00000 -0.00004 0.00003 -0.00000 2.82173 R4 4.67896 -0.02151 0.00000 0.00000 0.00000 4.67896 R5 2.06220 0.00000 -0.00000 0.00000 -0.00000 2.06220 R6 2.06214 0.00000 -0.00000 0.00000 -0.00000 2.06214 R7 2.08352 -0.00000 0.00001 -0.00000 0.00001 2.08353 R8 2.06212 0.00000 -0.00000 -0.00000 -0.00000 2.06212 R9 2.08337 -0.00000 0.00001 -0.00000 0.00001 2.08337 R10 2.06213 0.00000 -0.00000 0.00000 -0.00000 2.06213 R11 2.06217 0.00000 -0.00000 0.00000 -0.00000 2.06217 R12 2.06216 0.00000 -0.00000 0.00000 0.00000 2.06216 R13 2.08347 0.00000 0.00001 0.00000 0.00001 2.08347 A1 2.05142 0.00000 0.00005 0.00001 0.00005 2.05147 A2 2.05125 -0.00000 0.00004 0.00000 0.00004 2.05129 A3 1.73015 -0.00000 -0.00008 -0.00000 -0.00009 1.73006 A4 2.05157 0.00000 0.00005 0.00001 0.00006 2.05163 A5 1.72919 -0.00000 -0.00009 -0.00002 -0.00011 1.72908 A6 1.73051 -0.00000 -0.00008 -0.00001 -0.00010 1.73041 A7 1.95795 0.00000 0.00001 0.00001 0.00001 1.95797 A8 1.95800 0.00000 0.00001 0.00000 0.00001 1.95801 A9 1.85717 -0.00000 -0.00002 0.00001 -0.00001 1.85716 A10 1.92576 -0.00000 0.00002 -0.00000 0.00001 1.92577 A11 1.88033 0.00000 -0.00001 -0.00001 -0.00001 1.88032 A12 1.87997 -0.00000 -0.00001 -0.00001 -0.00002 1.87995 A13 1.95797 0.00000 0.00001 0.00000 0.00001 1.95799 A14 1.85746 -0.00000 -0.00002 0.00001 -0.00001 1.85745 A15 1.95798 0.00000 0.00001 0.00000 0.00001 1.95799 A16 1.87975 -0.00000 -0.00001 -0.00001 -0.00001 1.87974 A17 1.92578 -0.00000 0.00002 -0.00001 0.00001 1.92580 A18 1.88023 0.00000 -0.00001 -0.00001 -0.00001 1.88021 A19 1.95825 0.00000 0.00001 0.00001 0.00002 1.95827 A20 1.95778 -0.00000 0.00001 -0.00001 -0.00000 1.95778 A21 1.85723 -0.00000 -0.00002 0.00002 -0.00001 1.85723 A22 1.92572 -0.00000 0.00002 -0.00000 0.00001 1.92573 A23 1.88037 -0.00000 -0.00001 -0.00001 -0.00001 1.88035 A24 1.87982 0.00000 -0.00001 -0.00001 -0.00002 1.87981 D1 -2.93015 0.00000 0.00011 0.00003 0.00014 -2.93001 D2 -0.75088 0.00001 0.00015 0.00003 0.00018 -0.75071 D3 1.30087 0.00000 0.00013 0.00003 0.00016 1.30102 D4 0.74719 -0.00000 -0.00016 -0.00001 -0.00017 0.74702 D5 2.92645 -0.00000 -0.00012 -0.00001 -0.00013 2.92632 D6 -1.30498 -0.00000 -0.00014 -0.00001 -0.00015 -1.30513 D7 -1.09222 -0.00000 -0.00003 0.00001 -0.00002 -1.09224 D8 1.08704 0.00000 0.00001 0.00001 0.00002 1.08706 D9 3.13879 -0.00000 -0.00001 0.00000 -0.00000 3.13879 D10 2.92557 -0.00000 -0.00012 0.00001 -0.00011 2.92545 D11 -1.30597 -0.00000 -0.00014 0.00001 -0.00013 -1.30609 D12 0.74627 -0.00000 -0.00016 0.00001 -0.00014 0.74612 D13 -0.75187 0.00000 0.00015 0.00004 0.00019 -0.75168 D14 1.29978 0.00000 0.00013 0.00005 0.00018 1.29996 D15 -2.93117 0.00000 0.00011 0.00005 0.00016 -2.93101 D16 1.08708 0.00000 0.00002 0.00002 0.00004 1.08712 D17 3.13873 -0.00000 -0.00000 0.00002 0.00002 3.13875 D18 -1.09222 -0.00000 -0.00002 0.00002 0.00000 -1.09222 D19 -2.93350 0.00000 0.00010 -0.00002 0.00008 -2.93343 D20 -0.75423 0.00000 0.00014 -0.00003 0.00011 -0.75412 D21 1.29727 0.00000 0.00012 -0.00003 0.00008 1.29735 D22 0.74388 -0.00000 -0.00017 -0.00006 -0.00023 0.74365 D23 2.92316 -0.00000 -0.00013 -0.00007 -0.00020 2.92296 D24 -1.30853 -0.00000 -0.00015 -0.00007 -0.00022 -1.30876 D25 -1.09430 -0.00000 -0.00003 -0.00003 -0.00007 -1.09437 D26 1.08497 0.00000 0.00000 -0.00004 -0.00004 1.08494 D27 3.13647 0.00000 -0.00002 -0.00004 -0.00006 3.13641 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-6.020659D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4932 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4932 -DE/DX = 0.0 ! ! R4 R(1,14) 2.476 -DE/DX = -0.0215 ! ! R5 R(2,3) 1.0913 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1026 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1025 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0912 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0913 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0912 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.5377 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.5278 -DE/DX = 0.0 ! ! A3 A(2,1,14) 99.1301 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.5465 -DE/DX = 0.0 ! ! A5 A(6,1,14) 99.0753 -DE/DX = 0.0 ! ! A6 A(10,1,14) 99.1507 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.1825 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.1852 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.408 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.3377 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7351 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.7142 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.1836 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.4246 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.1838 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.7018 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.3393 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7291 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.1997 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1725 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.4116 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.3355 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.737 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.7059 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.8852 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.0225 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.5342 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 42.8107 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 167.6734 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -74.7699 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.5798 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.2829 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8396 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 167.6225 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -74.8264 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 42.7579 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -43.0792 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.4719 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.9438 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.2851 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8362 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.5795 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -168.0774 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.2141 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 74.328 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 42.6212 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.4845 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -74.9734 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.699 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1644 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.7064 -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 -0.107554 -0.192963 0.065854 2 6 0 -0.012908 -0.023153 1.546312 3 1 0 1.021324 -0.009951 1.894248 4 1 0 -0.541318 0.866179 1.893688 5 1 0 -0.506256 -0.902294 1.992795 6 6 0 -1.435429 0.047719 -0.573200 7 1 0 -1.363765 0.113454 -1.660086 8 1 0 -2.061152 -0.827020 -0.330817 9 1 0 -1.931630 0.932744 -0.171575 10 6 0 0.794362 -1.197148 -0.572730 11 1 0 0.807081 -1.107305 -1.660204 12 1 0 1.809955 -1.149433 -0.176349 13 1 0 0.383001 -2.188967 -0.322444 14 17 0 1.060588 1.903069 -0.649765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493167 0.000000 3 H 2.156590 1.091270 0.000000 4 H 2.156596 1.091237 1.791495 0.000000 5 H 2.091702 1.102555 1.771860 1.771595 0.000000 6 C 1.493175 2.553609 3.482422 2.748608 2.889675 7 H 2.156577 3.482020 4.282192 3.724557 3.887237 8 H 2.091870 2.892251 3.888466 3.182018 2.796880 9 H 2.156580 2.747065 3.725082 2.490524 3.175461 10 C 1.493195 2.553486 2.747167 3.482036 2.891447 11 H 2.156816 3.482745 3.726152 4.282869 3.887324 12 H 2.156464 2.749345 2.491531 3.725081 3.182938 13 H 2.091758 2.887862 3.173214 3.885810 2.794036 14 Cl 2.504000 3.112150 3.183267 3.179684 4.160311 6 7 8 9 10 6 C 0.000000 7 H 1.091228 0.000000 8 H 1.102473 1.771382 0.000000 9 H 1.091231 1.791472 1.771695 0.000000 10 C 2.553755 2.749097 2.889546 3.482585 0.000000 11 H 2.746728 2.490547 3.173734 3.725366 1.091253 12 H 3.481836 3.724092 3.887579 4.281932 1.091248 13 H 2.893498 3.184591 2.798008 3.889133 1.102527 14 Cl 3.110995 3.178201 4.159372 3.181755 3.112580 11 12 13 14 11 H 0.000000 12 H 1.791468 0.000000 13 H 1.771846 1.771488 0.000000 14 Cl 3.185531 3.178592 4.160652 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): 4.4292174 2.2860627 2.2859084 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 223.1004207917 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.107554 -0.192963 0.065854 2 C 2 1.9255 1.100 -0.012908 -0.023153 1.546312 3 H 3 1.4430 1.100 1.021324 -0.009951 1.894248 4 H 4 1.4430 1.100 -0.541318 0.866179 1.893688 5 H 5 1.4430 1.100 -0.506256 -0.902294 1.992795 6 C 6 1.9255 1.100 -1.435429 0.047719 -0.573200 7 H 7 1.4430 1.100 -1.363765 0.113454 -1.660086 8 H 8 1.4430 1.100 -2.061152 -0.827020 -0.330817 9 H 9 1.4430 1.100 -1.931630 0.932744 -0.171575 10 C 10 1.9255 1.100 0.794362 -1.197148 -0.572730 11 H 11 1.4430 1.100 0.807081 -1.107305 -1.660204 12 H 12 1.4430 1.100 1.809955 -1.149433 -0.176349 13 H 13 1.4430 1.100 0.383001 -2.188967 -0.322444 14 Cl 14 1.9735 1.100 1.060588 1.903069 -0.649765 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006578 0.011809 -0.004036 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= 4009008. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1144. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1001 584. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1144. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 705 239. Error on total polarization charges = 0.00918 SCF Done: E(RB3LYP) = -618.040155267 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 0.008769163 0.015732119 -0.005372825 2 6 0.000452638 0.000828127 -0.000560236 3 1 -0.000009048 -0.000058093 0.000037595 4 1 -0.000049785 -0.000023350 0.000028036 5 1 -0.000045724 -0.000056561 -0.000156306 6 6 0.000724550 0.000825982 -0.000186908 7 1 -0.000006328 -0.000032456 -0.000027160 8 1 0.000131114 -0.000056603 0.000067773 9 1 -0.000033983 -0.000011388 0.000015685 10 6 0.000319346 0.001041843 -0.000181867 11 1 -0.000012062 -0.000041374 -0.000010988 12 1 0.000009482 -0.000040668 0.000034122 13 1 -0.000120148 0.000075846 0.000084851 14 17 -0.010129217 -0.018183424 0.006228229 ------------------------------------------------------------------- Cartesian Forces: Max 0.018183424 RMS 0.004442918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021726214 RMS 0.002721610 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 --- 0.00368 0.00418 0.00420 0.02461 0.04952 Eigenvalues --- 0.05270 0.05278 0.06055 0.06061 0.06063 Eigenvalues --- 0.08087 0.08106 0.15649 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16040 Eigenvalues --- 0.16719 0.22045 0.22103 0.29233 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85370058D-05 EMin= 3.68128576D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00334282 RMS(Int)= 0.00001509 Iteration 2 RMS(Cart)= 0.00002022 RMS(Int)= 0.00001064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001064 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 2.82168 -0.00055 0.00000 -0.00225 -0.00225 2.81943 R2 2.82169 -0.00055 0.00000 -0.00225 -0.00225 2.81944 R3 2.82173 -0.00055 0.00000 -0.00225 -0.00225 2.81948 R4 4.73187 -0.02173 0.00000 0.00000 0.00000 4.73187 R5 2.06220 0.00001 0.00000 -0.00012 -0.00012 2.06208 R6 2.06214 0.00001 0.00000 -0.00013 -0.00013 2.06201 R7 2.08353 -0.00001 0.00000 0.00043 0.00043 2.08396 R8 2.06212 0.00002 0.00000 -0.00012 -0.00012 2.06200 R9 2.08337 -0.00001 0.00000 0.00044 0.00044 2.08381 R10 2.06213 0.00001 0.00000 -0.00013 -0.00013 2.06200 R11 2.06217 0.00001 0.00000 -0.00013 -0.00013 2.06204 R12 2.06216 0.00002 0.00000 -0.00013 -0.00013 2.06203 R13 2.08347 -0.00000 0.00000 0.00042 0.00042 2.08390 A1 2.05147 0.00007 0.00000 0.00278 0.00273 2.05420 A2 2.05129 0.00007 0.00000 0.00268 0.00263 2.05392 A3 1.73006 -0.00013 0.00000 -0.00516 -0.00514 1.72492 A4 2.05163 0.00007 0.00000 0.00275 0.00271 2.05434 A5 1.72908 -0.00013 0.00000 -0.00523 -0.00522 1.72386 A6 1.73041 -0.00012 0.00000 -0.00512 -0.00511 1.72530 A7 1.95797 0.00007 0.00000 0.00052 0.00052 1.95849 A8 1.95801 0.00007 0.00000 0.00053 0.00053 1.95854 A9 1.85716 -0.00027 0.00000 -0.00140 -0.00140 1.85576 A10 1.92577 -0.00000 0.00000 0.00117 0.00117 1.92694 A11 1.88032 0.00007 0.00000 -0.00053 -0.00053 1.87979 A12 1.87995 0.00007 0.00000 -0.00049 -0.00049 1.87946 A13 1.95799 0.00006 0.00000 0.00049 0.00049 1.95847 A14 1.85745 -0.00027 0.00000 -0.00140 -0.00140 1.85605 A15 1.95799 0.00007 0.00000 0.00052 0.00052 1.95851 A16 1.87974 0.00007 0.00000 -0.00051 -0.00051 1.87923 A17 1.92580 -0.00000 0.00000 0.00116 0.00115 1.92695 A18 1.88021 0.00007 0.00000 -0.00045 -0.00045 1.87977 A19 1.95827 0.00007 0.00000 0.00059 0.00059 1.95886 A20 1.95778 0.00006 0.00000 0.00048 0.00048 1.95825 A21 1.85723 -0.00028 0.00000 -0.00143 -0.00143 1.85580 A22 1.92573 -0.00001 0.00000 0.00115 0.00115 1.92688 A23 1.88035 0.00007 0.00000 -0.00045 -0.00045 1.87990 A24 1.87981 0.00007 0.00000 -0.00053 -0.00053 1.87928 D1 -2.93001 0.00015 0.00000 0.00661 0.00662 -2.92339 D2 -0.75071 0.00025 0.00000 0.00899 0.00900 -0.74171 D3 1.30102 0.00020 0.00000 0.00783 0.00783 1.30885 D4 0.74702 -0.00025 0.00000 -0.00984 -0.00984 0.73717 D5 2.92632 -0.00015 0.00000 -0.00746 -0.00746 2.91886 D6 -1.30513 -0.00020 0.00000 -0.00863 -0.00863 -1.31377 D7 -1.09224 -0.00005 0.00000 -0.00166 -0.00166 -1.09391 D8 1.08706 0.00004 0.00000 0.00072 0.00072 1.08778 D9 3.13879 -0.00000 0.00000 -0.00045 -0.00045 3.13834 D10 2.92545 -0.00016 0.00000 -0.00723 -0.00724 2.91822 D11 -1.30609 -0.00020 0.00000 -0.00844 -0.00845 -1.31454 D12 0.74612 -0.00025 0.00000 -0.00956 -0.00957 0.73656 D13 -0.75168 0.00025 0.00000 0.00920 0.00921 -0.74247 D14 1.29996 0.00020 0.00000 0.00799 0.00799 1.30795 D15 -2.93101 0.00015 0.00000 0.00687 0.00688 -2.92414 D16 1.08712 0.00005 0.00000 0.00100 0.00100 1.08812 D17 3.13875 0.00000 0.00000 -0.00021 -0.00021 3.13854 D18 -1.09222 -0.00005 0.00000 -0.00133 -0.00133 -1.09355 D19 -2.93343 0.00015 0.00000 0.00620 0.00620 -2.92723 D20 -0.75412 0.00025 0.00000 0.00856 0.00856 -0.74556 D21 1.29735 0.00020 0.00000 0.00730 0.00731 1.30466 D22 0.74365 -0.00026 0.00000 -0.01026 -0.01027 0.73338 D23 2.92296 -0.00016 0.00000 -0.00790 -0.00791 2.91505 D24 -1.30876 -0.00021 0.00000 -0.00916 -0.00916 -1.31792 D25 -1.09437 -0.00005 0.00000 -0.00200 -0.00200 -1.09637 D26 1.08494 0.00005 0.00000 0.00036 0.00036 1.08530 D27 3.13641 -0.00000 0.00000 -0.00089 -0.00089 3.13552 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.011485 0.001800 NO RMS Displacement 0.003341 0.001200 NO Predicted change in Energy=-1.929456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110974 -0.199040 0.067920 2 6 0 -0.012690 -0.022801 1.546188 3 1 0 1.022126 -0.009632 1.892175 4 1 0 -0.540672 0.867486 1.891546 5 1 0 -0.505710 -0.900460 1.996493 6 6 0 -1.435193 0.048228 -0.573417 7 1 0 -1.361293 0.114569 -1.660051 8 1 0 -2.064140 -0.825134 -0.333374 9 1 0 -1.929567 0.933799 -0.170928 10 6 0 0.794619 -1.196709 -0.572884 11 1 0 0.806017 -1.105477 -1.660187 12 1 0 1.809925 -1.146420 -0.176272 13 1 0 0.386749 -2.190542 -0.323889 14 17 0 1.057102 1.897065 -0.647591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491977 0.000000 3 H 2.155852 1.091204 0.000000 4 H 2.155859 1.091168 1.792114 0.000000 5 H 2.089785 1.102782 1.771650 1.771404 0.000000 6 C 1.491982 2.553681 3.481510 2.747252 2.892816 7 H 2.155814 3.481030 4.279536 3.722115 3.890067 8 H 2.089949 2.895675 3.891420 3.183738 2.804043 9 H 2.155842 2.745540 3.722761 2.487414 3.176412 10 C 1.492003 2.553483 2.745438 3.480994 2.894878 11 H 2.156120 3.481854 3.723822 4.280298 3.890240 12 H 2.155693 2.747966 2.488250 3.722498 3.184897 13 H 2.089814 2.890647 3.173486 3.888418 2.800887 14 Cl 2.504000 3.105320 3.176024 3.171771 4.154481 6 7 8 9 10 6 C 0.000000 7 H 1.091162 0.000000 8 H 1.102704 1.771187 0.000000 9 H 1.091164 1.792082 1.771537 0.000000 10 C 2.553807 2.747607 2.892738 3.481641 0.000000 11 H 2.745018 2.487116 3.174401 3.722896 1.091183 12 H 3.480761 3.721333 3.890538 4.279152 1.091181 13 H 2.897210 3.186615 2.805580 3.892329 1.102751 14 Cl 3.104067 3.170332 4.153462 3.174158 3.105788 11 12 13 14 11 H 0.000000 12 H 1.792069 0.000000 13 H 1.771678 1.771275 0.000000 14 Cl 3.178624 3.170439 4.154839 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): 4.4289926 2.2940678 2.2938808 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 223.2988017532 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.110974 -0.199040 0.067920 2 C 2 1.9255 1.100 -0.012690 -0.022801 1.546188 3 H 3 1.4430 1.100 1.022126 -0.009632 1.892175 4 H 4 1.4430 1.100 -0.540672 0.867486 1.891546 5 H 5 1.4430 1.100 -0.505710 -0.900460 1.996493 6 C 6 1.9255 1.100 -1.435193 0.048228 -0.573417 7 H 7 1.4430 1.100 -1.361293 0.114569 -1.660051 8 H 8 1.4430 1.100 -2.064140 -0.825134 -0.333374 9 H 9 1.4430 1.100 -1.929567 0.933799 -0.170928 10 C 10 1.9255 1.100 0.794619 -1.196709 -0.572884 11 H 11 1.4430 1.100 0.806017 -1.105477 -1.660187 12 H 12 1.4430 1.100 1.809925 -1.146420 -0.176272 13 H 13 1.4430 1.100 0.386749 -2.190542 -0.323889 14 Cl 14 1.9735 1.100 1.057102 1.897065 -0.647591 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.76D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.002605 -0.004552 0.001583 Rot= 1.000000 -0.000016 0.000005 -0.000011 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= 4002075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1150 1106. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1134. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1142 1055. Error on total polarization charges = 0.00918 SCF Done: E(RB3LYP) = -618.040174808 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 0.009782572 0.017553015 -0.005989865 2 6 -0.000002577 0.000007901 0.000000450 3 1 -0.000012753 -0.000009026 0.000010880 4 1 -0.000011897 -0.000006383 0.000002439 5 1 -0.000015263 -0.000006120 -0.000006280 6 6 0.000009781 0.000018499 -0.000014081 7 1 0.000012508 0.000007816 -0.000008046 8 1 0.000003202 0.000004377 -0.000015547 9 1 0.000003169 0.000004262 -0.000009215 10 6 0.000011655 0.000011935 -0.000003563 11 1 0.000011563 0.000002845 0.000003758 12 1 0.000002025 -0.000001867 0.000011494 13 1 -0.000000951 0.000000642 -0.000002649 14 17 -0.009793032 -0.017587895 0.006020224 ------------------------------------------------------------------- Cartesian Forces: Max 0.017587895 RMS 0.004580416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021011433 RMS 0.002626430 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= -1.95D-05 DEPred=-1.93D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.72D-02 DXNew= 5.0454D-01 1.1157D-01 Trust test= 1.01D+00 RLast= 3.72D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02421 0.04948 Eigenvalues --- 0.05261 0.05270 0.06064 0.06070 0.06072 Eigenvalues --- 0.08119 0.08138 0.15639 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16712 0.22189 0.22248 0.29263 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68121041D-03 Quartic linear search produced a step of 0.01533. Iteration 1 RMS(Cart)= 0.00007529 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000017 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 2.81943 0.00000 -0.00003 0.00003 -0.00000 2.81943 R2 2.81944 0.00000 -0.00003 0.00003 -0.00000 2.81944 R3 2.81948 0.00000 -0.00003 0.00003 -0.00000 2.81948 R4 4.73187 -0.02101 0.00000 0.00000 0.00000 4.73187 R5 2.06208 0.00000 -0.00000 0.00000 -0.00000 2.06208 R6 2.06201 0.00000 -0.00000 0.00000 -0.00000 2.06201 R7 2.08396 -0.00000 0.00001 -0.00000 0.00001 2.08396 R8 2.06200 0.00000 -0.00000 0.00000 -0.00000 2.06200 R9 2.08381 -0.00000 0.00001 -0.00000 0.00001 2.08381 R10 2.06200 0.00000 -0.00000 0.00000 -0.00000 2.06200 R11 2.06204 0.00000 -0.00000 -0.00000 -0.00000 2.06204 R12 2.06203 0.00000 -0.00000 0.00000 0.00000 2.06203 R13 2.08390 0.00000 0.00001 0.00000 0.00001 2.08391 A1 2.05420 0.00000 0.00004 0.00001 0.00005 2.05425 A2 2.05392 0.00000 0.00004 0.00001 0.00005 2.05397 A3 1.72492 -0.00000 -0.00008 -0.00000 -0.00008 1.72483 A4 2.05434 0.00000 0.00004 0.00001 0.00005 2.05438 A5 1.72386 -0.00000 -0.00008 -0.00002 -0.00010 1.72376 A6 1.72530 -0.00000 -0.00008 -0.00001 -0.00009 1.72521 A7 1.95849 0.00000 0.00001 0.00001 0.00001 1.95850 A8 1.95854 0.00000 0.00001 0.00000 0.00001 1.95855 A9 1.85576 -0.00000 -0.00002 0.00001 -0.00001 1.85575 A10 1.92694 -0.00000 0.00002 -0.00001 0.00001 1.92695 A11 1.87979 0.00000 -0.00001 -0.00001 -0.00001 1.87978 A12 1.87946 -0.00000 -0.00001 -0.00001 -0.00002 1.87944 A13 1.95847 0.00000 0.00001 0.00000 0.00001 1.95848 A14 1.85605 -0.00000 -0.00002 0.00002 -0.00000 1.85604 A15 1.95851 0.00000 0.00001 0.00000 0.00001 1.95852 A16 1.87923 0.00000 -0.00001 -0.00001 -0.00001 1.87921 A17 1.92695 -0.00000 0.00002 -0.00001 0.00001 1.92696 A18 1.87977 0.00000 -0.00001 -0.00000 -0.00001 1.87976 A19 1.95886 0.00000 0.00001 0.00001 0.00002 1.95888 A20 1.95825 -0.00000 0.00001 -0.00001 -0.00000 1.95825 A21 1.85580 -0.00000 -0.00002 0.00002 -0.00000 1.85580 A22 1.92688 -0.00000 0.00002 -0.00001 0.00001 1.92689 A23 1.87990 -0.00000 -0.00001 -0.00001 -0.00002 1.87988 A24 1.87928 0.00000 -0.00001 0.00000 -0.00001 1.87927 D1 -2.92339 0.00000 0.00010 0.00001 0.00011 -2.92328 D2 -0.74171 0.00000 0.00014 0.00001 0.00015 -0.74156 D3 1.30885 0.00000 0.00012 0.00001 0.00013 1.30898 D4 0.73717 -0.00000 -0.00015 -0.00003 -0.00018 0.73700 D5 2.91886 -0.00000 -0.00011 -0.00003 -0.00014 2.91872 D6 -1.31377 -0.00000 -0.00013 -0.00003 -0.00016 -1.31393 D7 -1.09391 -0.00000 -0.00003 -0.00001 -0.00004 -1.09394 D8 1.08778 0.00000 0.00001 -0.00001 -0.00000 1.08778 D9 3.13834 -0.00000 -0.00001 -0.00002 -0.00002 3.13832 D10 2.91822 -0.00000 -0.00011 0.00002 -0.00009 2.91812 D11 -1.31454 -0.00000 -0.00013 0.00002 -0.00011 -1.31465 D12 0.73656 -0.00000 -0.00015 0.00003 -0.00012 0.73644 D13 -0.74247 0.00000 0.00014 0.00005 0.00019 -0.74228 D14 1.30795 0.00000 0.00012 0.00006 0.00018 1.30813 D15 -2.92414 0.00000 0.00011 0.00007 0.00017 -2.92396 D16 1.08812 0.00000 0.00002 0.00003 0.00005 1.08816 D17 3.13854 -0.00000 -0.00000 0.00003 0.00003 3.13857 D18 -1.09355 -0.00000 -0.00002 0.00004 0.00002 -1.09352 D19 -2.92723 0.00000 0.00010 -0.00004 0.00005 -2.92717 D20 -0.74556 0.00000 0.00013 -0.00005 0.00008 -0.74548 D21 1.30466 0.00000 0.00011 -0.00004 0.00007 1.30473 D22 0.73338 -0.00000 -0.00016 -0.00008 -0.00023 0.73314 D23 2.91505 -0.00000 -0.00012 -0.00009 -0.00021 2.91484 D24 -1.31792 -0.00000 -0.00014 -0.00008 -0.00022 -1.31814 D25 -1.09637 -0.00000 -0.00003 -0.00005 -0.00008 -1.09645 D26 1.08530 0.00000 0.00001 -0.00006 -0.00006 1.08524 D27 3.13552 0.00000 -0.00001 -0.00005 -0.00007 3.13545 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.264581D-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) 1.492 -DE/DX = 0.0 ! ! R3 R(1,10) 1.492 -DE/DX = 0.0 ! ! R4 R(1,14) 2.504 -DE/DX = -0.021 ! ! R5 R(2,3) 1.0912 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0912 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1028 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0912 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1027 -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) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.6971 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.6811 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.8304 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.7048 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.7699 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.8522 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2131 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2159 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.3272 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4056 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.7041 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6849 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2122 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.3437 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2144 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6718 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4061 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.7026 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2345 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.1996 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.3294 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4021 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.7104 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6748 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.4981 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -42.4968 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 74.9917 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 42.2369 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 167.2382 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -75.2733 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.6762 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.325 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8136 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 167.2016 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -75.3177 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 42.2015 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -42.5406 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.9401 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.5406 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.3444 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8251 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.6557 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -167.7178 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.7173 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 74.7515 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 42.0195 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 167.02 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -75.5112 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.8174 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.1831 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6519 -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 -0.111966 -0.200822 0.068529 2 6 0 -0.013624 -0.024479 1.546781 3 1 0 1.021200 -0.011318 1.892744 4 1 0 -0.541589 0.865827 1.892109 5 1 0 -0.506647 -0.902104 1.997156 6 6 0 -1.436136 0.046572 -0.572860 7 1 0 -1.362197 0.112899 -1.659491 8 1 0 -2.065171 -0.826737 -0.332844 9 1 0 -1.930454 0.932181 -0.170387 10 6 0 0.793705 -1.198387 -0.572327 11 1 0 0.805047 -1.107161 -1.659629 12 1 0 1.809021 -1.148000 -0.175749 13 1 0 0.385947 -2.192267 -0.323323 14 17 0 1.069163 1.918728 -0.654980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491977 0.000000 3 H 2.155861 1.091203 0.000000 4 H 2.155866 1.091167 1.792120 0.000000 5 H 2.089777 1.102785 1.771643 1.771395 0.000000 6 C 1.491981 2.553716 3.481531 2.747265 2.892908 7 H 2.155818 3.481049 4.279531 3.722118 3.890150 8 H 2.089947 2.895764 3.891508 3.183786 2.804207 9 H 2.155847 2.745560 3.722763 2.487416 3.176487 10 C 1.492003 2.553518 2.745443 3.481010 2.894985 11 H 2.156130 3.481880 3.723836 4.280299 3.890330 12 H 2.155693 2.747989 2.488247 3.722487 3.185011 13 H 2.089814 2.890718 3.173490 3.888497 2.801047 14 Cl 2.532000 3.129893 3.196604 3.192301 4.180203 6 7 8 9 10 6 C 0.000000 7 H 1.091162 0.000000 8 H 1.102707 1.771181 0.000000 9 H 1.091164 1.792086 1.771534 0.000000 10 C 2.553843 2.747601 2.892861 3.481655 0.000000 11 H 2.745008 2.487065 3.174452 3.722866 1.091182 12 H 3.480768 3.721288 3.890662 4.279119 1.091182 13 H 2.897354 3.186714 2.805841 3.892465 1.102755 14 Cl 3.128615 3.190858 4.179163 3.194654 3.130354 11 12 13 14 11 H 0.000000 12 H 1.792075 0.000000 13 H 1.771670 1.771274 0.000000 14 Cl 3.199232 3.190905 4.180558 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): 4.4288728 2.2603720 2.2601897 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 222.5011379233 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.111966 -0.200822 0.068529 2 C 2 1.9255 1.100 -0.013624 -0.024479 1.546781 3 H 3 1.4430 1.100 1.021200 -0.011318 1.892744 4 H 4 1.4430 1.100 -0.541589 0.865827 1.892109 5 H 5 1.4430 1.100 -0.506647 -0.902104 1.997156 6 C 6 1.9255 1.100 -1.436136 0.046572 -0.572860 7 H 7 1.4430 1.100 -1.362197 0.112899 -1.659491 8 H 8 1.4430 1.100 -2.065171 -0.826737 -0.332844 9 H 9 1.4430 1.100 -1.930454 0.932181 -0.170387 10 C 10 1.9255 1.100 0.793705 -1.198387 -0.572327 11 H 11 1.4430 1.100 0.805047 -1.107161 -1.659629 12 H 12 1.4430 1.100 1.809021 -1.148000 -0.175749 13 H 13 1.4430 1.100 0.385947 -2.192267 -0.323323 14 Cl 14 1.9735 1.100 1.069163 1.918728 -0.654980 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.79D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006580 0.011815 -0.004032 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= 4029843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1154. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 881 592. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1154. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 765 79. Error on total polarization charges = 0.00919 SCF Done: E(RB3LYP) = -618.039058771 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 0.008557990 0.015353875 -0.005241751 2 6 0.000435617 0.000798017 -0.000550126 3 1 -0.000008395 -0.000059787 0.000037898 4 1 -0.000052257 -0.000022133 0.000026773 5 1 -0.000045633 -0.000057579 -0.000151260 6 6 0.000708434 0.000793385 -0.000175867 7 1 -0.000004335 -0.000030950 -0.000029568 8 1 0.000126554 -0.000054579 0.000061733 9 1 -0.000036106 -0.000011935 0.000018293 10 6 0.000299243 0.001010994 -0.000170516 11 1 -0.000009839 -0.000033888 -0.000013559 12 1 0.000009460 -0.000041990 0.000035429 13 1 -0.000113434 0.000073771 0.000079306 14 17 -0.009867298 -0.017717200 0.006073216 ------------------------------------------------------------------- Cartesian Forces: Max 0.017717200 RMS 0.004331854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021169461 RMS 0.002651777 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 --- 0.00368 0.00418 0.00420 0.02420 0.04948 Eigenvalues --- 0.05261 0.05270 0.06064 0.06070 0.06072 Eigenvalues --- 0.08119 0.08138 0.15639 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16712 0.22192 0.22251 0.29263 0.29765 Eigenvalues --- 0.29786 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62256222D-05 EMin= 3.68121327D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00324875 RMS(Int)= 0.00001424 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00001006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001006 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 2.81943 -0.00053 0.00000 -0.00218 -0.00218 2.81725 R2 2.81944 -0.00053 0.00000 -0.00218 -0.00218 2.81726 R3 2.81948 -0.00053 0.00000 -0.00218 -0.00218 2.81730 R4 4.78479 -0.02117 0.00000 0.00000 -0.00000 4.78479 R5 2.06208 0.00001 0.00000 -0.00012 -0.00012 2.06196 R6 2.06201 0.00002 0.00000 -0.00012 -0.00012 2.06189 R7 2.08396 -0.00001 0.00000 0.00042 0.00042 2.08438 R8 2.06200 0.00002 0.00000 -0.00011 -0.00011 2.06188 R9 2.08381 -0.00001 0.00000 0.00042 0.00042 2.08424 R10 2.06200 0.00002 0.00000 -0.00012 -0.00012 2.06188 R11 2.06204 0.00001 0.00000 -0.00012 -0.00012 2.06191 R12 2.06203 0.00001 0.00000 -0.00012 -0.00012 2.06191 R13 2.08391 -0.00000 0.00000 0.00041 0.00041 2.08432 A1 2.05425 0.00006 0.00000 0.00262 0.00258 2.05682 A2 2.05397 0.00007 0.00000 0.00255 0.00250 2.05647 A3 1.72483 -0.00013 0.00000 -0.00505 -0.00504 1.71980 A4 2.05438 0.00006 0.00000 0.00258 0.00253 2.05692 A5 1.72376 -0.00012 0.00000 -0.00507 -0.00506 1.71870 A6 1.72521 -0.00012 0.00000 -0.00499 -0.00498 1.72023 A7 1.95850 0.00006 0.00000 0.00051 0.00051 1.95901 A8 1.95855 0.00006 0.00000 0.00049 0.00049 1.95904 A9 1.85575 -0.00026 0.00000 -0.00135 -0.00135 1.85440 A10 1.92695 -0.00000 0.00000 0.00116 0.00116 1.92811 A11 1.87978 0.00006 0.00000 -0.00053 -0.00053 1.87925 A12 1.87944 0.00007 0.00000 -0.00049 -0.00049 1.87895 A13 1.95848 0.00006 0.00000 0.00047 0.00047 1.95895 A14 1.85604 -0.00026 0.00000 -0.00136 -0.00136 1.85468 A15 1.95852 0.00006 0.00000 0.00052 0.00052 1.95904 A16 1.87921 0.00007 0.00000 -0.00052 -0.00052 1.87869 A17 1.92696 -0.00000 0.00000 0.00115 0.00115 1.92811 A18 1.87976 0.00007 0.00000 -0.00046 -0.00046 1.87930 A19 1.95888 0.00006 0.00000 0.00055 0.00055 1.95943 A20 1.95825 0.00006 0.00000 0.00047 0.00047 1.95872 A21 1.85580 -0.00026 0.00000 -0.00136 -0.00136 1.85443 A22 1.92689 -0.00000 0.00000 0.00113 0.00113 1.92801 A23 1.87988 0.00007 0.00000 -0.00044 -0.00044 1.87944 A24 1.87927 0.00007 0.00000 -0.00054 -0.00054 1.87874 D1 -2.92328 0.00015 0.00000 0.00642 0.00642 -2.91686 D2 -0.74156 0.00024 0.00000 0.00875 0.00876 -0.73280 D3 1.30898 0.00019 0.00000 0.00761 0.00761 1.31659 D4 0.73700 -0.00024 0.00000 -0.00968 -0.00968 0.72731 D5 2.91872 -0.00015 0.00000 -0.00735 -0.00735 2.91137 D6 -1.31393 -0.00020 0.00000 -0.00849 -0.00850 -1.32242 D7 -1.09394 -0.00005 0.00000 -0.00166 -0.00166 -1.09561 D8 1.08778 0.00004 0.00000 0.00067 0.00067 1.08844 D9 3.13832 -0.00000 0.00000 -0.00048 -0.00048 3.13784 D10 2.91812 -0.00015 0.00000 -0.00717 -0.00718 2.91095 D11 -1.31465 -0.00020 0.00000 -0.00838 -0.00838 -1.32303 D12 0.73644 -0.00025 0.00000 -0.00949 -0.00949 0.72695 D13 -0.74228 0.00024 0.00000 0.00892 0.00893 -0.73335 D14 1.30813 0.00019 0.00000 0.00772 0.00772 1.31585 D15 -2.92396 0.00015 0.00000 0.00661 0.00661 -2.91735 D16 1.08816 0.00005 0.00000 0.00090 0.00090 1.08906 D17 3.13857 0.00000 0.00000 -0.00031 -0.00031 3.13827 D18 -1.09352 -0.00005 0.00000 -0.00142 -0.00142 -1.09494 D19 -2.92717 0.00015 0.00000 0.00632 0.00632 -2.92085 D20 -0.74548 0.00024 0.00000 0.00862 0.00862 -0.73685 D21 1.30473 0.00019 0.00000 0.00739 0.00740 1.31212 D22 0.73314 -0.00024 0.00000 -0.00979 -0.00980 0.72335 D23 2.91484 -0.00015 0.00000 -0.00749 -0.00750 2.90734 D24 -1.31814 -0.00020 0.00000 -0.00872 -0.00872 -1.32686 D25 -1.09645 -0.00005 0.00000 -0.00173 -0.00173 -1.09818 D26 1.08524 0.00004 0.00000 0.00057 0.00058 1.08582 D27 3.13545 -0.00000 0.00000 -0.00065 -0.00065 3.13480 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.011171 0.001800 NO RMS Displacement 0.003248 0.001200 NO Predicted change in Energy=-1.813615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115288 -0.206733 0.070546 2 6 0 -0.013391 -0.024097 1.546626 3 1 0 1.022003 -0.011009 1.890691 4 1 0 -0.540917 0.867172 1.889942 5 1 0 -0.506118 -0.900222 2.000770 6 6 0 -1.435888 0.047022 -0.573036 7 1 0 -1.359779 0.113987 -1.659419 8 1 0 -2.068007 -0.824987 -0.335370 9 1 0 -1.928508 0.933086 -0.169654 10 6 0 0.793922 -1.197948 -0.572465 11 1 0 0.804117 -1.105221 -1.659587 12 1 0 1.808905 -1.145215 -0.175516 13 1 0 0.389464 -2.193781 -0.324919 14 17 0 1.065785 1.912877 -0.652879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490823 0.000000 3 H 2.155149 1.091142 0.000000 4 H 2.155141 1.091104 1.792741 0.000000 5 H 2.087927 1.103006 1.771432 1.771208 0.000000 6 C 1.490830 2.553728 3.480596 2.745884 2.895897 7 H 2.155086 3.480022 4.276890 3.719648 3.892857 8 H 2.088089 2.899100 3.894363 3.185501 2.811175 9 H 2.155145 2.743992 3.720464 2.484288 3.177255 10 C 1.490849 2.553473 2.743716 3.479936 2.898323 11 H 2.155446 3.480942 3.721458 4.277687 3.893193 12 H 2.154951 2.746533 2.484924 3.719876 3.186781 13 H 2.087948 2.893528 3.173882 3.891098 2.807879 14 Cl 2.532000 3.123189 3.189514 3.184482 4.174477 6 7 8 9 10 6 C 0.000000 7 H 1.091102 0.000000 8 H 1.102931 1.770978 0.000000 9 H 1.091101 1.792700 1.771367 0.000000 10 C 2.553821 2.746101 2.895850 3.480688 0.000000 11 H 2.743334 2.483730 3.175087 3.720462 1.091118 12 H 3.479674 3.718617 3.893397 4.276403 1.091118 13 H 2.900805 3.188500 2.812982 3.895433 1.102973 14 Cl 3.121884 3.183157 4.173411 3.187364 3.123717 11 12 13 14 11 H 0.000000 12 H 1.792670 0.000000 13 H 1.771508 1.771051 0.000000 14 Cl 3.192311 3.183085 4.174878 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): 4.4288225 2.2680487 2.2678469 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 222.6938480700 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.115288 -0.206733 0.070546 2 C 2 1.9255 1.100 -0.013391 -0.024097 1.546626 3 H 3 1.4430 1.100 1.022003 -0.011009 1.890691 4 H 4 1.4430 1.100 -0.540917 0.867172 1.889942 5 H 5 1.4430 1.100 -0.506118 -0.900222 2.000770 6 C 6 1.9255 1.100 -1.435888 0.047022 -0.573036 7 H 7 1.4430 1.100 -1.359779 0.113987 -1.659419 8 H 8 1.4430 1.100 -2.068007 -0.824987 -0.335370 9 H 9 1.4430 1.100 -1.928508 0.933086 -0.169654 10 C 10 1.9255 1.100 0.793922 -1.197948 -0.572465 11 H 11 1.4430 1.100 0.804117 -1.105221 -1.659587 12 H 12 1.4430 1.100 1.808905 -1.145215 -0.175516 13 H 13 1.4430 1.100 0.389464 -2.193781 -0.324919 14 Cl 14 1.9735 1.100 1.065785 1.912877 -0.652879 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.79D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.002525 -0.004430 0.001542 Rot= 1.000000 -0.000012 0.000003 -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= 4036800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1131. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 767 354. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1040 122. Error on total polarization charges = 0.00919 SCF Done: E(RB3LYP) = -618.039077123 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 0.009543676 0.017127454 -0.005843222 2 6 -0.000004232 0.000006026 0.000000271 3 1 -0.000014233 -0.000010968 0.000011938 4 1 -0.000013442 -0.000008958 0.000003773 5 1 -0.000016475 -0.000008963 -0.000007183 6 6 0.000009828 0.000015787 -0.000012711 7 1 0.000013953 0.000009930 -0.000008904 8 1 0.000003751 0.000004059 -0.000017996 9 1 0.000002960 0.000004427 -0.000008974 10 6 0.000011309 0.000011469 -0.000002659 11 1 0.000013135 0.000005901 0.000003091 12 1 0.000002943 -0.000000348 0.000010990 13 1 -0.000000499 0.000001203 -0.000005788 14 17 -0.009552672 -0.017157019 0.005877374 ------------------------------------------------------------------- Cartesian Forces: Max 0.017157019 RMS 0.004468776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020497802 RMS 0.002562226 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= -1.84D-05 DEPred=-1.81D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 5.0454D-01 1.0901D-01 Trust test= 1.01D+00 RLast= 3.63D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02383 0.04945 Eigenvalues --- 0.05252 0.05261 0.06073 0.06079 0.06080 Eigenvalues --- 0.08149 0.08168 0.15629 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16706 0.22332 0.22391 0.29288 0.29765 Eigenvalues --- 0.29787 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68120466D-03 Quartic linear search produced a step of 0.01433. Iteration 1 RMS(Cart)= 0.00006682 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000015 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 2.81725 0.00000 -0.00003 0.00003 -0.00000 2.81725 R2 2.81726 0.00000 -0.00003 0.00003 -0.00000 2.81726 R3 2.81730 0.00000 -0.00003 0.00003 0.00000 2.81730 R4 4.78479 -0.02050 -0.00000 0.00000 0.00000 4.78479 R5 2.06196 0.00000 -0.00000 0.00000 -0.00000 2.06196 R6 2.06189 0.00000 -0.00000 -0.00000 -0.00000 2.06189 R7 2.08438 -0.00000 0.00001 -0.00000 0.00001 2.08438 R8 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 R9 2.08424 -0.00000 0.00001 -0.00000 0.00001 2.08424 R10 2.06188 0.00000 -0.00000 0.00000 0.00000 2.06188 R11 2.06191 0.00000 -0.00000 0.00000 -0.00000 2.06191 R12 2.06191 0.00000 -0.00000 0.00000 0.00000 2.06192 R13 2.08432 0.00000 0.00001 0.00000 0.00001 2.08432 A1 2.05682 0.00000 0.00004 0.00001 0.00004 2.05687 A2 2.05647 0.00000 0.00004 0.00001 0.00005 2.05652 A3 1.71980 -0.00000 -0.00007 -0.00001 -0.00008 1.71971 A4 2.05692 -0.00000 0.00004 -0.00000 0.00003 2.05695 A5 1.71870 -0.00000 -0.00007 -0.00001 -0.00008 1.71862 A6 1.72023 -0.00000 -0.00007 -0.00001 -0.00008 1.72014 A7 1.95901 0.00000 0.00001 0.00001 0.00001 1.95902 A8 1.95904 0.00000 0.00001 0.00001 0.00001 1.95905 A9 1.85440 -0.00000 -0.00002 0.00001 -0.00001 1.85439 A10 1.92811 -0.00000 0.00002 -0.00001 0.00001 1.92812 A11 1.87925 -0.00000 -0.00001 -0.00001 -0.00001 1.87924 A12 1.87895 -0.00000 -0.00001 -0.00001 -0.00002 1.87894 A13 1.95895 0.00000 0.00001 -0.00000 0.00000 1.95896 A14 1.85468 -0.00000 -0.00002 0.00002 -0.00000 1.85468 A15 1.95904 0.00000 0.00001 0.00000 0.00001 1.95905 A16 1.87869 0.00000 -0.00001 -0.00001 -0.00001 1.87868 A17 1.92811 -0.00000 0.00002 -0.00001 0.00000 1.92811 A18 1.87930 0.00000 -0.00001 0.00000 -0.00000 1.87929 A19 1.95943 0.00000 0.00001 0.00000 0.00001 1.95944 A20 1.95872 0.00000 0.00001 -0.00000 0.00000 1.95872 A21 1.85443 -0.00000 -0.00002 0.00002 -0.00000 1.85443 A22 1.92801 -0.00000 0.00002 -0.00001 0.00000 1.92802 A23 1.87944 -0.00000 -0.00001 -0.00001 -0.00002 1.87942 A24 1.87874 0.00000 -0.00001 0.00001 0.00000 1.87874 D1 -2.91686 0.00000 0.00009 0.00000 0.00010 -2.91676 D2 -0.73280 0.00000 0.00013 0.00000 0.00013 -0.73267 D3 1.31659 0.00000 0.00011 0.00000 0.00011 1.31670 D4 0.72731 -0.00000 -0.00014 -0.00003 -0.00017 0.72715 D5 2.91137 -0.00000 -0.00011 -0.00003 -0.00013 2.91124 D6 -1.32242 -0.00000 -0.00012 -0.00003 -0.00015 -1.32258 D7 -1.09561 -0.00000 -0.00002 -0.00001 -0.00004 -1.09565 D8 1.08844 0.00000 0.00001 -0.00001 -0.00000 1.08844 D9 3.13784 -0.00000 -0.00001 -0.00001 -0.00002 3.13782 D10 2.91095 -0.00000 -0.00010 0.00001 -0.00009 2.91086 D11 -1.32303 -0.00000 -0.00012 0.00001 -0.00011 -1.32314 D12 0.72695 -0.00000 -0.00014 0.00003 -0.00011 0.72684 D13 -0.73335 0.00000 0.00013 0.00005 0.00018 -0.73318 D14 1.31585 0.00000 0.00011 0.00005 0.00016 1.31601 D15 -2.91735 0.00000 0.00009 0.00006 0.00016 -2.91719 D16 1.08906 0.00000 0.00001 0.00003 0.00004 1.08910 D17 3.13827 -0.00000 -0.00000 0.00003 0.00003 3.13829 D18 -1.09494 0.00000 -0.00002 0.00005 0.00003 -1.09492 D19 -2.92085 0.00000 0.00009 -0.00002 0.00007 -2.92078 D20 -0.73685 0.00000 0.00012 -0.00004 0.00009 -0.73677 D21 1.31212 0.00000 0.00011 -0.00002 0.00009 1.31221 D22 0.72335 -0.00000 -0.00014 -0.00006 -0.00020 0.72315 D23 2.90734 -0.00000 -0.00011 -0.00007 -0.00018 2.90716 D24 -1.32686 -0.00000 -0.00013 -0.00005 -0.00018 -1.32704 D25 -1.09818 -0.00000 -0.00002 -0.00004 -0.00006 -1.09824 D26 1.08582 -0.00000 0.00001 -0.00005 -0.00005 1.08577 D27 3.13480 0.00000 -0.00001 -0.00003 -0.00004 3.13475 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-4.345011D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4908 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4908 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4908 -DE/DX = 0.0 ! ! R4 R(1,14) 2.532 -DE/DX = -0.0205 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0911 -DE/DX = 0.0 ! ! R7 R(2,5) 1.103 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0911 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1029 -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) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.8474 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.8272 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.5372 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.8527 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.4744 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.5617 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.2429 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2446 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.2494 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.4728 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6732 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.656 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2398 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.2654 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2447 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6412 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.4724 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6758 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2669 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2263 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.2511 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.4671 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.684 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6436 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -167.1236 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.9865 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 75.435 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 41.6721 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 166.8091 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -75.7693 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.7738 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.3633 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7848 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 166.785 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -75.8042 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 41.651 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -42.018 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 75.3928 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -167.1521 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.3986 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.8094 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.7355 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -167.3525 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.2186 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 75.1791 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 41.4447 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 166.5786 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.0237 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9209 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.2129 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6106 -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 -0.116275 -0.208505 0.071155 2 6 0 -0.014323 -0.025766 1.547219 3 1 0 1.021077 -0.012688 1.891261 4 1 0 -0.541831 0.865523 1.890504 5 1 0 -0.507055 -0.901857 2.001431 6 6 0 -1.436829 0.045355 -0.572475 7 1 0 -1.360679 0.112307 -1.658856 8 1 0 -2.069023 -0.826609 -0.334836 9 1 0 -1.929404 0.931454 -0.169112 10 6 0 0.793002 -1.199625 -0.571908 11 1 0 0.803150 -1.106888 -1.659029 12 1 0 1.807995 -1.146816 -0.174991 13 1 0 0.388635 -2.195503 -0.324377 14 17 0 1.077858 1.934549 -0.660258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490822 0.000000 3 H 2.155157 1.091142 0.000000 4 H 2.155148 1.091103 1.792746 0.000000 5 H 2.087921 1.103009 1.771426 1.771199 0.000000 6 C 1.490828 2.553759 3.480614 2.745899 2.895978 7 H 2.155087 3.480036 4.276882 3.719650 3.892930 8 H 2.088087 2.899185 3.894445 3.185555 2.811326 9 H 2.155150 2.744011 3.720468 2.484295 3.177320 10 C 1.490850 2.553510 2.743728 3.479955 2.898429 11 H 2.155452 3.480964 3.721469 4.277682 3.893283 12 H 2.154955 2.746561 2.484932 3.719874 3.186892 13 H 2.087951 2.893614 3.173912 3.891188 2.808054 14 Cl 2.560000 3.147800 3.210172 3.205089 4.200207 6 7 8 9 10 6 C 0.000000 7 H 1.091102 0.000000 8 H 1.102934 1.770972 0.000000 9 H 1.091101 1.792704 1.771367 0.000000 10 C 2.553845 2.746081 2.895951 3.480695 0.000000 11 H 2.743314 2.483665 3.175126 3.720423 1.091117 12 H 3.479677 3.718567 3.893501 4.276376 1.091120 13 H 2.900917 3.188561 2.813195 3.895545 1.102977 14 Cl 3.146492 3.203783 4.199137 3.207966 3.148332 11 12 13 14 11 H 0.000000 12 H 1.792673 0.000000 13 H 1.771498 1.771057 0.000000 14 Cl 3.212997 3.203653 4.200616 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): 4.4287173 2.2348343 2.2346446 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 221.9061049664 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.116275 -0.208505 0.071155 2 C 2 1.9255 1.100 -0.014323 -0.025766 1.547219 3 H 3 1.4430 1.100 1.021077 -0.012688 1.891261 4 H 4 1.4430 1.100 -0.541831 0.865523 1.890504 5 H 5 1.4430 1.100 -0.507055 -0.901857 2.001431 6 C 6 1.9255 1.100 -1.436829 0.045355 -0.572475 7 H 7 1.4430 1.100 -1.360679 0.112307 -1.658856 8 H 8 1.4430 1.100 -2.069023 -0.826609 -0.334836 9 H 9 1.4430 1.100 -1.929404 0.931454 -0.169112 10 C 10 1.9255 1.100 0.793002 -1.199625 -0.571908 11 H 11 1.4430 1.100 0.803150 -1.106888 -1.659029 12 H 12 1.4430 1.100 1.807995 -1.146816 -0.174991 13 H 13 1.4430 1.100 0.388635 -2.195503 -0.324377 14 Cl 14 1.9735 1.100 1.077858 1.934549 -0.660258 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006587 0.011822 -0.004027 Rot= 1.000000 -0.000002 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= 4050732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1155. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 1155 1109. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1155. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 885 636. Error on total polarization charges = 0.00921 SCF Done: E(RB3LYP) = -618.037989509 A.U. after 8 cycles NFock= 8 Conv=0.83D-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 0.008342451 0.014967839 -0.005108294 2 6 0.000420630 0.000769362 -0.000539151 3 1 -0.000007229 -0.000059718 0.000037725 4 1 -0.000053576 -0.000019774 0.000025331 5 1 -0.000045531 -0.000058407 -0.000146330 6 6 0.000692396 0.000762132 -0.000165148 7 1 -0.000004270 -0.000030077 -0.000030678 8 1 0.000122010 -0.000052156 0.000055851 9 1 -0.000037238 -0.000010999 0.000020311 10 6 0.000281586 0.000981183 -0.000160171 11 1 -0.000008378 -0.000027852 -0.000015896 12 1 0.000010008 -0.000042524 0.000036547 13 1 -0.000107511 0.000071674 0.000073630 14 17 -0.009605347 -0.017250684 0.005916271 ------------------------------------------------------------------- Cartesian Forces: Max 0.017250684 RMS 0.004219795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020611895 RMS 0.002581861 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 --- 0.00368 0.00418 0.00420 0.02383 0.04944 Eigenvalues --- 0.05252 0.05261 0.06073 0.06079 0.06080 Eigenvalues --- 0.08150 0.08169 0.15629 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16706 0.22334 0.22394 0.29288 0.29765 Eigenvalues --- 0.29787 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.41848274D-05 EMin= 3.68120695D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00317037 RMS(Int)= 0.00001351 Iteration 2 RMS(Cart)= 0.00001802 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000955 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 2.81725 -0.00052 0.00000 -0.00211 -0.00211 2.81513 R2 2.81726 -0.00052 0.00000 -0.00210 -0.00210 2.81516 R3 2.81730 -0.00052 0.00000 -0.00211 -0.00211 2.81519 R4 4.83770 -0.02061 0.00000 0.00000 0.00000 4.83770 R5 2.06196 0.00002 0.00000 -0.00011 -0.00011 2.06185 R6 2.06189 0.00002 0.00000 -0.00011 -0.00011 2.06178 R7 2.08438 -0.00001 0.00000 0.00041 0.00041 2.08480 R8 2.06188 0.00002 0.00000 -0.00010 -0.00010 2.06178 R9 2.08424 -0.00001 0.00000 0.00041 0.00041 2.08465 R10 2.06188 0.00002 0.00000 -0.00011 -0.00011 2.06178 R11 2.06191 0.00002 0.00000 -0.00011 -0.00011 2.06180 R12 2.06192 0.00002 0.00000 -0.00011 -0.00011 2.06181 R13 2.08432 -0.00001 0.00000 0.00040 0.00040 2.08472 A1 2.05687 0.00006 0.00000 0.00248 0.00243 2.05930 A2 2.05652 0.00007 0.00000 0.00244 0.00239 2.05892 A3 1.71971 -0.00012 0.00000 -0.00495 -0.00494 1.71477 A4 2.05695 0.00005 0.00000 0.00241 0.00237 2.05932 A5 1.71862 -0.00011 0.00000 -0.00491 -0.00490 1.71372 A6 1.72014 -0.00011 0.00000 -0.00488 -0.00487 1.71528 A7 1.95902 0.00006 0.00000 0.00049 0.00049 1.95952 A8 1.95905 0.00005 0.00000 0.00045 0.00045 1.95950 A9 1.85439 -0.00025 0.00000 -0.00129 -0.00129 1.85310 A10 1.92812 0.00000 0.00000 0.00114 0.00114 1.92927 A11 1.87924 0.00006 0.00000 -0.00052 -0.00052 1.87872 A12 1.87894 0.00006 0.00000 -0.00048 -0.00048 1.87846 A13 1.95896 0.00006 0.00000 0.00046 0.00046 1.95942 A14 1.85468 -0.00025 0.00000 -0.00131 -0.00131 1.85337 A15 1.95905 0.00006 0.00000 0.00051 0.00051 1.95956 A16 1.87868 0.00006 0.00000 -0.00054 -0.00054 1.87814 A17 1.92811 -0.00000 0.00000 0.00113 0.00113 1.92924 A18 1.87929 0.00006 0.00000 -0.00046 -0.00046 1.87883 A19 1.95944 0.00006 0.00000 0.00051 0.00051 1.95995 A20 1.95872 0.00006 0.00000 0.00046 0.00046 1.95918 A21 1.85443 -0.00025 0.00000 -0.00129 -0.00129 1.85314 A22 1.92802 -0.00000 0.00000 0.00110 0.00110 1.92912 A23 1.87942 0.00007 0.00000 -0.00044 -0.00044 1.87898 A24 1.87874 0.00006 0.00000 -0.00053 -0.00053 1.87821 D1 -2.91676 0.00014 0.00000 0.00626 0.00627 -2.91049 D2 -0.73267 0.00023 0.00000 0.00854 0.00855 -0.72413 D3 1.31670 0.00019 0.00000 0.00742 0.00742 1.32412 D4 0.72715 -0.00024 0.00000 -0.00952 -0.00952 0.71763 D5 2.91124 -0.00014 0.00000 -0.00724 -0.00724 2.90399 D6 -1.32258 -0.00019 0.00000 -0.00837 -0.00837 -1.33095 D7 -1.09565 -0.00005 0.00000 -0.00164 -0.00164 -1.09729 D8 1.08844 0.00004 0.00000 0.00063 0.00063 1.08908 D9 3.13782 -0.00000 0.00000 -0.00049 -0.00049 3.13732 D10 2.91086 -0.00015 0.00000 -0.00708 -0.00708 2.90377 D11 -1.32314 -0.00019 0.00000 -0.00828 -0.00828 -1.33142 D12 0.72684 -0.00024 0.00000 -0.00936 -0.00937 0.71747 D13 -0.73318 0.00024 0.00000 0.00872 0.00872 -0.72446 D14 1.31601 0.00019 0.00000 0.00752 0.00752 1.32353 D15 -2.91719 0.00014 0.00000 0.00643 0.00643 -2.91076 D16 1.08910 0.00005 0.00000 0.00085 0.00085 1.08995 D17 3.13829 0.00000 0.00000 -0.00035 -0.00035 3.13794 D18 -1.09492 -0.00004 0.00000 -0.00143 -0.00143 -1.09635 D19 -2.92078 0.00014 0.00000 0.00646 0.00647 -2.91431 D20 -0.73677 0.00023 0.00000 0.00870 0.00870 -0.72807 D21 1.31221 0.00019 0.00000 0.00752 0.00752 1.31973 D22 0.72315 -0.00023 0.00000 -0.00934 -0.00934 0.71381 D23 2.90716 -0.00014 0.00000 -0.00710 -0.00711 2.90006 D24 -1.32704 -0.00019 0.00000 -0.00828 -0.00829 -1.33533 D25 -1.09824 -0.00005 0.00000 -0.00145 -0.00145 -1.09969 D26 1.08577 0.00004 0.00000 0.00078 0.00078 1.08655 D27 3.13475 -0.00000 0.00000 -0.00040 -0.00040 3.13435 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.010897 0.001800 NO RMS Displacement 0.003169 0.001200 NO Predicted change in Energy=-1.711359D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119508 -0.214272 0.073131 2 6 0 -0.014078 -0.025357 1.547043 3 1 0 1.021878 -0.012366 1.889231 4 1 0 -0.541148 0.866897 1.888312 5 1 0 -0.506534 -0.899936 2.004981 6 6 0 -1.436576 0.045742 -0.572609 7 1 0 -1.358323 0.113318 -1.658746 8 1 0 -2.071749 -0.824963 -0.337298 9 1 0 -1.927536 0.932250 -0.168333 10 6 0 0.793187 -1.199186 -0.572035 11 1 0 0.802361 -1.104812 -1.658966 12 1 0 1.807804 -1.144245 -0.174609 13 1 0 0.391939 -2.196969 -0.326159 14 17 0 1.074582 1.928830 -0.658215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489705 0.000000 3 H 2.154471 1.091085 0.000000 4 H 2.154434 1.091047 1.793363 0.000000 5 H 2.086137 1.103226 1.771220 1.771019 0.000000 6 C 1.489716 2.553718 3.479658 2.744489 2.898836 7 H 2.154386 3.478981 4.274259 3.717160 3.895526 8 H 2.086298 2.902433 3.897213 3.187235 2.818118 9 H 2.154480 2.742416 3.718186 2.481156 3.177962 10 C 1.489734 2.553438 2.742019 3.478859 2.901695 11 H 2.154777 3.479984 3.719049 4.275024 3.896111 12 H 2.154242 2.745042 2.481586 3.717245 3.188488 13 H 2.086168 2.896486 3.174471 3.893816 2.814917 14 Cl 2.560000 3.141207 3.203201 3.197356 4.194574 6 7 8 9 10 6 C 0.000000 7 H 1.091048 0.000000 8 H 1.103152 1.770755 0.000000 9 H 1.091045 1.793317 1.771199 0.000000 10 C 2.553760 2.744559 2.898793 3.479703 0.000000 11 H 2.741675 2.480403 3.175788 3.718057 1.091059 12 H 3.478574 3.715978 3.896067 4.273715 1.091061 13 H 2.904127 3.190083 2.819979 3.898318 1.103188 14 Cl 3.139945 3.196274 4.193537 3.200916 3.141830 11 12 13 14 11 H 0.000000 12 H 1.793261 0.000000 13 H 1.771334 1.770838 0.000000 14 Cl 3.206024 3.196135 4.195053 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): 4.4288080 2.2422079 2.2420142 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 222.0934432314 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.119508 -0.214272 0.073131 2 C 2 1.9255 1.100 -0.014078 -0.025357 1.547043 3 H 3 1.4430 1.100 1.021878 -0.012366 1.889231 4 H 4 1.4430 1.100 -0.541148 0.866897 1.888312 5 H 5 1.4430 1.100 -0.506534 -0.899936 2.004981 6 C 6 1.9255 1.100 -1.436576 0.045742 -0.572609 7 H 7 1.4430 1.100 -1.358323 0.113318 -1.658746 8 H 8 1.4430 1.100 -2.071749 -0.824963 -0.337298 9 H 9 1.4430 1.100 -1.927536 0.932250 -0.168333 10 C 10 1.9255 1.100 0.793187 -1.199186 -0.572035 11 H 11 1.4430 1.100 0.802361 -1.104812 -1.658966 12 H 12 1.4430 1.100 1.807804 -1.144245 -0.174609 13 H 13 1.4430 1.100 0.391939 -2.196969 -0.326159 14 Cl 14 1.9735 1.100 1.074582 1.928830 -0.658215 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.002451 -0.004326 0.001512 Rot= 1.000000 -0.000009 0.000001 -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= 4064688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1162. Iteration 1 A*A^-1 deviation from orthogonality is 1.15D-15 for 829 113. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1162. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1152 190. Error on total polarization charges = 0.00921 SCF Done: E(RB3LYP) = -618.038006782 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.009303632 0.016698093 -0.005696521 2 6 -0.000005799 0.000003377 0.000000731 3 1 -0.000014976 -0.000012401 0.000012352 4 1 -0.000014351 -0.000010689 0.000004567 5 1 -0.000017058 -0.000010923 -0.000008036 6 6 0.000008830 0.000013358 -0.000011361 7 1 0.000015138 0.000011745 -0.000009559 8 1 0.000004024 0.000004344 -0.000019248 9 1 0.000002367 0.000003448 -0.000008511 10 6 0.000010954 0.000010119 -0.000001079 11 1 0.000014101 0.000008532 0.000002363 12 1 0.000002286 -0.000000727 0.000010753 13 1 -0.000000164 0.000001641 -0.000007915 14 17 -0.009308984 -0.016719917 0.005731464 ------------------------------------------------------------------- Cartesian Forces: Max 0.016719917 RMS 0.004355894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019976531 RMS 0.002497067 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= -1.73D-05 DEPred=-1.71D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-02 DXNew= 5.0454D-01 1.0673D-01 Trust test= 1.01D+00 RLast= 3.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02353 0.04941 Eigenvalues --- 0.05243 0.05253 0.06081 0.06087 0.06089 Eigenvalues --- 0.08178 0.08197 0.15619 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16698 0.22469 0.22530 0.29306 0.29765 Eigenvalues --- 0.29787 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68145620D-03 Quartic linear search produced a step of 0.01147. Iteration 1 RMS(Cart)= 0.00005126 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 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 2.81513 0.00000 -0.00002 0.00002 -0.00000 2.81513 R2 2.81516 0.00000 -0.00002 0.00002 -0.00000 2.81515 R3 2.81519 0.00000 -0.00002 0.00003 0.00000 2.81519 R4 4.83770 -0.01998 0.00000 0.00000 0.00000 4.83770 R5 2.06185 0.00000 -0.00000 0.00000 -0.00000 2.06185 R6 2.06178 0.00000 -0.00000 -0.00000 -0.00000 2.06178 R7 2.08480 -0.00000 0.00000 -0.00000 0.00000 2.08480 R8 2.06178 0.00000 -0.00000 0.00000 0.00000 2.06178 R9 2.08465 -0.00000 0.00000 -0.00000 0.00000 2.08466 R10 2.06178 0.00000 -0.00000 0.00000 -0.00000 2.06177 R11 2.06180 0.00000 -0.00000 0.00000 -0.00000 2.06180 R12 2.06181 0.00000 -0.00000 0.00000 0.00000 2.06181 R13 2.08472 0.00000 0.00000 0.00000 0.00001 2.08473 A1 2.05930 0.00000 0.00003 0.00001 0.00003 2.05934 A2 2.05892 0.00000 0.00003 0.00001 0.00004 2.05896 A3 1.71477 -0.00000 -0.00006 -0.00002 -0.00008 1.71469 A4 2.05932 -0.00000 0.00003 -0.00001 0.00002 2.05934 A5 1.71372 -0.00000 -0.00006 0.00000 -0.00005 1.71366 A6 1.71528 -0.00000 -0.00006 -0.00000 -0.00006 1.71522 A7 1.95952 0.00000 0.00001 0.00000 0.00001 1.95952 A8 1.95950 0.00000 0.00001 0.00001 0.00001 1.95952 A9 1.85310 -0.00000 -0.00001 0.00000 -0.00001 1.85309 A10 1.92927 -0.00000 0.00001 -0.00000 0.00001 1.92928 A11 1.87872 0.00000 -0.00001 -0.00000 -0.00001 1.87871 A12 1.87846 -0.00000 -0.00001 -0.00001 -0.00001 1.87844 A13 1.95942 0.00000 0.00001 -0.00001 -0.00000 1.95942 A14 1.85337 -0.00000 -0.00001 0.00001 -0.00001 1.85336 A15 1.95956 0.00000 0.00001 0.00001 0.00001 1.95957 A16 1.87814 0.00000 -0.00001 -0.00000 -0.00001 1.87813 A17 1.92924 -0.00000 0.00001 -0.00001 0.00001 1.92925 A18 1.87883 0.00000 -0.00001 -0.00000 -0.00001 1.87882 A19 1.95995 0.00000 0.00001 -0.00000 0.00000 1.95995 A20 1.95918 0.00000 0.00001 0.00001 0.00001 1.95919 A21 1.85314 -0.00000 -0.00001 0.00001 -0.00000 1.85314 A22 1.92912 -0.00000 0.00001 -0.00001 0.00000 1.92912 A23 1.87898 -0.00000 -0.00001 -0.00001 -0.00002 1.87896 A24 1.87821 0.00000 -0.00001 0.00001 0.00000 1.87821 D1 -2.91049 0.00000 0.00007 0.00001 0.00008 -2.91041 D2 -0.72413 0.00000 0.00010 0.00001 0.00011 -0.72402 D3 1.32412 0.00000 0.00009 0.00001 0.00009 1.32421 D4 0.71763 -0.00000 -0.00011 -0.00001 -0.00012 0.71750 D5 2.90399 -0.00000 -0.00008 -0.00001 -0.00009 2.90390 D6 -1.33095 -0.00000 -0.00010 -0.00001 -0.00011 -1.33105 D7 -1.09729 -0.00000 -0.00002 -0.00000 -0.00002 -1.09731 D8 1.08908 0.00000 0.00001 0.00000 0.00001 1.08909 D9 3.13732 -0.00000 -0.00001 -0.00000 -0.00001 3.13732 D10 2.90377 -0.00000 -0.00008 -0.00002 -0.00010 2.90367 D11 -1.33142 -0.00000 -0.00009 -0.00002 -0.00012 -1.33154 D12 0.71747 -0.00000 -0.00011 -0.00001 -0.00012 0.71735 D13 -0.72446 0.00000 0.00010 0.00001 0.00011 -0.72435 D14 1.32353 0.00000 0.00009 0.00001 0.00009 1.32362 D15 -2.91076 0.00000 0.00007 0.00001 0.00009 -2.91067 D16 1.08995 0.00000 0.00001 0.00000 0.00001 1.08997 D17 3.13794 0.00000 -0.00000 0.00000 -0.00000 3.13794 D18 -1.09635 0.00000 -0.00002 0.00001 -0.00001 -1.09635 D19 -2.91431 0.00000 0.00007 0.00006 0.00014 -2.91418 D20 -0.72807 0.00000 0.00010 0.00006 0.00015 -0.72791 D21 1.31973 0.00000 0.00009 0.00007 0.00016 1.31989 D22 0.71381 -0.00000 -0.00011 0.00004 -0.00007 0.71374 D23 2.90006 -0.00000 -0.00008 0.00003 -0.00005 2.90000 D24 -1.33533 -0.00000 -0.00010 0.00005 -0.00005 -1.33538 D25 -1.09969 -0.00000 -0.00002 0.00004 0.00002 -1.09967 D26 1.08655 -0.00000 0.00001 0.00003 0.00004 1.08659 D27 3.13435 0.00000 -0.00000 0.00005 0.00005 3.13440 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-2.720929D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4897 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,14) 2.56 -DE/DX = -0.02 ! ! R5 R(2,3) 1.0911 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1032 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1032 -DE/DX = 0.0 ! ! R10 R(6,9) 1.091 -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) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9893 -DE/DX = 0.0 ! ! A2 A(2,1,10) 117.9671 -DE/DX = 0.0 ! ! A3 A(2,1,14) 98.2493 -DE/DX = 0.0 ! ! A4 A(6,1,10) 117.9904 -DE/DX = 0.0 ! ! A5 A(6,1,14) 98.1888 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.2781 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.272 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2714 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.1747 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.5389 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6427 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6277 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2665 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.1903 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.2744 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.6097 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.5376 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6491 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.2966 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2525 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.1772 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5304 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6574 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.6134 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.759 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.4894 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 75.8665 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 41.1169 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 166.3865 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -76.2576 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.87 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.3995 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7555 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 166.374 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -76.2849 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 41.1082 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -41.5084 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 75.8327 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.7743 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.4498 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7909 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8161 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.9779 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -41.7152 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 75.615 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 40.8984 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 166.1611 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.5087 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0077 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.255 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.5852 -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 -0.120481 -0.216020 0.073734 2 6 0 -0.015001 -0.027009 1.547629 3 1 0 1.020963 -0.014013 1.889792 4 1 0 -0.542065 0.865258 1.888871 5 1 0 -0.507448 -0.901561 2.005631 6 6 0 -1.437517 0.044063 -0.572042 7 1 0 -1.359229 0.111645 -1.658178 8 1 0 -2.072730 -0.826624 -0.336765 9 1 0 -1.928466 0.930578 -0.167768 10 6 0 0.792260 -1.200867 -0.571474 11 1 0 0.801447 -1.106436 -1.658400 12 1 0 1.806869 -1.145930 -0.174026 13 1 0 0.391028 -2.198679 -0.325676 14 17 0 1.086668 1.950526 -0.665598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489704 0.000000 3 H 2.154476 1.091084 0.000000 4 H 2.154441 1.091046 1.793369 0.000000 5 H 2.086129 1.103228 1.771214 1.771011 0.000000 6 C 1.489715 2.553743 3.479672 2.744501 2.898901 7 H 2.154386 3.478990 4.274248 3.717155 3.895589 8 H 2.086294 2.902512 3.897285 3.187296 2.818252 9 H 2.154488 2.742428 3.718190 2.481157 3.178001 10 C 1.489736 2.553470 2.742035 3.478878 2.901774 11 H 2.154781 3.479996 3.719038 4.275012 3.896190 12 H 2.154251 2.745049 2.481579 3.717245 3.188524 13 H 2.086170 2.896599 3.174568 3.893917 2.815096 14 Cl 2.588000 3.165863 3.223934 3.218056 4.220316 6 7 8 9 10 6 C 0.000000 7 H 1.091049 0.000000 8 H 1.103154 1.770752 0.000000 9 H 1.091044 1.793322 1.771195 0.000000 10 C 2.553773 2.744543 2.898847 3.479711 0.000000 11 H 2.741675 2.480371 3.175832 3.718042 1.091059 12 H 3.478583 3.715963 3.896117 4.273717 1.091061 13 H 2.904164 3.190072 2.820064 3.898364 1.103192 14 Cl 3.164627 3.217004 4.219300 3.221671 3.166514 11 12 13 14 11 H 0.000000 12 H 1.793264 0.000000 13 H 1.771324 1.770842 0.000000 14 Cl 3.226767 3.216889 4.220825 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): 4.4287264 2.2094585 2.2092786 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 221.3151553934 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.120481 -0.216020 0.073734 2 C 2 1.9255 1.100 -0.015001 -0.027009 1.547629 3 H 3 1.4430 1.100 1.020963 -0.014013 1.889792 4 H 4 1.4430 1.100 -0.542065 0.865258 1.888871 5 H 5 1.4430 1.100 -0.507448 -0.901561 2.005631 6 C 6 1.9255 1.100 -1.437517 0.044063 -0.572042 7 H 7 1.4430 1.100 -1.359229 0.111645 -1.658178 8 H 8 1.4430 1.100 -2.072730 -0.826624 -0.336765 9 H 9 1.4430 1.100 -1.928466 0.930578 -0.167768 10 C 10 1.9255 1.100 0.792260 -1.200867 -0.571474 11 H 11 1.4430 1.100 0.801447 -1.106436 -1.658400 12 H 12 1.4430 1.100 1.806869 -1.145930 -0.174026 13 H 13 1.4430 1.100 0.391028 -2.198679 -0.325676 14 Cl 14 1.9735 1.100 1.086668 1.950526 -0.665598 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.84D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006598 0.011842 -0.004030 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= 4071675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1157. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 876 630. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1157. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1153 190. Error on total polarization charges = 0.00922 SCF Done: E(RB3LYP) = -618.036947547 A.U. after 8 cycles NFock= 8 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 0.008126045 0.014580334 -0.004974654 2 6 0.000406536 0.000739889 -0.000527507 3 1 -0.000005543 -0.000057491 0.000037290 4 1 -0.000053629 -0.000016618 0.000024128 5 1 -0.000045049 -0.000058595 -0.000141349 6 6 0.000676386 0.000732033 -0.000154508 7 1 -0.000005513 -0.000029770 -0.000030796 8 1 0.000117441 -0.000049602 0.000050632 9 1 -0.000036975 -0.000008130 0.000021605 10 6 0.000265764 0.000952520 -0.000150683 11 1 -0.000008435 -0.000024677 -0.000017523 12 1 0.000011552 -0.000041620 0.000037020 13 1 -0.000102464 0.000069408 0.000068190 14 17 -0.009346117 -0.016787682 0.005758154 ------------------------------------------------------------------- Cartesian Forces: Max 0.016787682 RMS 0.004108029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020058206 RMS 0.002512440 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 --- 0.00368 0.00418 0.00420 0.02353 0.04941 Eigenvalues --- 0.05243 0.05253 0.06081 0.06087 0.06089 Eigenvalues --- 0.08179 0.08198 0.15619 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16698 0.22471 0.22532 0.29306 0.29765 Eigenvalues --- 0.29787 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.22554452D-05 EMin= 3.68145812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309186 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000905 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000905 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 2.81513 -0.00050 0.00000 -0.00204 -0.00204 2.81309 R2 2.81515 -0.00050 0.00000 -0.00203 -0.00203 2.81312 R3 2.81519 -0.00050 0.00000 -0.00203 -0.00203 2.81316 R4 4.89061 -0.02006 0.00000 0.00000 0.00000 4.89061 R5 2.06185 0.00002 0.00000 -0.00010 -0.00010 2.06175 R6 2.06178 0.00002 0.00000 -0.00010 -0.00010 2.06168 R7 2.08480 -0.00001 0.00000 0.00040 0.00040 2.08520 R8 2.06178 0.00002 0.00000 -0.00009 -0.00009 2.06169 R9 2.08466 -0.00001 0.00000 0.00040 0.00040 2.08506 R10 2.06177 0.00002 0.00000 -0.00010 -0.00010 2.06168 R11 2.06180 0.00002 0.00000 -0.00010 -0.00010 2.06170 R12 2.06181 0.00002 0.00000 -0.00010 -0.00010 2.06171 R13 2.08473 -0.00001 0.00000 0.00039 0.00039 2.08512 A1 2.05934 0.00005 0.00000 0.00233 0.00229 2.06163 A2 2.05896 0.00007 0.00000 0.00232 0.00228 2.06124 A3 1.71469 -0.00012 0.00000 -0.00485 -0.00484 1.70986 A4 2.05934 0.00004 0.00000 0.00226 0.00222 2.06156 A5 1.71366 -0.00011 0.00000 -0.00476 -0.00475 1.70891 A6 1.71522 -0.00011 0.00000 -0.00476 -0.00475 1.71047 A7 1.95952 0.00006 0.00000 0.00048 0.00048 1.96001 A8 1.95952 0.00005 0.00000 0.00042 0.00042 1.95994 A9 1.85309 -0.00024 0.00000 -0.00125 -0.00125 1.85184 A10 1.92928 0.00000 0.00000 0.00112 0.00111 1.93039 A11 1.87871 0.00006 0.00000 -0.00050 -0.00050 1.87821 A12 1.87844 0.00006 0.00000 -0.00047 -0.00047 1.87798 A13 1.95942 0.00006 0.00000 0.00045 0.00045 1.95987 A14 1.85336 -0.00024 0.00000 -0.00125 -0.00125 1.85211 A15 1.95957 0.00006 0.00000 0.00049 0.00049 1.96007 A16 1.87813 0.00006 0.00000 -0.00055 -0.00055 1.87758 A17 1.92925 0.00000 0.00000 0.00111 0.00111 1.93036 A18 1.87882 0.00006 0.00000 -0.00045 -0.00045 1.87837 A19 1.95995 0.00005 0.00000 0.00047 0.00047 1.96042 A20 1.95919 0.00006 0.00000 0.00045 0.00045 1.95963 A21 1.85314 -0.00024 0.00000 -0.00122 -0.00122 1.85192 A22 1.92912 -0.00000 0.00000 0.00108 0.00108 1.93020 A23 1.87896 0.00006 0.00000 -0.00046 -0.00046 1.87850 A24 1.87821 0.00006 0.00000 -0.00051 -0.00051 1.87770 D1 -2.91041 0.00013 0.00000 0.00617 0.00617 -2.90424 D2 -0.72402 0.00022 0.00000 0.00838 0.00838 -0.71564 D3 1.32421 0.00018 0.00000 0.00727 0.00728 1.33149 D4 0.71750 -0.00023 0.00000 -0.00929 -0.00929 0.70821 D5 2.90390 -0.00014 0.00000 -0.00708 -0.00708 2.89682 D6 -1.33105 -0.00018 0.00000 -0.00818 -0.00818 -1.33923 D7 -1.09731 -0.00005 0.00000 -0.00156 -0.00156 -1.09887 D8 1.08909 0.00004 0.00000 0.00065 0.00065 1.08973 D9 3.13732 -0.00000 0.00000 -0.00045 -0.00045 3.13686 D10 2.90367 -0.00014 0.00000 -0.00693 -0.00693 2.89674 D11 -1.33154 -0.00019 0.00000 -0.00812 -0.00812 -1.33966 D12 0.71735 -0.00023 0.00000 -0.00916 -0.00917 0.70819 D13 -0.72435 0.00023 0.00000 0.00854 0.00855 -0.71580 D14 1.32362 0.00018 0.00000 0.00736 0.00736 1.33098 D15 -2.91067 0.00014 0.00000 0.00631 0.00631 -2.90436 D16 1.08997 0.00005 0.00000 0.00085 0.00085 1.09082 D17 3.13794 0.00000 0.00000 -0.00034 -0.00034 3.13760 D18 -1.09635 -0.00004 0.00000 -0.00138 -0.00138 -1.09774 D19 -2.91418 0.00014 0.00000 0.00654 0.00654 -2.90763 D20 -0.72791 0.00023 0.00000 0.00871 0.00871 -0.71920 D21 1.31989 0.00018 0.00000 0.00758 0.00759 1.32748 D22 0.71374 -0.00022 0.00000 -0.00893 -0.00893 0.70481 D23 2.90000 -0.00014 0.00000 -0.00676 -0.00676 2.89324 D24 -1.33538 -0.00018 0.00000 -0.00789 -0.00789 -1.34327 D25 -1.09967 -0.00005 0.00000 -0.00123 -0.00123 -1.10090 D26 1.08659 0.00004 0.00000 0.00094 0.00094 1.08753 D27 3.13440 -0.00000 0.00000 -0.00019 -0.00019 3.13421 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.010619 0.001800 NO RMS Displacement 0.003091 0.001200 NO Predicted change in Energy=-1.614681D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123624 -0.221640 0.075669 2 6 0 -0.014752 -0.026586 1.547436 3 1 0 1.021752 -0.013637 1.887790 4 1 0 -0.541419 0.866616 1.886676 5 1 0 -0.506898 -0.899649 2.009103 6 6 0 -1.437253 0.044400 -0.572138 7 1 0 -1.356934 0.112555 -1.658039 8 1 0 -2.075367 -0.825043 -0.339134 9 1 0 -1.926639 0.931315 -0.166985 10 6 0 0.792416 -1.200431 -0.571590 11 1 0 0.800763 -1.104265 -1.658317 12 1 0 1.806621 -1.143550 -0.173532 13 1 0 0.394138 -2.200098 -0.327608 14 17 0 1.083493 1.944945 -0.663602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488623 0.000000 3 H 2.153818 1.091031 0.000000 4 H 2.153741 1.090996 1.793977 0.000000 5 H 2.084409 1.103441 1.771018 1.770839 0.000000 6 C 1.488641 2.553653 3.478695 2.743050 2.901653 7 H 2.153714 3.477914 4.271648 3.714657 3.898083 8 H 2.084577 2.905653 3.899964 3.188877 2.824868 9 H 2.153845 2.740826 3.715918 2.478012 3.178593 10 C 1.488660 2.553372 2.740370 3.477769 2.904938 11 H 2.154118 3.478981 3.716608 4.272329 3.898950 12 H 2.153571 2.743491 2.478259 3.714636 3.189946 13 H 2.084469 2.899507 3.175295 3.896544 2.821924 14 Cl 2.588000 3.159394 3.217058 3.210460 4.214785 6 7 8 9 10 6 C 0.000000 7 H 1.090999 0.000000 8 H 1.103364 1.770522 0.000000 9 H 1.090993 1.793927 1.771031 0.000000 10 C 2.553631 2.742993 2.901575 3.478694 0.000000 11 H 2.740060 2.477156 3.176528 3.715693 1.091005 12 H 3.477475 3.713441 3.898552 4.271106 1.091008 13 H 2.907157 3.191342 2.826547 3.900969 1.103398 14 Cl 3.158260 3.209711 4.213849 3.214806 3.160156 11 12 13 14 11 H 0.000000 12 H 1.793845 0.000000 13 H 1.771152 1.770633 0.000000 14 Cl 3.219794 3.209656 4.215387 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): 4.4289460 2.2165323 2.2163608 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 221.4970062131 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.123624 -0.221640 0.075669 2 C 2 1.9255 1.100 -0.014752 -0.026586 1.547436 3 H 3 1.4430 1.100 1.021752 -0.013637 1.887790 4 H 4 1.4430 1.100 -0.541419 0.866616 1.886676 5 H 5 1.4430 1.100 -0.506898 -0.899649 2.009103 6 C 6 1.9255 1.100 -1.437253 0.044400 -0.572138 7 H 7 1.4430 1.100 -1.356934 0.112555 -1.658039 8 H 8 1.4430 1.100 -2.075367 -0.825043 -0.339134 9 H 9 1.4430 1.100 -1.926639 0.931315 -0.166985 10 C 10 1.9255 1.100 0.792416 -1.200431 -0.571590 11 H 11 1.4430 1.100 0.800763 -1.104265 -1.658317 12 H 12 1.4430 1.100 1.806621 -1.143550 -0.173532 13 H 13 1.4430 1.100 0.394138 -2.200098 -0.327608 14 Cl 14 1.9735 1.100 1.083493 1.944945 -0.663602 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.84D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.002377 -0.004221 0.001484 Rot= 1.000000 -0.000007 0.000000 -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= 4071675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 559. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1144 744. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 559. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 721 226. Error on total polarization charges = 0.00922 SCF Done: E(RB3LYP) = -618.036963842 A.U. after 8 cycles NFock= 8 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 0.009063302 0.016267090 -0.005549788 2 6 -0.000006430 0.000002177 0.000001205 3 1 -0.000014940 -0.000013136 0.000012196 4 1 -0.000014338 -0.000011247 0.000004930 5 1 -0.000016883 -0.000012009 -0.000008397 6 6 0.000008272 0.000012170 -0.000010751 7 1 0.000014706 0.000012460 -0.000009232 8 1 0.000003856 0.000004789 -0.000019607 9 1 0.000002496 0.000003453 -0.000007814 10 6 0.000010810 0.000009915 -0.000000262 11 1 0.000014391 0.000010275 0.000001597 12 1 0.000002124 -0.000000295 0.000010256 13 1 -0.000000060 0.000001458 -0.000008926 14 17 -0.009067306 -0.016287101 0.005584595 ------------------------------------------------------------------- Cartesian Forces: Max 0.016287101 RMS 0.004243310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019459513 RMS 0.002432440 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= -1.63D-05 DEPred=-1.61D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.48D-02 DXNew= 5.0454D-01 1.0435D-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 --- 0.00368 0.00418 0.00420 0.02324 0.04938 Eigenvalues --- 0.05235 0.05245 0.06089 0.06095 0.06097 Eigenvalues --- 0.08206 0.08225 0.15610 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16692 0.22602 0.22664 0.29325 0.29765 Eigenvalues --- 0.29787 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68179132D-03 Quartic linear search produced a step of 0.01115. Iteration 1 RMS(Cart)= 0.00005846 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 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 2.81309 0.00000 -0.00002 0.00002 -0.00000 2.81309 R2 2.81312 0.00000 -0.00002 0.00002 0.00000 2.81312 R3 2.81316 0.00000 -0.00002 0.00002 0.00000 2.81316 R4 4.89061 -0.01946 0.00000 0.00000 0.00000 4.89061 R5 2.06175 0.00000 -0.00000 -0.00000 -0.00000 2.06175 R6 2.06168 0.00000 -0.00000 0.00000 -0.00000 2.06168 R7 2.08520 -0.00000 0.00000 -0.00000 0.00000 2.08520 R8 2.06169 0.00000 -0.00000 0.00000 0.00000 2.06169 R9 2.08506 -0.00000 0.00000 -0.00000 0.00000 2.08506 R10 2.06168 0.00000 -0.00000 -0.00000 -0.00000 2.06168 R11 2.06170 0.00000 -0.00000 0.00000 0.00000 2.06170 R12 2.06171 0.00000 -0.00000 0.00000 -0.00000 2.06171 R13 2.08512 0.00000 0.00000 0.00000 0.00001 2.08513 A1 2.06163 0.00000 0.00003 0.00000 0.00003 2.06166 A2 2.06124 0.00000 0.00003 0.00001 0.00004 2.06128 A3 1.70986 -0.00000 -0.00005 -0.00003 -0.00008 1.70978 A4 2.06156 -0.00000 0.00002 -0.00001 0.00002 2.06158 A5 1.70891 0.00000 -0.00005 0.00001 -0.00005 1.70886 A6 1.71047 -0.00000 -0.00005 -0.00001 -0.00006 1.71041 A7 1.96001 0.00000 0.00001 0.00000 0.00001 1.96002 A8 1.95994 0.00000 0.00000 0.00000 0.00001 1.95995 A9 1.85184 -0.00000 -0.00001 0.00000 -0.00001 1.85183 A10 1.93039 -0.00000 0.00001 -0.00000 0.00001 1.93040 A11 1.87821 0.00000 -0.00001 -0.00000 -0.00001 1.87820 A12 1.87798 0.00000 -0.00001 -0.00000 -0.00001 1.87797 A13 1.95987 0.00000 0.00001 -0.00000 0.00000 1.95987 A14 1.85211 -0.00000 -0.00001 0.00001 -0.00000 1.85211 A15 1.96007 0.00000 0.00001 0.00000 0.00001 1.96008 A16 1.87758 0.00000 -0.00001 -0.00000 -0.00001 1.87757 A17 1.93036 -0.00000 0.00001 -0.00001 0.00001 1.93037 A18 1.87837 -0.00000 -0.00001 -0.00000 -0.00001 1.87836 A19 1.96042 0.00000 0.00001 -0.00001 -0.00000 1.96042 A20 1.95963 0.00000 0.00000 0.00000 0.00001 1.95964 A21 1.85192 -0.00000 -0.00001 0.00002 0.00000 1.85192 A22 1.93020 -0.00000 0.00001 -0.00001 0.00000 1.93020 A23 1.87850 -0.00000 -0.00001 -0.00001 -0.00002 1.87849 A24 1.87770 0.00000 -0.00001 0.00001 0.00000 1.87770 D1 -2.90424 0.00000 0.00007 0.00001 0.00008 -2.90417 D2 -0.71564 0.00000 0.00009 0.00001 0.00010 -0.71553 D3 1.33149 0.00000 0.00008 0.00001 0.00009 1.33158 D4 0.70821 -0.00000 -0.00010 -0.00002 -0.00012 0.70810 D5 2.89682 -0.00000 -0.00008 -0.00001 -0.00009 2.89673 D6 -1.33923 -0.00000 -0.00009 -0.00001 -0.00010 -1.33934 D7 -1.09887 -0.00000 -0.00002 0.00000 -0.00001 -1.09889 D8 1.08973 0.00000 0.00001 0.00001 0.00001 1.08975 D9 3.13686 0.00000 -0.00001 0.00001 0.00000 3.13686 D10 2.89674 -0.00000 -0.00008 -0.00000 -0.00008 2.89666 D11 -1.33966 -0.00000 -0.00009 -0.00000 -0.00009 -1.33975 D12 0.70819 -0.00000 -0.00010 0.00000 -0.00010 0.70809 D13 -0.71580 0.00000 0.00010 0.00003 0.00012 -0.71568 D14 1.33098 0.00000 0.00008 0.00003 0.00011 1.33109 D15 -2.90436 0.00000 0.00007 0.00003 0.00010 -2.90426 D16 1.09082 0.00000 0.00001 0.00002 0.00003 1.09085 D17 3.13760 0.00000 -0.00000 0.00002 0.00002 3.13762 D18 -1.09774 0.00000 -0.00002 0.00003 0.00001 -1.09773 D19 -2.90763 0.00000 0.00007 0.00011 0.00018 -2.90745 D20 -0.71920 0.00000 0.00010 0.00009 0.00019 -0.71901 D21 1.32748 0.00000 0.00008 0.00011 0.00020 1.32768 D22 0.70481 -0.00000 -0.00010 0.00008 -0.00002 0.70479 D23 2.89324 -0.00000 -0.00008 0.00006 -0.00001 2.89323 D24 -1.34327 -0.00000 -0.00009 0.00009 -0.00000 -1.34327 D25 -1.10090 -0.00000 -0.00001 0.00008 0.00006 -1.10084 D26 1.08753 -0.00000 0.00001 0.00006 0.00007 1.08760 D27 3.13421 -0.00000 -0.00000 0.00008 0.00008 3.13429 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-2.557885D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4886 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4886 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4887 -DE/DX = 0.0 ! ! R4 R(1,14) 2.588 -DE/DX = -0.0195 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1034 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1034 -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) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1226 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.1004 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.9676 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.1186 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.9133 -DE/DX = 0.0 ! ! A6 A(10,1,14) 98.0028 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3002 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.2961 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.1026 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.6033 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.6133 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.6 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.2923 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.1184 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3035 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5773 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.6014 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.6227 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3238 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.2787 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.1071 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.5923 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6302 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.5841 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.4009 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -41.003 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 76.2889 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 40.5777 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.9756 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -76.7325 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -62.9608 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4372 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7291 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.9711 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -76.7568 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 40.576 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -41.0125 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 76.2596 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.4075 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.4992 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7714 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.8958 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.5951 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -41.2071 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.059 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 40.3824 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.7705 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -76.9635 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0772 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.3109 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.5769 -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 -0.124595 -0.223386 0.076269 2 6 0 -0.015674 -0.028236 1.548019 3 1 0 1.020839 -0.015279 1.888345 4 1 0 -0.542337 0.864979 1.887228 5 1 0 -0.507808 -0.901274 2.009750 6 6 0 -1.438198 0.042715 -0.571567 7 1 0 -1.357857 0.110857 -1.657469 8 1 0 -2.076356 -0.826702 -0.338576 9 1 0 -1.927564 0.929646 -0.166425 10 6 0 0.791491 -1.202111 -0.571029 11 1 0 0.799880 -1.105857 -1.657748 12 1 0 1.805679 -1.145254 -0.172922 13 1 0 0.393211 -2.201809 -0.327159 14 17 0 1.095587 1.966642 -0.670986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488622 0.000000 3 H 2.153822 1.091031 0.000000 4 H 2.153746 1.090996 1.793983 0.000000 5 H 2.084402 1.103443 1.771012 1.770834 0.000000 6 C 1.488641 2.553674 3.478705 2.743057 2.901713 7 H 2.153717 3.477924 4.271639 3.714654 3.898139 8 H 2.084575 2.905718 3.900025 3.188919 2.824985 9 H 2.153852 2.740835 3.715917 2.478009 3.178634 10 C 1.488661 2.553401 2.740381 3.477785 2.905013 11 H 2.154117 3.478984 3.716578 4.272306 3.899031 12 H 2.153577 2.743482 2.478233 3.714625 3.189954 13 H 2.084474 2.899637 3.175419 3.896659 2.822121 14 Cl 2.616000 3.184089 3.237866 3.231241 4.240538 6 7 8 9 10 6 C 0.000000 7 H 1.091000 0.000000 8 H 1.103365 1.770518 0.000000 9 H 1.090993 1.793932 1.771026 0.000000 10 C 2.553646 2.742979 2.901640 3.478700 0.000000 11 H 2.740073 2.477140 3.176614 3.715678 1.091006 12 H 3.477488 3.713442 3.898603 4.271107 1.091008 13 H 2.907177 3.191299 2.826625 3.901005 1.103402 14 Cl 3.182993 3.230553 4.239633 3.235643 3.184879 11 12 13 14 11 H 0.000000 12 H 1.793848 0.000000 13 H 1.771146 1.770639 0.000000 14 Cl 3.240584 3.230510 4.241170 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): 4.4288702 2.1842681 2.1841078 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 220.7283946874 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.124595 -0.223386 0.076269 2 C 2 1.9255 1.100 -0.015674 -0.028236 1.548019 3 H 3 1.4430 1.100 1.020839 -0.015279 1.888345 4 H 4 1.4430 1.100 -0.542337 0.864979 1.887228 5 H 5 1.4430 1.100 -0.507808 -0.901274 2.009750 6 C 6 1.9255 1.100 -1.438198 0.042715 -0.571567 7 H 7 1.4430 1.100 -1.357857 0.110857 -1.657469 8 H 8 1.4430 1.100 -2.076356 -0.826702 -0.338576 9 H 9 1.4430 1.100 -1.927564 0.929646 -0.166425 10 C 10 1.9255 1.100 0.791491 -1.202111 -0.571029 11 H 11 1.4430 1.100 0.799880 -1.105857 -1.657748 12 H 12 1.4430 1.100 1.805679 -1.145254 -0.172922 13 H 13 1.4430 1.100 0.393211 -2.201809 -0.327159 14 Cl 14 1.9735 1.100 1.095587 1.966642 -0.670986 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006602 0.011842 -0.004030 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= 4078668. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1157. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 977 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1157. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1165 1158. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -618.035932851 A.U. after 8 cycles NFock= 8 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 0.007911923 0.014197647 -0.004842992 2 6 0.000391205 0.000707615 -0.000515085 3 1 -0.000003603 -0.000053913 0.000036917 4 1 -0.000052781 -0.000013666 0.000023578 5 1 -0.000043826 -0.000057622 -0.000136168 6 6 0.000659660 0.000703702 -0.000143729 7 1 -0.000005412 -0.000029221 -0.000031102 8 1 0.000112718 -0.000046928 0.000046884 9 1 -0.000036486 -0.000005261 0.000022211 10 6 0.000251522 0.000923859 -0.000141762 11 1 -0.000010617 -0.000025244 -0.000018028 12 1 0.000012652 -0.000041537 0.000037331 13 1 -0.000097730 0.000067029 0.000063686 14 17 -0.009089224 -0.016326460 0.005598259 ------------------------------------------------------------------- Cartesian Forces: Max 0.016326460 RMS 0.003997070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019506589 RMS 0.002443269 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 --- 0.00368 0.00418 0.00420 0.02324 0.04937 Eigenvalues --- 0.05235 0.05245 0.06089 0.06095 0.06097 Eigenvalues --- 0.08206 0.08225 0.15610 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16692 0.22604 0.22666 0.29325 0.29765 Eigenvalues --- 0.29787 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02514548D-05 EMin= 3.68179271D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300389 RMS(Int)= 0.00001203 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00000852 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000852 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 2.81309 -0.00049 0.00000 -0.00197 -0.00197 2.81112 R2 2.81312 -0.00049 0.00000 -0.00196 -0.00196 2.81116 R3 2.81316 -0.00049 0.00000 -0.00196 -0.00196 2.81120 R4 4.94352 -0.01951 0.00000 0.00000 0.00000 4.94352 R5 2.06175 0.00002 0.00000 -0.00009 -0.00009 2.06166 R6 2.06168 0.00002 0.00000 -0.00008 -0.00008 2.06160 R7 2.08520 -0.00000 0.00000 0.00039 0.00039 2.08560 R8 2.06169 0.00002 0.00000 -0.00008 -0.00008 2.06161 R9 2.08506 -0.00001 0.00000 0.00038 0.00038 2.08544 R10 2.06168 0.00002 0.00000 -0.00009 -0.00009 2.06159 R11 2.06170 0.00002 0.00000 -0.00009 -0.00009 2.06161 R12 2.06171 0.00002 0.00000 -0.00009 -0.00009 2.06161 R13 2.08513 -0.00001 0.00000 0.00038 0.00038 2.08550 A1 2.06166 0.00005 0.00000 0.00219 0.00215 2.06381 A2 2.06128 0.00006 0.00000 0.00220 0.00216 2.06344 A3 1.70978 -0.00011 0.00000 -0.00471 -0.00470 1.70507 A4 2.06158 0.00004 0.00000 0.00211 0.00208 2.06365 A5 1.70886 -0.00010 0.00000 -0.00463 -0.00462 1.70425 A6 1.71041 -0.00011 0.00000 -0.00462 -0.00461 1.70580 A7 1.96002 0.00006 0.00000 0.00048 0.00047 1.96049 A8 1.95995 0.00005 0.00000 0.00040 0.00040 1.96034 A9 1.85183 -0.00023 0.00000 -0.00120 -0.00120 1.85063 A10 1.93040 0.00000 0.00000 0.00108 0.00108 1.93148 A11 1.87820 0.00006 0.00000 -0.00049 -0.00049 1.87771 A12 1.87797 0.00006 0.00000 -0.00046 -0.00046 1.87751 A13 1.95987 0.00005 0.00000 0.00043 0.00043 1.96030 A14 1.85211 -0.00023 0.00000 -0.00119 -0.00119 1.85092 A15 1.96008 0.00005 0.00000 0.00048 0.00048 1.96055 A16 1.87757 0.00005 0.00000 -0.00056 -0.00056 1.87701 A17 1.93037 0.00000 0.00000 0.00108 0.00108 1.93144 A18 1.87836 0.00006 0.00000 -0.00044 -0.00044 1.87792 A19 1.96042 0.00005 0.00000 0.00044 0.00044 1.96086 A20 1.95964 0.00006 0.00000 0.00044 0.00044 1.96008 A21 1.85192 -0.00023 0.00000 -0.00116 -0.00116 1.85076 A22 1.93020 0.00000 0.00000 0.00106 0.00106 1.93126 A23 1.87849 0.00006 0.00000 -0.00048 -0.00048 1.87801 A24 1.87770 0.00005 0.00000 -0.00050 -0.00050 1.87720 D1 -2.90417 0.00013 0.00000 0.00612 0.00612 -2.89804 D2 -0.71553 0.00022 0.00000 0.00826 0.00826 -0.70727 D3 1.33158 0.00017 0.00000 0.00719 0.00719 1.33877 D4 0.70810 -0.00022 0.00000 -0.00895 -0.00896 0.69914 D5 2.89673 -0.00013 0.00000 -0.00681 -0.00682 2.88991 D6 -1.33934 -0.00018 0.00000 -0.00789 -0.00789 -1.34723 D7 -1.09889 -0.00004 0.00000 -0.00142 -0.00142 -1.10031 D8 1.08975 0.00004 0.00000 0.00072 0.00072 1.09046 D9 3.13686 -0.00000 0.00000 -0.00036 -0.00036 3.13651 D10 2.89666 -0.00014 0.00000 -0.00675 -0.00675 2.88991 D11 -1.33975 -0.00018 0.00000 -0.00792 -0.00792 -1.34767 D12 0.70809 -0.00022 0.00000 -0.00892 -0.00892 0.69916 D13 -0.71568 0.00022 0.00000 0.00835 0.00835 -0.70733 D14 1.33109 0.00017 0.00000 0.00718 0.00719 1.33828 D15 -2.90426 0.00013 0.00000 0.00618 0.00618 -2.89807 D16 1.09085 0.00005 0.00000 0.00084 0.00084 1.09169 D17 3.13762 0.00000 0.00000 -0.00032 -0.00032 3.13730 D18 -1.09773 -0.00004 0.00000 -0.00133 -0.00133 -1.09905 D19 -2.90745 0.00013 0.00000 0.00645 0.00645 -2.90101 D20 -0.71901 0.00022 0.00000 0.00857 0.00857 -0.71044 D21 1.32768 0.00018 0.00000 0.00749 0.00750 1.33517 D22 0.70479 -0.00022 0.00000 -0.00865 -0.00865 0.69613 D23 2.89323 -0.00013 0.00000 -0.00653 -0.00653 2.88670 D24 -1.34327 -0.00017 0.00000 -0.00760 -0.00760 -1.35087 D25 -1.10084 -0.00004 0.00000 -0.00114 -0.00114 -1.10198 D26 1.08760 0.00004 0.00000 0.00099 0.00099 1.08859 D27 3.13429 -0.00000 0.00000 -0.00009 -0.00009 3.13420 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.010312 0.001800 NO RMS Displacement 0.003003 0.001200 NO Predicted change in Energy=-1.514266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127640 -0.228843 0.078156 2 6 0 -0.015432 -0.027822 1.547814 3 1 0 1.021605 -0.014815 1.886381 4 1 0 -0.541792 0.866258 1.885070 5 1 0 -0.507188 -0.899436 2.013118 6 6 0 -1.437914 0.043029 -0.571638 7 1 0 -1.355594 0.111700 -1.657313 8 1 0 -2.078907 -0.825149 -0.340864 9 1 0 -1.925757 0.930360 -0.165657 10 6 0 0.791618 -1.201684 -0.571129 11 1 0 0.799212 -1.103697 -1.657649 12 1 0 1.805401 -1.143008 -0.172390 13 1 0 0.396174 -2.203178 -0.329119 14 17 0 1.092512 1.961218 -0.669050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487580 0.000000 3 H 2.153195 1.090982 0.000000 4 H 2.153068 1.090951 1.794575 0.000000 5 H 2.082745 1.103650 1.770826 1.770669 0.000000 6 C 1.487604 2.553537 3.477706 2.741560 2.904385 7 H 2.153067 3.476829 4.269058 3.712157 3.900545 8 H 2.082931 2.908739 3.902619 3.190355 2.831439 9 H 2.153235 2.739241 3.713645 2.474864 3.179238 10 C 1.487624 2.553273 2.738779 3.476676 2.908020 11 H 2.153473 3.477952 3.714199 4.269645 3.901658 12 H 2.152933 2.741929 2.475014 3.712089 3.191213 13 H 2.082848 2.902495 3.176246 3.899212 2.828759 14 Cl 2.616000 3.177783 3.231093 3.223882 4.235140 6 7 8 9 10 6 C 0.000000 7 H 1.090955 0.000000 8 H 1.103567 1.770284 0.000000 9 H 1.090948 1.794527 1.770866 0.000000 10 C 2.553453 2.741403 2.904257 3.477664 0.000000 11 H 2.738455 2.473940 3.177276 3.713339 1.090956 12 H 3.476374 3.710954 3.900931 4.268541 1.090960 13 H 2.910007 3.192405 2.832865 3.903479 1.103601 14 Cl 3.176790 3.223447 4.234318 3.228935 3.178691 11 12 13 14 11 H 0.000000 12 H 1.794424 0.000000 13 H 1.770958 1.770437 0.000000 14 Cl 3.233738 3.223524 4.235875 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): 4.4292129 2.1910345 2.1908881 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 220.9043794621 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.127640 -0.228843 0.078156 2 C 2 1.9255 1.100 -0.015432 -0.027822 1.547814 3 H 3 1.4430 1.100 1.021605 -0.014815 1.886381 4 H 4 1.4430 1.100 -0.541792 0.866258 1.885070 5 H 5 1.4430 1.100 -0.507188 -0.899436 2.013118 6 C 6 1.9255 1.100 -1.437914 0.043029 -0.571638 7 H 7 1.4430 1.100 -1.355594 0.111700 -1.657313 8 H 8 1.4430 1.100 -2.078907 -0.825149 -0.340864 9 H 9 1.4430 1.100 -1.925757 0.930360 -0.165657 10 C 10 1.9255 1.100 0.791618 -1.201684 -0.571129 11 H 11 1.4430 1.100 0.799212 -1.103697 -1.657649 12 H 12 1.4430 1.100 1.805401 -1.143008 -0.172390 13 H 13 1.4430 1.100 0.396174 -2.203178 -0.329119 14 Cl 14 1.9735 1.100 1.092512 1.961218 -0.669050 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002303 -0.004100 0.001447 Rot= 1.000000 -0.000006 -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= 4064688. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1163. Iteration 1 A*A^-1 deviation from orthogonality is 1.49D-15 for 789 313. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1160. Iteration 1 A^-1*A deviation from orthogonality is 1.40D-15 for 711 479. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -618.035948137 A.U. after 8 cycles NFock= 8 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 0.008824849 0.015838769 -0.005403311 2 6 -0.000006830 0.000000079 0.000001412 3 1 -0.000014039 -0.000013171 0.000011527 4 1 -0.000013563 -0.000010604 0.000004549 5 1 -0.000015986 -0.000012111 -0.000008091 6 6 0.000008085 0.000012708 -0.000011103 7 1 0.000013886 0.000012429 -0.000008451 8 1 0.000003228 0.000005012 -0.000019046 9 1 0.000002909 0.000003684 -0.000006952 10 6 0.000009881 0.000009599 -0.000000179 11 1 0.000013986 0.000010831 0.000001089 12 1 0.000001657 -0.000000380 0.000009948 13 1 0.000000027 0.000000657 -0.000008478 14 17 -0.008828089 -0.015857503 0.005437085 ------------------------------------------------------------------- Cartesian Forces: Max 0.015857503 RMS 0.004131473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018946153 RMS 0.002368270 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= -1.53D-05 DEPred=-1.51D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 5.0454D-01 1.0169D-01 Trust test= 1.01D+00 RLast= 3.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02295 0.04935 Eigenvalues --- 0.05227 0.05237 0.06096 0.06103 0.06105 Eigenvalues --- 0.08232 0.08251 0.15602 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16688 0.22730 0.22793 0.29342 0.29765 Eigenvalues --- 0.29787 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68208567D-03 Quartic linear search produced a step of 0.01123. Iteration 1 RMS(Cart)= 0.00006072 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 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 2.81112 0.00000 -0.00002 0.00002 -0.00000 2.81112 R2 2.81116 0.00000 -0.00002 0.00002 0.00000 2.81117 R3 2.81120 0.00000 -0.00002 0.00002 0.00000 2.81120 R4 4.94352 -0.01895 0.00000 0.00000 0.00000 4.94352 R5 2.06166 0.00000 -0.00000 0.00000 -0.00000 2.06166 R6 2.06160 0.00000 -0.00000 0.00000 0.00000 2.06160 R7 2.08560 -0.00000 0.00000 -0.00000 0.00000 2.08560 R8 2.06161 0.00000 -0.00000 0.00000 0.00000 2.06161 R9 2.08544 -0.00000 0.00000 -0.00000 0.00000 2.08544 R10 2.06159 0.00000 -0.00000 -0.00000 -0.00000 2.06159 R11 2.06161 0.00000 -0.00000 0.00000 0.00000 2.06161 R12 2.06161 0.00000 -0.00000 0.00000 -0.00000 2.06161 R13 2.08550 0.00000 0.00000 0.00001 0.00001 2.08551 A1 2.06381 0.00000 0.00002 0.00000 0.00003 2.06384 A2 2.06344 0.00000 0.00002 0.00001 0.00003 2.06347 A3 1.70507 -0.00000 -0.00005 -0.00002 -0.00008 1.70500 A4 2.06365 -0.00000 0.00002 0.00000 0.00002 2.06368 A5 1.70425 -0.00000 -0.00005 0.00000 -0.00005 1.70419 A6 1.70580 -0.00000 -0.00005 -0.00000 -0.00006 1.70575 A7 1.96049 0.00000 0.00001 -0.00000 0.00000 1.96049 A8 1.96034 0.00000 0.00000 -0.00000 0.00000 1.96035 A9 1.85063 -0.00000 -0.00001 0.00001 -0.00000 1.85062 A10 1.93148 -0.00000 0.00001 -0.00000 0.00001 1.93149 A11 1.87771 0.00000 -0.00001 -0.00000 -0.00001 1.87770 A12 1.87751 0.00000 -0.00001 0.00000 -0.00000 1.87750 A13 1.96030 0.00000 0.00000 0.00000 0.00001 1.96031 A14 1.85092 -0.00000 -0.00001 0.00001 -0.00000 1.85092 A15 1.96055 0.00000 0.00001 -0.00000 0.00000 1.96056 A16 1.87701 -0.00000 -0.00001 -0.00000 -0.00001 1.87700 A17 1.93144 -0.00000 0.00001 -0.00000 0.00001 1.93145 A18 1.87792 -0.00000 -0.00000 -0.00000 -0.00001 1.87791 A19 1.96086 -0.00000 0.00000 -0.00001 -0.00000 1.96086 A20 1.96008 0.00000 0.00000 -0.00000 0.00000 1.96008 A21 1.85076 -0.00000 -0.00001 0.00002 0.00001 1.85077 A22 1.93126 -0.00000 0.00001 -0.00001 0.00000 1.93126 A23 1.87801 -0.00000 -0.00001 -0.00000 -0.00001 1.87800 A24 1.87720 0.00000 -0.00001 0.00001 -0.00000 1.87720 D1 -2.89804 0.00000 0.00007 0.00002 0.00008 -2.89796 D2 -0.70727 0.00000 0.00009 0.00001 0.00010 -0.70717 D3 1.33877 0.00000 0.00008 0.00002 0.00010 1.33887 D4 0.69914 -0.00000 -0.00010 -0.00001 -0.00011 0.69902 D5 2.88991 -0.00000 -0.00008 -0.00002 -0.00009 2.88982 D6 -1.34723 -0.00000 -0.00009 -0.00001 -0.00010 -1.34733 D7 -1.10031 -0.00000 -0.00002 0.00000 -0.00001 -1.10032 D8 1.09046 0.00000 0.00001 -0.00000 0.00001 1.09047 D9 3.13651 0.00000 -0.00000 0.00000 0.00000 3.13651 D10 2.88991 -0.00000 -0.00008 0.00001 -0.00006 2.88985 D11 -1.34767 -0.00000 -0.00009 0.00002 -0.00007 -1.34774 D12 0.69916 -0.00000 -0.00010 0.00002 -0.00008 0.69908 D13 -0.70733 0.00000 0.00009 0.00004 0.00014 -0.70719 D14 1.33828 0.00000 0.00008 0.00005 0.00013 1.33840 D15 -2.89807 0.00000 0.00007 0.00005 0.00012 -2.89796 D16 1.09169 0.00000 0.00001 0.00004 0.00005 1.09174 D17 3.13730 0.00000 -0.00000 0.00004 0.00004 3.13734 D18 -1.09905 0.00000 -0.00001 0.00005 0.00003 -1.09902 D19 -2.90101 0.00000 0.00007 0.00011 0.00019 -2.90082 D20 -0.71044 0.00000 0.00010 0.00009 0.00019 -0.71025 D21 1.33517 0.00000 0.00008 0.00011 0.00019 1.33537 D22 0.69613 -0.00000 -0.00010 0.00008 -0.00001 0.69612 D23 2.88670 -0.00000 -0.00007 0.00006 -0.00001 2.88669 D24 -1.35087 -0.00000 -0.00009 0.00008 -0.00000 -1.35088 D25 -1.10198 -0.00000 -0.00001 0.00009 0.00007 -1.10191 D26 1.08859 -0.00000 0.00001 0.00006 0.00008 1.08866 D27 3.13420 -0.00000 -0.00000 0.00008 0.00008 3.13428 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-2.430141D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4876 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4876 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4876 -DE/DX = 0.0 ! ! R4 R(1,14) 2.616 -DE/DX = -0.0189 ! ! R5 R(2,3) 1.091 -DE/DX = 0.0 ! ! R6 R(2,4) 1.091 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1037 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1036 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -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) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2477 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.2266 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.6936 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.2386 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.6461 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.7353 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3278 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3194 -DE/DX = 0.0 ! ! A9 A(1,2,5) 106.0331 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.6657 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5849 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5732 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3172 -DE/DX = 0.0 ! ! A14 A(1,6,8) 106.0502 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3315 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.5448 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.6635 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5968 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3491 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3044 -DE/DX = 0.0 ! ! A21 A(1,10,13) 106.0407 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.6531 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.6019 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.5556 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.0457 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -40.5235 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 76.7061 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 40.0576 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.5798 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -77.1905 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.0432 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.479 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7086 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.5795 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -77.2159 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 40.0591 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.527 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 76.6776 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -166.0474 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.5494 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7539 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -62.9711 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -166.2154 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -40.7052 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.4999 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.8855 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.3958 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.3992 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1388 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.3714 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.5764 -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 -0.128613 -0.230591 0.078753 2 6 0 -0.016355 -0.029480 1.548393 3 1 0 1.020692 -0.016462 1.886928 4 1 0 -0.542710 0.864615 1.885617 5 1 0 -0.508094 -0.901071 2.013763 6 6 0 -1.438861 0.041347 -0.571068 7 1 0 -1.356526 0.109991 -1.656745 8 1 0 -2.079908 -0.826793 -0.340294 9 1 0 -1.926667 0.928705 -0.165105 10 6 0 0.790695 -1.203364 -0.570565 11 1 0 0.798341 -1.105285 -1.657077 12 1 0 1.804456 -1.144707 -0.171769 13 1 0 0.395255 -2.204892 -0.328667 14 17 0 1.104595 1.982919 -0.676436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487578 0.000000 3 H 2.153195 1.090982 0.000000 4 H 2.153070 1.090951 1.794582 0.000000 5 H 2.082742 1.103652 1.770821 1.770668 0.000000 6 C 1.487605 2.553557 3.477713 2.741561 2.904450 7 H 2.153073 3.476841 4.269048 3.712153 3.900604 8 H 2.082933 2.908797 3.902675 3.190379 2.831555 9 H 2.153238 2.739249 3.713638 2.474855 3.179292 10 C 1.487625 2.553295 2.738778 3.476684 2.908089 11 H 2.153472 3.477949 3.714155 4.269614 3.901736 12 H 2.152934 2.741905 2.474965 3.712061 3.191206 13 H 2.082857 2.902619 3.176359 3.899321 2.828952 14 Cl 2.644000 3.202521 3.251983 3.244739 4.260907 6 7 8 9 10 6 C 0.000000 7 H 1.090956 0.000000 8 H 1.103569 1.770279 0.000000 9 H 1.090947 1.794532 1.770861 0.000000 10 C 2.553473 2.741395 2.904340 3.477668 0.000000 11 H 2.738476 2.473934 3.177387 3.713323 1.090957 12 H 3.476388 3.710961 3.900994 4.268532 1.090959 13 H 2.910040 3.192369 2.832971 3.903525 1.103606 14 Cl 3.201557 3.244377 4.260109 3.249827 3.203457 11 12 13 14 11 H 0.000000 12 H 1.794426 0.000000 13 H 1.770957 1.770440 0.000000 14 Cl 3.254605 3.244462 4.261674 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): 4.4291416 2.1592569 2.1591160 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 220.1453716109 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.128613 -0.230591 0.078753 2 C 2 1.9255 1.100 -0.016355 -0.029480 1.548393 3 H 3 1.4430 1.100 1.020692 -0.016462 1.886928 4 H 4 1.4430 1.100 -0.542710 0.864615 1.885617 5 H 5 1.4430 1.100 -0.508094 -0.901071 2.013763 6 C 6 1.9255 1.100 -1.438861 0.041347 -0.571068 7 H 7 1.4430 1.100 -1.356526 0.109991 -1.656745 8 H 8 1.4430 1.100 -2.079908 -0.826793 -0.340294 9 H 9 1.4430 1.100 -1.926667 0.928705 -0.165105 10 C 10 1.9255 1.100 0.790695 -1.203364 -0.570565 11 H 11 1.4430 1.100 0.798341 -1.105285 -1.657077 12 H 12 1.4430 1.100 1.804456 -1.144707 -0.171769 13 H 13 1.4430 1.100 0.395255 -2.204892 -0.328667 14 Cl 14 1.9735 1.100 1.104595 1.982919 -0.676436 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006596 0.011842 -0.004032 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= 4078668. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1163. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 895 419. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1163. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 905 622. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -618.034945227 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 0.007699883 0.013818772 -0.004712788 2 6 0.000375647 0.000676624 -0.000502195 3 1 -0.000000898 -0.000049708 0.000036170 4 1 -0.000051534 -0.000011635 0.000024089 5 1 -0.000041956 -0.000055513 -0.000130735 6 6 0.000642420 0.000678171 -0.000133993 7 1 -0.000005082 -0.000029252 -0.000031065 8 1 0.000107885 -0.000044311 0.000044140 9 1 -0.000036755 -0.000003571 0.000022407 10 6 0.000237948 0.000895286 -0.000133952 11 1 -0.000013457 -0.000026261 -0.000018488 12 1 0.000013316 -0.000043242 0.000038088 13 1 -0.000093340 0.000064400 0.000060315 14 17 -0.008834076 -0.015869760 0.005438005 ------------------------------------------------------------------- Cartesian Forces: Max 0.015869760 RMS 0.003887117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018959470 RMS 0.002374653 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 --- 0.00368 0.00418 0.00420 0.02295 0.04935 Eigenvalues --- 0.05227 0.05237 0.06096 0.06103 0.06105 Eigenvalues --- 0.08232 0.08251 0.15602 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16042 Eigenvalues --- 0.16688 0.22731 0.22795 0.29342 0.29765 Eigenvalues --- 0.29787 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.82808082D-05 EMin= 3.68208652D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291309 RMS(Int)= 0.00001128 Iteration 2 RMS(Cart)= 0.00001495 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 2.81112 -0.00047 0.00000 -0.00189 -0.00189 2.80922 R2 2.81117 -0.00047 0.00000 -0.00189 -0.00189 2.80928 R3 2.81120 -0.00047 0.00000 -0.00188 -0.00188 2.80932 R4 4.99644 -0.01896 0.00000 0.00000 -0.00000 4.99644 R5 2.06166 0.00002 0.00000 -0.00008 -0.00008 2.06158 R6 2.06160 0.00002 0.00000 -0.00007 -0.00007 2.06152 R7 2.08560 -0.00000 0.00000 0.00038 0.00038 2.08598 R8 2.06161 0.00002 0.00000 -0.00008 -0.00008 2.06153 R9 2.08544 -0.00001 0.00000 0.00037 0.00037 2.08581 R10 2.06159 0.00002 0.00000 -0.00008 -0.00008 2.06151 R11 2.06161 0.00002 0.00000 -0.00009 -0.00009 2.06152 R12 2.06161 0.00002 0.00000 -0.00008 -0.00008 2.06153 R13 2.08551 -0.00001 0.00000 0.00037 0.00037 2.08588 A1 2.06384 0.00005 0.00000 0.00206 0.00203 2.06587 A2 2.06347 0.00006 0.00000 0.00207 0.00204 2.06551 A3 1.70500 -0.00011 0.00000 -0.00456 -0.00455 1.70045 A4 2.06368 0.00004 0.00000 0.00197 0.00194 2.06561 A5 1.70419 -0.00010 0.00000 -0.00450 -0.00449 1.69970 A6 1.70575 -0.00010 0.00000 -0.00448 -0.00447 1.70128 A7 1.96049 0.00006 0.00000 0.00046 0.00046 1.96095 A8 1.96035 0.00005 0.00000 0.00039 0.00038 1.96073 A9 1.85062 -0.00022 0.00000 -0.00116 -0.00116 1.84947 A10 1.93149 0.00000 0.00000 0.00104 0.00104 1.93253 A11 1.87770 0.00006 0.00000 -0.00047 -0.00047 1.87723 A12 1.87750 0.00006 0.00000 -0.00045 -0.00045 1.87705 A13 1.96031 0.00005 0.00000 0.00041 0.00041 1.96072 A14 1.85092 -0.00022 0.00000 -0.00113 -0.00113 1.84979 A15 1.96056 0.00005 0.00000 0.00047 0.00047 1.96103 A16 1.87700 0.00005 0.00000 -0.00056 -0.00056 1.87644 A17 1.93145 0.00000 0.00000 0.00105 0.00105 1.93250 A18 1.87791 0.00005 0.00000 -0.00044 -0.00044 1.87747 A19 1.96086 0.00005 0.00000 0.00041 0.00041 1.96127 A20 1.96008 0.00006 0.00000 0.00044 0.00044 1.96052 A21 1.85077 -0.00022 0.00000 -0.00110 -0.00110 1.84966 A22 1.93126 0.00000 0.00000 0.00105 0.00105 1.93231 A23 1.87800 0.00006 0.00000 -0.00049 -0.00049 1.87751 A24 1.87720 0.00005 0.00000 -0.00050 -0.00050 1.87670 D1 -2.89796 0.00013 0.00000 0.00615 0.00615 -2.89181 D2 -0.70717 0.00021 0.00000 0.00822 0.00822 -0.69894 D3 1.33887 0.00017 0.00000 0.00718 0.00718 1.34605 D4 0.69902 -0.00021 0.00000 -0.00854 -0.00854 0.69048 D5 2.88982 -0.00013 0.00000 -0.00646 -0.00647 2.88335 D6 -1.34733 -0.00017 0.00000 -0.00751 -0.00751 -1.35484 D7 -1.10032 -0.00004 0.00000 -0.00121 -0.00121 -1.10153 D8 1.09047 0.00004 0.00000 0.00086 0.00086 1.09133 D9 3.13651 -0.00000 0.00000 -0.00018 -0.00018 3.13633 D10 2.88985 -0.00013 0.00000 -0.00657 -0.00657 2.88328 D11 -1.34774 -0.00017 0.00000 -0.00772 -0.00772 -1.35546 D12 0.69908 -0.00021 0.00000 -0.00868 -0.00869 0.69040 D13 -0.70719 0.00021 0.00000 0.00815 0.00815 -0.69904 D14 1.33840 0.00017 0.00000 0.00700 0.00700 1.34541 D15 -2.89796 0.00013 0.00000 0.00603 0.00603 -2.89192 D16 1.09174 0.00004 0.00000 0.00083 0.00083 1.09257 D17 3.13734 -0.00000 0.00000 -0.00032 -0.00032 3.13702 D18 -1.09902 -0.00004 0.00000 -0.00129 -0.00129 -1.10031 D19 -2.90082 0.00013 0.00000 0.00639 0.00639 -2.89443 D20 -0.71025 0.00021 0.00000 0.00847 0.00848 -0.70177 D21 1.33537 0.00017 0.00000 0.00743 0.00743 1.34280 D22 0.69612 -0.00021 0.00000 -0.00832 -0.00832 0.68780 D23 2.88669 -0.00013 0.00000 -0.00623 -0.00623 2.88046 D24 -1.35088 -0.00017 0.00000 -0.00728 -0.00728 -1.35815 D25 -1.10191 -0.00004 0.00000 -0.00099 -0.00099 -1.10290 D26 1.08866 0.00004 0.00000 0.00110 0.00110 1.08976 D27 3.13428 0.00000 0.00000 0.00005 0.00005 3.13433 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.009991 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-1.415540D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131561 -0.235878 0.080593 2 6 0 -0.016115 -0.029071 1.548180 3 1 0 1.021448 -0.015840 1.884982 4 1 0 -0.542316 0.865770 1.883527 5 1 0 -0.507326 -0.899349 2.017030 6 6 0 -1.438560 0.041654 -0.571121 7 1 0 -1.354295 0.110778 -1.656578 8 1 0 -2.082375 -0.825257 -0.342509 9 1 0 -1.924891 0.929406 -0.164359 10 6 0 0.790787 -1.202951 -0.570643 11 1 0 0.797720 -1.103119 -1.656955 12 1 0 1.804131 -1.142644 -0.171154 13 1 0 0.398032 -2.206213 -0.330673 14 17 0 1.101622 1.977647 -0.674591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486576 0.000000 3 H 2.152595 1.090939 0.000000 4 H 2.152422 1.090911 1.795159 0.000000 5 H 2.081149 1.103853 1.770643 1.770506 0.000000 6 C 1.486607 2.553388 3.476692 2.740021 2.907096 7 H 2.152444 3.475739 4.266478 3.709672 3.902962 8 H 2.081360 2.911709 3.905200 3.191644 2.837903 9 H 2.152655 2.737681 3.711361 2.471720 3.179983 10 C 1.486628 2.553135 2.737250 3.475590 2.910897 11 H 2.152845 3.476895 3.711812 4.266994 3.904207 12 H 2.152326 2.740337 2.471837 3.709617 3.192206 13 H 2.081304 2.905435 3.177343 3.901797 2.835361 14 Cl 2.644000 3.196399 3.245279 3.237711 4.255660 6 7 8 9 10 6 C 0.000000 7 H 1.090916 0.000000 8 H 1.103764 1.770040 0.000000 9 H 1.090906 1.795118 1.770700 0.000000 10 C 2.553239 2.739802 2.906847 3.476625 0.000000 11 H 2.736876 2.470772 3.178038 3.711012 1.090912 12 H 3.475282 3.708533 3.903208 4.266034 1.090916 13 H 2.912695 3.193294 2.838944 3.905860 1.103801 14 Cl 3.195512 3.237441 4.254925 3.243289 3.197441 11 12 13 14 11 H 0.000000 12 H 1.795002 0.000000 13 H 1.770760 1.770238 0.000000 14 Cl 3.247848 3.237774 4.256525 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): 4.4295877 2.1657233 2.1655906 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 220.3152927379 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.131561 -0.235878 0.080593 2 C 2 1.9255 1.100 -0.016115 -0.029071 1.548180 3 H 3 1.4430 1.100 1.021448 -0.015840 1.884982 4 H 4 1.4430 1.100 -0.542316 0.865770 1.883527 5 H 5 1.4430 1.100 -0.507326 -0.899349 2.017030 6 C 6 1.9255 1.100 -1.438560 0.041654 -0.571121 7 H 7 1.4430 1.100 -1.354295 0.110778 -1.656578 8 H 8 1.4430 1.100 -2.082375 -0.825257 -0.342509 9 H 9 1.4430 1.100 -1.924891 0.929406 -0.164359 10 C 10 1.9255 1.100 0.790787 -1.202951 -0.570643 11 H 11 1.4430 1.100 0.797720 -1.103119 -1.656955 12 H 12 1.4430 1.100 1.804131 -1.142644 -0.171154 13 H 13 1.4430 1.100 0.398032 -2.206213 -0.330673 14 Cl 14 1.9735 1.100 1.101622 1.977647 -0.674591 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002230 -0.003977 0.001397 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= 4064688. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 874 628. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 880 640. Error on total polarization charges = 0.00925 SCF Done: E(RB3LYP) = -618.034959503 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 0.008587073 0.015414391 -0.005258123 2 6 -0.000007636 -0.000001061 0.000001177 3 1 -0.000013433 -0.000012881 0.000011052 4 1 -0.000011994 -0.000009446 0.000004307 5 1 -0.000014323 -0.000011214 -0.000007038 6 6 0.000008600 0.000012462 -0.000010653 7 1 0.000013308 0.000012313 -0.000007874 8 1 0.000002497 0.000005119 -0.000017758 9 1 0.000003536 0.000004426 -0.000006466 10 6 0.000008372 0.000008180 0.000000113 11 1 0.000012478 0.000008777 0.000001601 12 1 0.000001476 -0.000000864 0.000009112 13 1 -0.000000342 0.000000290 -0.000008235 14 17 -0.008589611 -0.015430493 0.005288784 ------------------------------------------------------------------- Cartesian Forces: Max 0.015430493 RMS 0.004020320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018435079 RMS 0.002304385 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= -1.43D-05 DEPred=-1.42D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 5.0454D-01 9.8945D-02 Trust test= 1.01D+00 RLast= 3.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02267 0.04933 Eigenvalues --- 0.05219 0.05229 0.06103 0.06110 0.06112 Eigenvalues --- 0.08256 0.08275 0.15594 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16689 0.22852 0.22917 0.29359 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68219963D-03 Quartic linear search produced a step of 0.01036. Iteration 1 RMS(Cart)= 0.00004675 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 2.80922 0.00000 -0.00002 0.00002 -0.00000 2.80922 R2 2.80928 0.00000 -0.00002 0.00002 -0.00000 2.80928 R3 2.80932 0.00000 -0.00002 0.00002 0.00000 2.80932 R4 4.99644 -0.01844 -0.00000 0.00000 0.00000 4.99644 R5 2.06158 0.00000 -0.00000 -0.00000 -0.00000 2.06157 R6 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R7 2.08598 -0.00000 0.00000 -0.00000 0.00000 2.08598 R8 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R9 2.08581 0.00000 0.00000 0.00000 0.00000 2.08582 R10 2.06151 0.00000 -0.00000 0.00000 -0.00000 2.06151 R11 2.06152 0.00000 -0.00000 0.00000 0.00000 2.06152 R12 2.06153 0.00000 -0.00000 0.00000 0.00000 2.06153 R13 2.08588 0.00000 0.00000 0.00000 0.00001 2.08589 A1 2.06587 0.00000 0.00002 0.00000 0.00003 2.06589 A2 2.06551 0.00000 0.00002 0.00000 0.00002 2.06554 A3 1.70045 -0.00000 -0.00005 -0.00001 -0.00006 1.70038 A4 2.06561 0.00000 0.00002 0.00000 0.00002 2.06564 A5 1.69970 -0.00000 -0.00005 -0.00001 -0.00006 1.69965 A6 1.70128 -0.00000 -0.00005 -0.00000 -0.00005 1.70123 A7 1.96095 0.00000 0.00000 -0.00000 0.00000 1.96095 A8 1.96073 0.00000 0.00000 0.00000 0.00001 1.96074 A9 1.84947 -0.00000 -0.00001 0.00001 0.00000 1.84947 A10 1.93253 -0.00000 0.00001 -0.00001 0.00001 1.93254 A11 1.87723 -0.00000 -0.00000 -0.00001 -0.00002 1.87721 A12 1.87705 0.00000 -0.00000 0.00000 -0.00000 1.87705 A13 1.96072 0.00000 0.00000 0.00000 0.00001 1.96072 A14 1.84979 -0.00000 -0.00001 0.00001 0.00000 1.84980 A15 1.96103 -0.00000 0.00000 -0.00001 -0.00000 1.96103 A16 1.87644 -0.00000 -0.00001 -0.00000 -0.00001 1.87643 A17 1.93250 -0.00000 0.00001 -0.00001 0.00000 1.93251 A18 1.87747 0.00000 -0.00000 -0.00000 -0.00001 1.87746 A19 1.96127 0.00000 0.00000 -0.00000 -0.00000 1.96127 A20 1.96052 0.00000 0.00000 -0.00000 0.00000 1.96052 A21 1.84966 0.00000 -0.00001 0.00002 0.00001 1.84967 A22 1.93231 -0.00000 0.00001 -0.00001 0.00000 1.93231 A23 1.87751 -0.00000 -0.00001 -0.00001 -0.00001 1.87750 A24 1.87670 0.00000 -0.00001 0.00001 0.00000 1.87670 D1 -2.89181 0.00000 0.00006 0.00003 0.00009 -2.89172 D2 -0.69894 0.00000 0.00009 0.00002 0.00011 -0.69883 D3 1.34605 0.00000 0.00007 0.00004 0.00011 1.34616 D4 0.69048 -0.00000 -0.00009 0.00000 -0.00009 0.69040 D5 2.88335 -0.00000 -0.00007 -0.00000 -0.00007 2.88328 D6 -1.35484 -0.00000 -0.00008 0.00001 -0.00007 -1.35491 D7 -1.10153 -0.00000 -0.00001 0.00001 -0.00000 -1.10153 D8 1.09133 -0.00000 0.00001 0.00000 0.00001 1.09135 D9 3.13633 0.00000 -0.00000 0.00002 0.00002 3.13635 D10 2.88328 -0.00000 -0.00007 0.00000 -0.00007 2.88321 D11 -1.35546 -0.00000 -0.00008 0.00001 -0.00007 -1.35553 D12 0.69040 -0.00000 -0.00009 0.00001 -0.00008 0.69032 D13 -0.69904 0.00000 0.00008 0.00003 0.00011 -0.69893 D14 1.34541 0.00000 0.00007 0.00004 0.00011 1.34552 D15 -2.89192 0.00000 0.00006 0.00004 0.00010 -2.89182 D16 1.09257 0.00000 0.00001 0.00002 0.00003 1.09260 D17 3.13702 0.00000 -0.00000 0.00003 0.00003 3.13704 D18 -1.10031 0.00000 -0.00001 0.00003 0.00002 -1.10029 D19 -2.89443 0.00000 0.00007 0.00005 0.00011 -2.89432 D20 -0.70177 0.00000 0.00009 0.00002 0.00011 -0.70166 D21 1.34280 0.00000 0.00008 0.00004 0.00012 1.34292 D22 0.68780 -0.00000 -0.00009 0.00002 -0.00007 0.68773 D23 2.88046 -0.00000 -0.00006 -0.00000 -0.00007 2.88039 D24 -1.35815 -0.00000 -0.00008 0.00002 -0.00006 -1.35821 D25 -1.10290 -0.00000 -0.00001 0.00003 0.00002 -1.10288 D26 1.08976 -0.00000 0.00001 0.00001 0.00002 1.08978 D27 3.13433 0.00000 0.00000 0.00003 0.00003 3.13436 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000130 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.880872D-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) 1.4866 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4866 -DE/DX = 0.0 ! ! R4 R(1,14) 2.644 -DE/DX = -0.0184 ! ! R5 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1039 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1038 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0909 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.3655 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.3452 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.4283 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.351 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.3859 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.4759 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3541 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3416 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.9666 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.726 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5572 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5472 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3409 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.9854 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3588 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.512 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.7243 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.571 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3726 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3296 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.9778 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7132 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5733 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.5268 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.6885 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -40.0465 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.1231 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 39.5618 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 165.2039 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -77.6266 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1132 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5288 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.6984 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 165.1996 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -77.6621 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 39.5568 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.0522 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.086 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.695 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.5996 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7378 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.0432 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.8387 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -40.2087 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 76.9369 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 39.408 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 165.038 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -77.8165 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1914 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.4386 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.5842 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 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 -0.132532 -0.237620 0.081188 2 6 0 -0.017045 -0.030738 1.548761 3 1 0 1.020525 -0.017486 1.885536 4 1 0 -0.543251 0.864110 1.884085 5 1 0 -0.508225 -0.901003 2.017670 6 6 0 -1.439500 0.039982 -0.570556 7 1 0 -1.355213 0.109097 -1.656013 8 1 0 -2.083372 -0.826893 -0.341957 9 1 0 -1.925793 0.927759 -0.163803 10 6 0 0.789860 -1.204634 -0.570076 11 1 0 0.796805 -1.104757 -1.656384 12 1 0 1.803198 -1.144310 -0.170570 13 1 0 0.397140 -2.207929 -0.330166 14 17 0 1.113702 1.999354 -0.681986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486576 0.000000 3 H 2.152596 1.090938 0.000000 4 H 2.152427 1.090912 1.795163 0.000000 5 H 2.081150 1.103854 1.770633 1.770508 0.000000 6 C 1.486607 2.553406 3.476696 2.740021 2.907170 7 H 2.152447 3.475748 4.266465 3.709666 3.903029 8 H 2.081363 2.911766 3.905258 3.191666 2.838031 9 H 2.152653 2.737684 3.711343 2.471704 3.180046 10 C 1.486630 2.553155 2.737253 3.475600 2.910953 11 H 2.152846 3.476898 3.711792 4.266979 3.904265 12 H 2.152328 2.740333 2.471816 3.709606 3.192219 13 H 2.081317 2.905525 3.177418 3.901880 2.835502 14 Cl 2.672000 3.221195 3.266266 3.258680 4.281456 6 7 8 9 10 6 C 0.000000 7 H 1.090916 0.000000 8 H 1.103766 1.770038 0.000000 9 H 1.090906 1.795121 1.770698 0.000000 10 C 2.553257 2.739798 2.906921 3.476627 0.000000 11 H 2.736880 2.470754 3.178104 3.710991 1.090912 12 H 3.475288 3.708521 3.903275 4.266015 1.090916 13 H 2.912754 3.193309 2.839074 3.905923 1.103805 14 Cl 3.220310 3.258426 4.280721 3.264255 3.222257 11 12 13 14 11 H 0.000000 12 H 1.795002 0.000000 13 H 1.770755 1.770241 0.000000 14 Cl 3.268849 3.258768 4.282343 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): 4.4295220 2.1344187 2.1342905 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 219.5655733583 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.132532 -0.237620 0.081188 2 C 2 1.9255 1.100 -0.017045 -0.030738 1.548761 3 H 3 1.4430 1.100 1.020525 -0.017486 1.885536 4 H 4 1.4430 1.100 -0.543251 0.864110 1.884085 5 H 5 1.4430 1.100 -0.508225 -0.901003 2.017670 6 C 6 1.9255 1.100 -1.439500 0.039982 -0.570556 7 H 7 1.4430 1.100 -1.355213 0.109097 -1.656013 8 H 8 1.4430 1.100 -2.083372 -0.826893 -0.341957 9 H 9 1.4430 1.100 -1.925793 0.927759 -0.163803 10 C 10 1.9255 1.100 0.789860 -1.204634 -0.570076 11 H 11 1.4430 1.100 0.796805 -1.104757 -1.656384 12 H 12 1.4430 1.100 1.803198 -1.144310 -0.170570 13 H 13 1.4430 1.100 0.397140 -2.207929 -0.330166 14 Cl 14 1.9735 1.100 1.113702 1.999354 -0.681986 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006595 0.011847 -0.004037 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= 4085667. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1159. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 829 114. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1159. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 903 599. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -618.033984433 A.U. after 8 cycles NFock= 8 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 0.007489286 0.013442618 -0.004583012 2 6 0.000359659 0.000646204 -0.000490163 3 1 0.000003052 -0.000045967 0.000034758 4 1 -0.000050390 -0.000009243 0.000024061 5 1 -0.000039676 -0.000052571 -0.000124969 6 6 0.000624228 0.000653877 -0.000125080 7 1 -0.000005159 -0.000030289 -0.000030603 8 1 0.000103014 -0.000041638 0.000042043 9 1 -0.000037379 -0.000002590 0.000023362 10 6 0.000224806 0.000867044 -0.000126767 11 1 -0.000015544 -0.000025295 -0.000020054 12 1 0.000013419 -0.000046743 0.000039454 13 1 -0.000089474 0.000061392 0.000058041 14 17 -0.008579842 -0.015416799 0.005278929 ------------------------------------------------------------------- Cartesian Forces: Max 0.015416799 RMS 0.003777941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018416243 RMS 0.002306533 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 --- 0.00368 0.00418 0.00420 0.02267 0.04933 Eigenvalues --- 0.05219 0.05229 0.06103 0.06110 0.06112 Eigenvalues --- 0.08256 0.08276 0.15594 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16689 0.22854 0.22919 0.29359 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34267 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63774878D-05 EMin= 3.68220039D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00282527 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001396 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 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 2.80922 -0.00045 0.00000 -0.00182 -0.00182 2.80740 R2 2.80928 -0.00045 0.00000 -0.00181 -0.00181 2.80747 R3 2.80932 -0.00045 0.00000 -0.00181 -0.00181 2.80752 R4 5.04935 -0.01842 0.00000 0.00000 0.00000 5.04935 R5 2.06157 0.00002 0.00000 -0.00007 -0.00007 2.06150 R6 2.06152 0.00002 0.00000 -0.00007 -0.00007 2.06146 R7 2.08598 -0.00000 0.00000 0.00037 0.00037 2.08635 R8 2.06153 0.00002 0.00000 -0.00007 -0.00007 2.06146 R9 2.08582 -0.00001 0.00000 0.00036 0.00036 2.08617 R10 2.06151 0.00002 0.00000 -0.00007 -0.00007 2.06144 R11 2.06152 0.00002 0.00000 -0.00008 -0.00008 2.06145 R12 2.06153 0.00002 0.00000 -0.00007 -0.00007 2.06146 R13 2.08589 -0.00001 0.00000 0.00036 0.00036 2.08625 A1 2.06589 0.00004 0.00000 0.00194 0.00191 2.06780 A2 2.06554 0.00005 0.00000 0.00195 0.00192 2.06745 A3 1.70038 -0.00010 0.00000 -0.00441 -0.00440 1.69599 A4 2.06564 0.00003 0.00000 0.00184 0.00181 2.06744 A5 1.69965 -0.00010 0.00000 -0.00436 -0.00436 1.69529 A6 1.70123 -0.00010 0.00000 -0.00434 -0.00434 1.69689 A7 1.96095 0.00005 0.00000 0.00044 0.00043 1.96139 A8 1.96074 0.00004 0.00000 0.00037 0.00037 1.96111 A9 1.84947 -0.00022 0.00000 -0.00110 -0.00110 1.84837 A10 1.93254 0.00000 0.00000 0.00101 0.00101 1.93355 A11 1.87721 0.00005 0.00000 -0.00047 -0.00047 1.87675 A12 1.87705 0.00006 0.00000 -0.00044 -0.00044 1.87661 A13 1.96072 0.00005 0.00000 0.00039 0.00039 1.96111 A14 1.84980 -0.00021 0.00000 -0.00108 -0.00108 1.84872 A15 1.96103 0.00005 0.00000 0.00046 0.00046 1.96149 A16 1.87643 0.00005 0.00000 -0.00057 -0.00057 1.87586 A17 1.93251 0.00000 0.00000 0.00104 0.00104 1.93355 A18 1.87746 0.00005 0.00000 -0.00044 -0.00044 1.87702 A19 1.96127 0.00004 0.00000 0.00038 0.00038 1.96165 A20 1.96052 0.00006 0.00000 0.00044 0.00044 1.96096 A21 1.84967 -0.00021 0.00000 -0.00105 -0.00105 1.84862 A22 1.93231 0.00000 0.00000 0.00104 0.00104 1.93335 A23 1.87750 0.00005 0.00000 -0.00049 -0.00049 1.87700 A24 1.87670 0.00005 0.00000 -0.00051 -0.00051 1.87619 D1 -2.89172 0.00012 0.00000 0.00617 0.00617 -2.88554 D2 -0.69883 0.00020 0.00000 0.00818 0.00818 -0.69066 D3 1.34616 0.00016 0.00000 0.00717 0.00717 1.35334 D4 0.69040 -0.00020 0.00000 -0.00811 -0.00811 0.68229 D5 2.88328 -0.00012 0.00000 -0.00610 -0.00610 2.87717 D6 -1.35491 -0.00016 0.00000 -0.00711 -0.00711 -1.36202 D7 -1.10153 -0.00004 0.00000 -0.00098 -0.00098 -1.10252 D8 1.09135 0.00004 0.00000 0.00102 0.00102 1.09237 D9 3.13635 -0.00000 0.00000 0.00002 0.00002 3.13636 D10 2.88321 -0.00012 0.00000 -0.00637 -0.00637 2.87684 D11 -1.35553 -0.00017 0.00000 -0.00750 -0.00751 -1.36304 D12 0.69032 -0.00021 0.00000 -0.00845 -0.00845 0.68187 D13 -0.69893 0.00021 0.00000 0.00794 0.00794 -0.69099 D14 1.34552 0.00016 0.00000 0.00680 0.00681 1.35232 D15 -2.89182 0.00012 0.00000 0.00586 0.00586 -2.88596 D16 1.09260 0.00004 0.00000 0.00081 0.00081 1.09341 D17 3.13704 -0.00000 0.00000 -0.00033 -0.00033 3.13672 D18 -1.10029 -0.00004 0.00000 -0.00127 -0.00127 -1.10156 D19 -2.89432 0.00012 0.00000 0.00644 0.00644 -2.88788 D20 -0.70166 0.00020 0.00000 0.00849 0.00849 -0.69317 D21 1.34292 0.00016 0.00000 0.00747 0.00747 1.35039 D22 0.68773 -0.00020 0.00000 -0.00787 -0.00787 0.67986 D23 2.88039 -0.00012 0.00000 -0.00581 -0.00582 2.87457 D24 -1.35821 -0.00016 0.00000 -0.00684 -0.00684 -1.36505 D25 -1.10288 -0.00004 0.00000 -0.00073 -0.00073 -1.10360 D26 1.08978 0.00004 0.00000 0.00133 0.00133 1.09111 D27 3.13436 0.00000 0.00000 0.00030 0.00030 3.13467 Item Value Threshold Converged? Maximum Force 0.000454 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.009684 0.001800 NO RMS Displacement 0.002825 0.001200 NO Predicted change in Energy=-1.320197D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135384 -0.242733 0.082978 2 6 0 -0.016803 -0.030326 1.548537 3 1 0 1.021279 -0.016686 1.883593 4 1 0 -0.543012 0.865151 1.882061 5 1 0 -0.507287 -0.899390 2.020848 6 6 0 -1.439190 0.040274 -0.570585 7 1 0 -1.353034 0.109812 -1.655832 8 1 0 -2.085752 -0.825387 -0.344080 9 1 0 -1.924062 0.928433 -0.163070 10 6 0 0.789921 -1.204234 -0.570131 11 1 0 0.796314 -1.102510 -1.656230 12 1 0 1.802804 -1.142505 -0.169797 13 1 0 0.399674 -2.209197 -0.332300 14 17 0 1.110831 1.994229 -0.680262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485612 0.000000 3 H 2.152018 1.090900 0.000000 4 H 2.151806 1.090877 1.795730 0.000000 5 H 2.079628 1.104049 1.770457 1.770351 0.000000 6 C 1.485647 2.553204 3.475650 2.738436 2.909801 7 H 2.151840 3.474641 4.263906 3.707204 3.905349 8 H 2.079856 2.914562 3.907706 3.192752 2.844277 9 H 2.152100 2.736139 3.709058 2.468575 3.180831 10 C 1.485674 2.552963 2.735793 3.474524 2.913563 11 H 2.152237 3.475813 3.709444 4.264386 3.906602 12 H 2.151757 2.738720 2.468737 3.707244 3.192891 13 H 2.079837 2.908346 3.178628 3.904314 2.841738 14 Cl 2.672000 3.215265 3.259625 3.252002 4.276369 6 7 8 9 10 6 C 0.000000 7 H 1.090879 0.000000 8 H 1.103955 1.769793 0.000000 9 H 1.090869 1.795703 1.770534 0.000000 10 C 2.552986 2.738196 2.909316 3.475582 0.000000 11 H 2.735335 2.467675 3.178811 3.708733 1.090871 12 H 3.474209 3.706199 3.905356 4.263609 1.090877 13 H 2.915188 3.193982 2.844716 3.908082 1.103995 14 Cl 3.214432 3.251675 4.275675 3.257911 3.216408 11 12 13 14 11 H 0.000000 12 H 1.795580 0.000000 13 H 1.770556 1.770032 0.000000 14 Cl 3.262090 3.252461 4.277337 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): 4.4300642 2.1405905 2.1404603 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 219.7293893710 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.135384 -0.242733 0.082978 2 C 2 1.9255 1.100 -0.016803 -0.030326 1.548537 3 H 3 1.4430 1.100 1.021279 -0.016686 1.883593 4 H 4 1.4430 1.100 -0.543012 0.865151 1.882061 5 H 5 1.4430 1.100 -0.507287 -0.899390 2.020848 6 C 6 1.9255 1.100 -1.439190 0.040274 -0.570585 7 H 7 1.4430 1.100 -1.353034 0.109812 -1.655832 8 H 8 1.4430 1.100 -2.085752 -0.825387 -0.344080 9 H 9 1.4430 1.100 -1.924062 0.928433 -0.163070 10 C 10 1.9255 1.100 0.789921 -1.204234 -0.570131 11 H 11 1.4430 1.100 0.796314 -1.102510 -1.656230 12 H 12 1.4430 1.100 1.802804 -1.142505 -0.169797 13 H 13 1.4430 1.100 0.399674 -2.209197 -0.332300 14 Cl 14 1.9735 1.100 1.110831 1.994229 -0.680262 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002156 -0.003853 0.001338 Rot= 1.000000 0.000006 -0.000006 -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= 4050732. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1146. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 729 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1146. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 767 79. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -618.033997760 A.U. after 8 cycles NFock= 8 Conv=0.56D-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 0.008350136 0.014989980 -0.005113499 2 6 -0.000007705 -0.000000861 0.000001008 3 1 -0.000011797 -0.000011455 0.000009980 4 1 -0.000009835 -0.000008104 0.000004252 5 1 -0.000012930 -0.000009785 -0.000006190 6 6 0.000008486 0.000011662 -0.000009894 7 1 0.000012388 0.000012034 -0.000007300 8 1 0.000001896 0.000005765 -0.000016092 9 1 0.000003920 0.000005235 -0.000006425 10 6 0.000007164 0.000006626 0.000000989 11 1 0.000010899 0.000007401 0.000001671 12 1 0.000001075 -0.000001920 0.000007992 13 1 -0.000001074 0.000000901 -0.000008313 14 17 -0.008352622 -0.015007480 0.005141822 ------------------------------------------------------------------- Cartesian Forces: Max 0.015007480 RMS 0.003909706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017928429 RMS 0.002241054 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= -1.33D-05 DEPred=-1.32D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 5.0454D-01 9.6179D-02 Trust test= 1.01D+00 RLast= 3.21D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02237 0.04933 Eigenvalues --- 0.05212 0.05222 0.06110 0.06117 0.06119 Eigenvalues --- 0.08278 0.08299 0.15586 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16692 0.22970 0.23035 0.29381 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68217795D-03 Quartic linear search produced a step of 0.01115. Iteration 1 RMS(Cart)= 0.00005971 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 2.80740 0.00000 -0.00002 0.00002 0.00000 2.80740 R2 2.80747 0.00000 -0.00002 0.00002 -0.00000 2.80746 R3 2.80752 0.00000 -0.00002 0.00002 0.00000 2.80752 R4 5.04935 -0.01793 0.00000 0.00000 0.00000 5.04935 R5 2.06150 0.00000 -0.00000 0.00000 -0.00000 2.06150 R6 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R7 2.08635 -0.00000 0.00000 -0.00000 0.00000 2.08635 R8 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06147 R9 2.08617 0.00000 0.00000 0.00000 0.00000 2.08618 R10 2.06144 0.00000 -0.00000 0.00000 -0.00000 2.06144 R11 2.06145 0.00000 -0.00000 0.00000 -0.00000 2.06145 R12 2.06146 0.00000 -0.00000 0.00000 0.00000 2.06146 R13 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A1 2.06780 0.00000 0.00002 0.00001 0.00003 2.06783 A2 2.06745 0.00000 0.00002 0.00001 0.00003 2.06748 A3 1.69599 -0.00000 -0.00005 -0.00001 -0.00006 1.69593 A4 2.06744 -0.00000 0.00002 -0.00000 0.00002 2.06746 A5 1.69529 -0.00000 -0.00005 -0.00001 -0.00006 1.69523 A6 1.69689 -0.00000 -0.00005 -0.00001 -0.00006 1.69684 A7 1.96139 0.00000 0.00000 -0.00001 -0.00000 1.96138 A8 1.96111 0.00000 0.00000 0.00001 0.00001 1.96112 A9 1.84837 -0.00000 -0.00001 0.00002 0.00001 1.84837 A10 1.93355 -0.00000 0.00001 -0.00001 0.00000 1.93355 A11 1.87675 -0.00000 -0.00001 -0.00001 -0.00002 1.87673 A12 1.87661 0.00000 -0.00000 0.00001 0.00000 1.87661 A13 1.96111 0.00000 0.00000 -0.00000 0.00000 1.96111 A14 1.84872 -0.00000 -0.00001 0.00002 0.00001 1.84872 A15 1.96149 0.00000 0.00001 -0.00001 -0.00000 1.96149 A16 1.87586 -0.00000 -0.00001 0.00000 -0.00000 1.87586 A17 1.93355 -0.00000 0.00001 -0.00001 0.00000 1.93355 A18 1.87702 0.00000 -0.00000 0.00000 -0.00000 1.87702 A19 1.96165 -0.00000 0.00000 -0.00001 -0.00001 1.96165 A20 1.96096 0.00000 0.00000 0.00000 0.00001 1.96097 A21 1.84862 0.00000 -0.00001 0.00003 0.00001 1.84864 A22 1.93335 -0.00000 0.00001 -0.00001 -0.00000 1.93335 A23 1.87700 -0.00000 -0.00001 -0.00001 -0.00002 1.87698 A24 1.87619 0.00000 -0.00001 0.00001 0.00000 1.87619 D1 -2.88554 0.00000 0.00007 0.00007 0.00014 -2.88540 D2 -0.69066 0.00000 0.00009 0.00005 0.00014 -0.69051 D3 1.35334 0.00000 0.00008 0.00007 0.00015 1.35349 D4 0.68229 -0.00000 -0.00009 0.00004 -0.00005 0.68223 D5 2.87717 -0.00000 -0.00007 0.00002 -0.00005 2.87713 D6 -1.36202 -0.00000 -0.00008 0.00004 -0.00004 -1.36205 D7 -1.10252 -0.00000 -0.00001 0.00005 0.00004 -1.10248 D8 1.09237 -0.00000 0.00001 0.00003 0.00005 1.09242 D9 3.13636 0.00000 0.00000 0.00006 0.00006 3.13642 D10 2.87684 -0.00000 -0.00007 0.00001 -0.00007 2.87678 D11 -1.36304 -0.00000 -0.00008 0.00002 -0.00007 -1.36310 D12 0.68187 -0.00000 -0.00009 0.00003 -0.00007 0.68180 D13 -0.69099 0.00000 0.00009 0.00004 0.00013 -0.69086 D14 1.35232 0.00000 0.00008 0.00005 0.00013 1.35245 D15 -2.88596 0.00000 0.00007 0.00006 0.00013 -2.88583 D16 1.09341 -0.00000 0.00001 0.00002 0.00003 1.09344 D17 3.13672 0.00000 -0.00000 0.00003 0.00003 3.13675 D18 -1.10156 0.00000 -0.00001 0.00004 0.00003 -1.10153 D19 -2.88788 0.00000 0.00007 0.00008 0.00015 -2.88773 D20 -0.69317 0.00000 0.00009 0.00005 0.00015 -0.69302 D21 1.35039 0.00000 0.00008 0.00008 0.00016 1.35055 D22 0.67986 -0.00000 -0.00009 0.00004 -0.00005 0.67981 D23 2.87457 -0.00000 -0.00006 0.00002 -0.00005 2.87452 D24 -1.36505 -0.00000 -0.00008 0.00005 -0.00003 -1.36508 D25 -1.10360 0.00000 -0.00001 0.00006 0.00005 -1.10355 D26 1.09111 -0.00000 0.00001 0.00004 0.00005 1.09116 D27 3.13467 0.00000 0.00000 0.00007 0.00007 3.13474 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-2.207504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4856 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4856 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4857 -DE/DX = 0.0 ! ! R4 R(1,14) 2.672 -DE/DX = -0.0179 ! ! R5 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.104 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.104 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0909 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0909 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4762 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.4564 -DE/DX = 0.0 ! ! A3 A(2,1,14) 97.1729 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.4558 -DE/DX = 0.0 ! ! A5 A(6,1,14) 97.133 -DE/DX = 0.0 ! ! A6 A(10,1,14) 97.2247 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3792 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3631 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.9036 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.7842 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5296 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.5219 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3632 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.9236 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.3853 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4791 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.784 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5454 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.3945 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3547 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.9183 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.7726 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5443 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4976 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -165.3294 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -39.5716 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.5406 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 39.0922 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.85 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.0379 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1695 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5882 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7004 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.8308 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.0962 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 39.0683 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -39.5906 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.4823 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.3531 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.6478 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7207 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.1147 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.4634 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -39.7158 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 77.3717 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.9531 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.7008 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.2117 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.2319 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.5158 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6033 -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 -0.136358 -0.244478 0.083578 2 6 0 -0.017734 -0.031992 1.549123 3 1 0 1.020360 -0.018293 1.884139 4 1 0 -0.543970 0.863476 1.882631 5 1 0 -0.508150 -0.901058 2.021502 6 6 0 -1.440130 0.038601 -0.570021 7 1 0 -1.353945 0.108119 -1.655267 8 1 0 -2.086758 -0.827015 -0.343524 9 1 0 -1.924956 0.926794 -0.162527 10 6 0 0.788991 -1.205918 -0.569562 11 1 0 0.795414 -1.104122 -1.655654 12 1 0 1.801862 -1.144194 -0.169195 13 1 0 0.398762 -2.210913 -0.331827 14 17 0 1.122910 2.015925 -0.687669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485613 0.000000 3 H 2.152017 1.090900 0.000000 4 H 2.151813 1.090878 1.795730 0.000000 5 H 2.079634 1.104050 1.770448 1.770352 0.000000 6 C 1.485646 2.553226 3.475651 2.738433 2.909903 7 H 2.151842 3.474652 4.263883 3.707201 3.905437 8 H 2.079862 2.914624 3.907774 3.192760 2.844439 9 H 2.152099 2.736149 3.709032 2.468562 3.180938 10 C 1.485675 2.552985 2.735806 3.474539 2.913610 11 H 2.152234 3.475811 3.709415 4.264369 3.906659 12 H 2.151762 2.738711 2.468720 3.707244 3.192871 13 H 2.079851 2.908460 3.178754 3.904412 2.841895 14 Cl 2.700000 3.240104 3.280664 3.273083 4.302180 6 7 8 9 10 6 C 0.000000 7 H 1.090880 0.000000 8 H 1.103957 1.769792 0.000000 9 H 1.090869 1.795704 1.770533 0.000000 10 C 2.553000 2.738179 2.909397 3.475579 0.000000 11 H 2.735337 2.467645 3.178897 3.708700 1.090871 12 H 3.474216 3.706186 3.905427 4.263591 1.090877 13 H 2.915231 3.193961 2.844841 3.908137 1.103997 14 Cl 3.239263 3.272733 4.301478 3.278943 3.241254 11 12 13 14 11 H 0.000000 12 H 1.795579 0.000000 13 H 1.770547 1.770036 0.000000 14 Cl 3.283129 3.273552 4.303158 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): 4.4299948 2.1097671 2.1096393 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 218.9890268306 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.136358 -0.244478 0.083578 2 C 2 1.9255 1.100 -0.017734 -0.031992 1.549123 3 H 3 1.4430 1.100 1.020360 -0.018293 1.884139 4 H 4 1.4430 1.100 -0.543970 0.863476 1.882631 5 H 5 1.4430 1.100 -0.508150 -0.901058 2.021502 6 C 6 1.9255 1.100 -1.440130 0.038601 -0.570021 7 H 7 1.4430 1.100 -1.353945 0.108119 -1.655267 8 H 8 1.4430 1.100 -2.086758 -0.827015 -0.343524 9 H 9 1.4430 1.100 -1.924956 0.926794 -0.162527 10 C 10 1.9255 1.100 0.788991 -1.205918 -0.569562 11 H 11 1.4430 1.100 0.795414 -1.104122 -1.655654 12 H 12 1.4430 1.100 1.801862 -1.144194 -0.169195 13 H 13 1.4430 1.100 0.398762 -2.210913 -0.331827 14 Cl 14 1.9735 1.100 1.122910 2.015925 -0.687669 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006593 0.011841 -0.004038 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= 4099683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 582. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1143 1033. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 704 237. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -618.033050547 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 0.007279707 0.013069660 -0.004454580 2 6 0.000342039 0.000615751 -0.000478472 3 1 0.000005974 -0.000045164 0.000034109 4 1 -0.000050035 -0.000008182 0.000024554 5 1 -0.000037004 -0.000049291 -0.000119385 6 6 0.000605154 0.000627520 -0.000116279 7 1 -0.000005847 -0.000031894 -0.000029921 8 1 0.000098294 -0.000038754 0.000040667 9 1 -0.000038620 -0.000002921 0.000025374 10 6 0.000212323 0.000839647 -0.000119459 11 1 -0.000016523 -0.000023728 -0.000022109 12 1 0.000013991 -0.000051273 0.000041021 13 1 -0.000086358 0.000058560 0.000055436 14 17 -0.008323096 -0.014959929 0.005119044 ------------------------------------------------------------------- Cartesian Forces: Max 0.014959929 RMS 0.003668578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017868342 RMS 0.002237818 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 --- 0.00368 0.00418 0.00420 0.02237 0.04933 Eigenvalues --- 0.05212 0.05222 0.06110 0.06117 0.06119 Eigenvalues --- 0.08279 0.08299 0.15586 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16692 0.22971 0.23037 0.29381 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.43300836D-05 EMin= 3.68217838D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00272644 RMS(Int)= 0.00000977 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 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 2.80740 -0.00044 0.00000 -0.00175 -0.00175 2.80565 R2 2.80746 -0.00044 0.00000 -0.00174 -0.00174 2.80573 R3 2.80752 -0.00044 0.00000 -0.00173 -0.00173 2.80579 R4 5.10226 -0.01787 0.00000 0.00000 -0.00000 5.10226 R5 2.06150 0.00002 0.00000 -0.00006 -0.00006 2.06144 R6 2.06146 0.00003 0.00000 -0.00006 -0.00006 2.06140 R7 2.08635 -0.00001 0.00000 0.00035 0.00035 2.08670 R8 2.06147 0.00002 0.00000 -0.00006 -0.00006 2.06140 R9 2.08618 -0.00001 0.00000 0.00034 0.00034 2.08652 R10 2.06144 0.00002 0.00000 -0.00006 -0.00006 2.06138 R11 2.06145 0.00002 0.00000 -0.00007 -0.00007 2.06138 R12 2.06146 0.00002 0.00000 -0.00006 -0.00006 2.06139 R13 2.08625 -0.00001 0.00000 0.00035 0.00035 2.08660 A1 2.06783 0.00004 0.00000 0.00181 0.00177 2.06960 A2 2.06748 0.00005 0.00000 0.00183 0.00179 2.06927 A3 1.69593 -0.00009 0.00000 -0.00422 -0.00421 1.69172 A4 2.06746 0.00003 0.00000 0.00170 0.00167 2.06914 A5 1.69523 -0.00009 0.00000 -0.00420 -0.00419 1.69104 A6 1.69684 -0.00010 0.00000 -0.00421 -0.00420 1.69263 A7 1.96138 0.00005 0.00000 0.00041 0.00041 1.96180 A8 1.96112 0.00004 0.00000 0.00037 0.00037 1.96148 A9 1.84837 -0.00021 0.00000 -0.00105 -0.00105 1.84732 A10 1.93355 0.00000 0.00000 0.00099 0.00099 1.93454 A11 1.87673 0.00005 0.00000 -0.00047 -0.00047 1.87626 A12 1.87661 0.00005 0.00000 -0.00044 -0.00044 1.87617 A13 1.96111 0.00005 0.00000 0.00038 0.00037 1.96149 A14 1.84872 -0.00020 0.00000 -0.00104 -0.00104 1.84768 A15 1.96149 0.00005 0.00000 0.00046 0.00046 1.96195 A16 1.87586 0.00005 0.00000 -0.00057 -0.00057 1.87529 A17 1.93355 0.00000 0.00000 0.00103 0.00103 1.93458 A18 1.87702 0.00005 0.00000 -0.00045 -0.00045 1.87656 A19 1.96165 0.00004 0.00000 0.00035 0.00035 1.96200 A20 1.96097 0.00006 0.00000 0.00045 0.00045 1.96141 A21 1.84864 -0.00020 0.00000 -0.00101 -0.00101 1.84763 A22 1.93335 0.00000 0.00000 0.00103 0.00103 1.93437 A23 1.87698 0.00005 0.00000 -0.00050 -0.00050 1.87648 A24 1.87619 0.00004 0.00000 -0.00052 -0.00052 1.87567 D1 -2.88540 0.00012 0.00000 0.00608 0.00609 -2.87932 D2 -0.69051 0.00019 0.00000 0.00804 0.00805 -0.68246 D3 1.35349 0.00015 0.00000 0.00707 0.00708 1.36057 D4 0.68223 -0.00019 0.00000 -0.00771 -0.00771 0.67452 D5 2.87713 -0.00012 0.00000 -0.00575 -0.00575 2.87138 D6 -1.36205 -0.00016 0.00000 -0.00672 -0.00672 -1.36878 D7 -1.10248 -0.00004 0.00000 -0.00081 -0.00081 -1.10329 D8 1.09242 0.00004 0.00000 0.00115 0.00115 1.09357 D9 3.13642 0.00000 0.00000 0.00018 0.00018 3.13660 D10 2.87678 -0.00011 0.00000 -0.00608 -0.00608 2.87069 D11 -1.36310 -0.00016 0.00000 -0.00720 -0.00720 -1.37031 D12 0.68180 -0.00020 0.00000 -0.00814 -0.00814 0.67366 D13 -0.69086 0.00020 0.00000 0.00774 0.00774 -0.68311 D14 1.35245 0.00015 0.00000 0.00662 0.00662 1.35907 D15 -2.88583 0.00012 0.00000 0.00568 0.00568 -2.88015 D16 1.09344 0.00004 0.00000 0.00082 0.00082 1.09427 D17 3.13675 -0.00000 0.00000 -0.00030 -0.00030 3.13645 D18 -1.10153 -0.00004 0.00000 -0.00124 -0.00124 -1.10277 D19 -2.88773 0.00012 0.00000 0.00658 0.00659 -2.88115 D20 -0.69302 0.00020 0.00000 0.00861 0.00861 -0.68441 D21 1.35055 0.00016 0.00000 0.00761 0.00761 1.35817 D22 0.67981 -0.00019 0.00000 -0.00723 -0.00723 0.67258 D23 2.87452 -0.00011 0.00000 -0.00520 -0.00521 2.86932 D24 -1.36508 -0.00015 0.00000 -0.00620 -0.00621 -1.37129 D25 -1.10355 -0.00004 0.00000 -0.00032 -0.00032 -1.10387 D26 1.09116 0.00004 0.00000 0.00171 0.00171 1.09287 D27 3.13474 0.00000 0.00000 0.00071 0.00071 3.13544 Item Value Threshold Converged? Maximum Force 0.000438 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.009368 0.001800 NO RMS Displacement 0.002726 0.001200 NO Predicted change in Energy=-1.217641D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139097 -0.249384 0.085309 2 6 0 -0.017487 -0.031562 1.548888 3 1 0 1.021107 -0.017357 1.882218 4 1 0 -0.543859 0.864425 1.880686 5 1 0 -0.507075 -0.899529 2.024568 6 6 0 -1.439818 0.038859 -0.570017 7 1 0 -1.351865 0.108689 -1.655067 8 1 0 -2.089030 -0.825562 -0.345472 9 1 0 -1.923285 0.927427 -0.161817 10 6 0 0.789035 -1.205512 -0.569597 11 1 0 0.795163 -1.101696 -1.655464 12 1 0 1.801391 -1.142739 -0.168184 13 1 0 0.400969 -2.212095 -0.334200 14 17 0 1.120151 2.010968 -0.686121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484688 0.000000 3 H 2.151463 1.090867 0.000000 4 H 2.151227 1.090848 1.796291 0.000000 5 H 2.078177 1.104235 1.770264 1.770195 0.000000 6 C 1.484726 2.552986 3.474589 2.736831 2.912465 7 H 2.151263 3.473552 4.261370 3.704802 3.907670 8 H 2.078411 2.917246 3.910084 3.193649 2.850463 9 H 2.151577 2.734636 3.706770 2.465483 3.181776 10 C 1.484760 2.552766 2.734404 3.473489 2.916028 11 H 2.151643 3.474688 3.707025 4.261803 3.908878 12 H 2.151240 2.737036 2.465659 3.704965 3.193169 13 H 2.078435 2.911331 3.180244 3.906839 2.848009 14 Cl 2.700000 3.234411 3.274183 3.266800 4.297289 6 7 8 9 10 6 C 0.000000 7 H 1.090847 0.000000 8 H 1.104139 1.769542 0.000000 9 H 1.090835 1.796287 1.770359 0.000000 10 C 2.552693 2.736571 2.911675 3.474534 0.000000 11 H 2.733898 2.464703 3.179764 3.706518 1.090835 12 H 3.473194 3.704041 3.907353 4.261319 1.090843 13 H 2.917344 3.194238 2.850034 3.910047 1.104181 14 Cl 3.233594 3.266250 4.296602 3.272837 3.235577 11 12 13 14 11 H 0.000000 12 H 1.796157 0.000000 13 H 1.770343 1.769820 0.000000 14 Cl 3.276266 3.267754 4.298294 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): 4.4306359 2.1156208 2.1154815 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 219.1461239646 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.139097 -0.249384 0.085309 2 C 2 1.9255 1.100 -0.017487 -0.031562 1.548888 3 H 3 1.4430 1.100 1.021107 -0.017357 1.882218 4 H 4 1.4430 1.100 -0.543859 0.864425 1.880686 5 H 5 1.4430 1.100 -0.507075 -0.899529 2.024568 6 C 6 1.9255 1.100 -1.439818 0.038859 -0.570017 7 H 7 1.4430 1.100 -1.351865 0.108689 -1.655067 8 H 8 1.4430 1.100 -2.089030 -0.825562 -0.345472 9 H 9 1.4430 1.100 -1.923285 0.927427 -0.161817 10 C 10 1.9255 1.100 0.789035 -1.205512 -0.569597 11 H 11 1.4430 1.100 0.795163 -1.101696 -1.655464 12 H 12 1.4430 1.100 1.801391 -1.142739 -0.168184 13 H 13 1.4430 1.100 0.400969 -2.212095 -0.334200 14 Cl 14 1.9735 1.100 1.120151 2.010968 -0.686121 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.002067 -0.003707 0.001255 Rot= 1.000000 0.000019 -0.000013 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= 4106700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1139. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 799 109. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1168. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 807 88. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -618.033062850 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.008112756 0.014563998 -0.004968142 2 6 -0.000007666 -0.000001360 -0.000000220 3 1 -0.000010034 -0.000009953 0.000009075 4 1 -0.000008094 -0.000006621 0.000003994 5 1 -0.000012159 -0.000008896 -0.000005464 6 6 0.000008359 0.000009590 -0.000009339 7 1 0.000011348 0.000012045 -0.000006638 8 1 0.000001282 0.000006599 -0.000014310 9 1 0.000003942 0.000006186 -0.000005897 10 6 0.000007523 0.000006923 0.000002702 11 1 0.000009219 0.000006340 0.000001333 12 1 0.000000425 -0.000002888 0.000006504 13 1 -0.000002611 0.000000637 -0.000008964 14 17 -0.008114290 -0.014582598 0.004995365 ------------------------------------------------------------------- Cartesian Forces: Max 0.014582598 RMS 0.003798680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017419732 RMS 0.002177467 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= -1.23D-05 DEPred=-1.22D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 5.0454D-01 9.3073D-02 Trust test= 1.01D+00 RLast= 3.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02206 0.04933 Eigenvalues --- 0.05204 0.05215 0.06117 0.06124 0.06126 Eigenvalues --- 0.08299 0.08320 0.15578 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16696 0.23081 0.23148 0.29402 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.68154171D-03 Quartic linear search produced a step of 0.01196. Iteration 1 RMS(Cart)= 0.00008131 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 2.80565 0.00000 -0.00002 0.00002 -0.00000 2.80565 R2 2.80573 0.00000 -0.00002 0.00002 -0.00000 2.80572 R3 2.80579 0.00000 -0.00002 0.00002 0.00000 2.80579 R4 5.10226 -0.01742 -0.00000 0.00000 0.00000 5.10226 R5 2.06144 0.00000 -0.00000 0.00000 0.00000 2.06144 R6 2.06140 0.00000 -0.00000 0.00000 0.00000 2.06140 R7 2.08670 -0.00000 0.00000 -0.00000 0.00000 2.08671 R8 2.06140 0.00000 -0.00000 0.00000 0.00000 2.06140 R9 2.08652 -0.00000 0.00000 -0.00000 0.00000 2.08652 R10 2.06138 0.00000 -0.00000 0.00000 0.00000 2.06138 R11 2.06138 0.00000 -0.00000 0.00000 0.00000 2.06138 R12 2.06139 0.00000 -0.00000 -0.00000 -0.00000 2.06139 R13 2.08660 -0.00000 0.00000 -0.00000 0.00000 2.08660 A1 2.06960 0.00000 0.00002 0.00001 0.00003 2.06963 A2 2.06927 0.00000 0.00002 0.00001 0.00003 2.06931 A3 1.69172 -0.00000 -0.00005 -0.00001 -0.00006 1.69166 A4 2.06914 -0.00000 0.00002 -0.00001 0.00001 2.06915 A5 1.69104 -0.00000 -0.00005 -0.00001 -0.00006 1.69098 A6 1.69263 -0.00000 -0.00005 -0.00002 -0.00007 1.69257 A7 1.96180 0.00000 0.00000 -0.00001 -0.00000 1.96179 A8 1.96148 0.00000 0.00000 0.00000 0.00001 1.96149 A9 1.84732 -0.00000 -0.00001 0.00002 0.00001 1.84733 A10 1.93454 -0.00000 0.00001 -0.00002 -0.00000 1.93454 A11 1.87626 -0.00000 -0.00001 -0.00001 -0.00001 1.87625 A12 1.87617 0.00000 -0.00001 0.00001 0.00000 1.87618 A13 1.96149 0.00000 0.00000 -0.00000 0.00000 1.96149 A14 1.84768 0.00000 -0.00001 0.00002 0.00001 1.84769 A15 1.96195 0.00000 0.00001 -0.00001 -0.00000 1.96195 A16 1.87529 0.00000 -0.00001 0.00000 -0.00000 1.87529 A17 1.93458 -0.00000 0.00001 -0.00001 -0.00000 1.93458 A18 1.87656 -0.00000 -0.00001 -0.00000 -0.00001 1.87656 A19 1.96200 -0.00000 0.00000 -0.00002 -0.00001 1.96199 A20 1.96141 0.00000 0.00001 0.00001 0.00001 1.96143 A21 1.84763 0.00000 -0.00001 0.00003 0.00002 1.84765 A22 1.93437 -0.00000 0.00001 -0.00001 -0.00000 1.93437 A23 1.87648 -0.00000 -0.00001 -0.00002 -0.00003 1.87646 A24 1.87567 0.00000 -0.00001 0.00002 0.00001 1.87568 D1 -2.87932 0.00000 0.00007 0.00010 0.00017 -2.87914 D2 -0.68246 0.00000 0.00010 0.00007 0.00017 -0.68229 D3 1.36057 0.00000 0.00008 0.00010 0.00018 1.36075 D4 0.67452 -0.00000 -0.00009 0.00007 -0.00002 0.67450 D5 2.87138 -0.00000 -0.00007 0.00004 -0.00003 2.87135 D6 -1.36878 -0.00000 -0.00008 0.00007 -0.00002 -1.36879 D7 -1.10329 0.00000 -0.00001 0.00009 0.00008 -1.10321 D8 1.09357 0.00000 0.00001 0.00006 0.00008 1.09365 D9 3.13660 0.00000 0.00000 0.00009 0.00009 3.13669 D10 2.87069 -0.00000 -0.00007 0.00001 -0.00006 2.87063 D11 -1.37031 -0.00000 -0.00009 0.00003 -0.00006 -1.37036 D12 0.67366 -0.00000 -0.00010 0.00004 -0.00006 0.67360 D13 -0.68311 0.00000 0.00009 0.00005 0.00014 -0.68297 D14 1.35907 0.00000 0.00008 0.00007 0.00015 1.35922 D15 -2.88015 0.00000 0.00007 0.00007 0.00014 -2.88000 D16 1.09427 -0.00000 0.00001 0.00002 0.00003 1.09430 D17 3.13645 -0.00000 -0.00000 0.00004 0.00004 3.13649 D18 -1.10277 -0.00000 -0.00001 0.00005 0.00003 -1.10273 D19 -2.88115 0.00000 0.00008 0.00013 0.00021 -2.88094 D20 -0.68441 0.00000 0.00010 0.00011 0.00021 -0.68420 D21 1.35817 0.00000 0.00009 0.00015 0.00024 1.35841 D22 0.67258 -0.00000 -0.00009 0.00010 0.00001 0.67259 D23 2.86932 -0.00000 -0.00006 0.00007 0.00001 2.86933 D24 -1.37129 -0.00000 -0.00007 0.00011 0.00004 -1.37125 D25 -1.10387 0.00000 -0.00000 0.00012 0.00011 -1.10376 D26 1.09287 -0.00000 0.00002 0.00009 0.00011 1.09298 D27 3.13544 0.00000 0.00001 0.00013 0.00014 3.13559 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000306 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-2.682740D-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) 1.4847 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4848 -DE/DX = 0.0 ! ! R4 R(1,14) 2.7 -DE/DX = -0.0174 ! ! R5 R(2,3) 1.0909 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1042 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1041 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1042 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.5796 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.5607 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.9284 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.5527 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.8894 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.9808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4028 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.3846 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.8438 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.8409 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.5016 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4968 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.3848 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.8643 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4114 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4462 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.8431 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.5192 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4144 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.3807 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.8615 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8313 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.5147 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.468 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.9727 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -39.1023 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 77.9548 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.6474 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.5178 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.4251 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2136 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.6568 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7139 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.4786 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.5127 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 38.5979 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -39.1396 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 77.8691 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -165.0202 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.6968 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7055 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.1838 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -165.0776 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -39.2138 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 77.8173 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.5361 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.3999 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.569 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.2471 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.6166 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.6478 -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 -0.140071 -0.251132 0.085915 2 6 0 -0.018419 -0.033222 1.549477 3 1 0 1.020190 -0.018922 1.882761 4 1 0 -0.544841 0.862743 1.881254 5 1 0 -0.507912 -0.901203 2.025233 6 6 0 -1.440757 0.037178 -0.569447 7 1 0 -1.352779 0.106978 -1.654498 8 1 0 -2.090041 -0.827192 -0.344898 9 1 0 -1.924175 0.925787 -0.161278 10 6 0 0.788106 -1.207193 -0.569026 11 1 0 0.794296 -1.103257 -1.654881 12 1 0 1.800439 -1.144470 -0.167549 13 1 0 0.400021 -2.213809 -0.333791 14 17 0 1.132242 2.032646 -0.693545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484687 0.000000 3 H 2.151460 1.090867 0.000000 4 H 2.151232 1.090848 1.796289 0.000000 5 H 2.078185 1.104237 1.770258 1.770197 0.000000 6 C 1.484725 2.553006 3.474584 2.736816 2.912580 7 H 2.151265 3.473561 4.261341 3.704792 3.907768 8 H 2.078420 2.917304 3.910154 3.193631 2.850637 9 H 2.151574 2.734645 3.706731 2.465456 3.181906 10 C 1.484760 2.552791 2.734431 3.473508 2.916072 11 H 2.151634 3.474678 3.706983 4.261771 3.908940 12 H 2.151250 2.737023 2.465648 3.704975 3.193112 13 H 2.078450 2.911485 3.180447 3.906963 2.848205 14 Cl 2.728000 3.259291 3.295276 3.287989 4.323116 6 7 8 9 10 6 C 0.000000 7 H 1.090847 0.000000 8 H 1.104141 1.769543 0.000000 9 H 1.090835 1.796287 1.770357 0.000000 10 C 2.552703 2.736546 2.911763 3.474526 0.000000 11 H 2.733903 2.464671 3.179885 3.706475 1.090835 12 H 3.473207 3.704041 3.907423 4.261309 1.090842 13 H 2.917352 3.194156 2.850130 3.910079 1.104183 14 Cl 3.258469 3.287393 4.322422 3.293954 3.260444 11 12 13 14 11 H 0.000000 12 H 1.796156 0.000000 13 H 1.770327 1.769828 0.000000 14 Cl 3.297311 3.288955 4.324113 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): 4.4305701 2.0852729 2.0851357 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 218.4150202306 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.140071 -0.251132 0.085915 2 C 2 1.9255 1.100 -0.018419 -0.033222 1.549477 3 H 3 1.4430 1.100 1.020190 -0.018922 1.882761 4 H 4 1.4430 1.100 -0.544841 0.862743 1.881254 5 H 5 1.4430 1.100 -0.507912 -0.901203 2.025233 6 C 6 1.9255 1.100 -1.440757 0.037178 -0.569447 7 H 7 1.4430 1.100 -1.352779 0.106978 -1.654498 8 H 8 1.4430 1.100 -2.090041 -0.827192 -0.344898 9 H 9 1.4430 1.100 -1.924175 0.925787 -0.161278 10 C 10 1.9255 1.100 0.788106 -1.207193 -0.569026 11 H 11 1.4430 1.100 0.794296 -1.103257 -1.654881 12 H 12 1.4430 1.100 1.800439 -1.144470 -0.167549 13 H 13 1.4430 1.100 0.400021 -2.213809 -0.333791 14 Cl 14 1.9735 1.100 1.132242 2.032646 -0.693545 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006597 0.011832 -0.004042 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= 4120752. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1143. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 876 657. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1143. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 720 224. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -618.032143636 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 0.007069310 0.012694711 -0.004326836 2 6 0.000326037 0.000589514 -0.000467540 3 1 0.000007919 -0.000046069 0.000034021 4 1 -0.000050601 -0.000009452 0.000026265 5 1 -0.000034447 -0.000046213 -0.000114055 6 6 0.000585476 0.000599955 -0.000107826 7 1 -0.000007244 -0.000034084 -0.000029295 8 1 0.000093757 -0.000035814 0.000039427 9 1 -0.000038748 -0.000001986 0.000026589 10 6 0.000200557 0.000814220 -0.000112565 11 1 -0.000015497 -0.000020944 -0.000024686 12 1 0.000015094 -0.000054705 0.000042684 13 1 -0.000083693 0.000055865 0.000052344 14 17 -0.008067921 -0.014504998 0.004961474 ------------------------------------------------------------------- Cartesian Forces: Max 0.014504998 RMS 0.003559413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017323458 RMS 0.002169495 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 --- 0.00368 0.00418 0.00420 0.02206 0.04933 Eigenvalues --- 0.05204 0.05215 0.06117 0.06124 0.06126 Eigenvalues --- 0.08300 0.08321 0.15578 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16696 0.23083 0.23150 0.29402 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.24914110D-05 EMin= 3.68154153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00265913 RMS(Int)= 0.00000913 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000641 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000641 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 2.80565 -0.00042 0.00000 -0.00168 -0.00168 2.80397 R2 2.80572 -0.00042 0.00000 -0.00167 -0.00167 2.80406 R3 2.80579 -0.00042 0.00000 -0.00166 -0.00166 2.80413 R4 5.15517 -0.01732 0.00000 0.00000 0.00000 5.15517 R5 2.06144 0.00002 0.00000 -0.00005 -0.00005 2.06139 R6 2.06140 0.00003 0.00000 -0.00005 -0.00005 2.06135 R7 2.08671 -0.00001 0.00000 0.00034 0.00034 2.08704 R8 2.06140 0.00002 0.00000 -0.00006 -0.00006 2.06134 R9 2.08652 -0.00001 0.00000 0.00033 0.00033 2.08685 R10 2.06138 0.00003 0.00000 -0.00006 -0.00006 2.06132 R11 2.06138 0.00002 0.00000 -0.00006 -0.00006 2.06132 R12 2.06139 0.00002 0.00000 -0.00006 -0.00006 2.06134 R13 2.08660 -0.00001 0.00000 0.00034 0.00034 2.08694 A1 2.06963 0.00003 0.00000 0.00168 0.00165 2.07128 A2 2.06931 0.00005 0.00000 0.00172 0.00169 2.07100 A3 1.69166 -0.00009 0.00000 -0.00403 -0.00402 1.68764 A4 2.06915 0.00003 0.00000 0.00158 0.00155 2.07070 A5 1.69098 -0.00009 0.00000 -0.00403 -0.00402 1.68696 A6 1.69257 -0.00010 0.00000 -0.00411 -0.00410 1.68847 A7 1.96179 0.00005 0.00000 0.00040 0.00040 1.96219 A8 1.96149 0.00004 0.00000 0.00037 0.00037 1.96186 A9 1.84733 -0.00020 0.00000 -0.00100 -0.00100 1.84633 A10 1.93454 0.00000 0.00000 0.00098 0.00098 1.93551 A11 1.87625 0.00005 0.00000 -0.00049 -0.00049 1.87575 A12 1.87618 0.00005 0.00000 -0.00045 -0.00045 1.87573 A13 1.96149 0.00004 0.00000 0.00037 0.00037 1.96186 A14 1.84769 -0.00019 0.00000 -0.00100 -0.00100 1.84669 A15 1.96195 0.00005 0.00000 0.00044 0.00044 1.96238 A16 1.87529 0.00004 0.00000 -0.00057 -0.00057 1.87471 A17 1.93458 0.00000 0.00000 0.00102 0.00102 1.93560 A18 1.87656 0.00004 0.00000 -0.00046 -0.00046 1.87610 A19 1.96199 0.00003 0.00000 0.00032 0.00032 1.96231 A20 1.96143 0.00006 0.00000 0.00046 0.00046 1.96189 A21 1.84765 -0.00019 0.00000 -0.00096 -0.00096 1.84669 A22 1.93437 0.00000 0.00000 0.00101 0.00101 1.93538 A23 1.87646 0.00005 0.00000 -0.00051 -0.00051 1.87595 A24 1.87568 0.00004 0.00000 -0.00052 -0.00052 1.87516 D1 -2.87914 0.00011 0.00000 0.00602 0.00602 -2.87313 D2 -0.68229 0.00018 0.00000 0.00796 0.00796 -0.67433 D3 1.36075 0.00015 0.00000 0.00701 0.00701 1.36776 D4 0.67450 -0.00019 0.00000 -0.00733 -0.00733 0.66717 D5 2.87135 -0.00011 0.00000 -0.00538 -0.00538 2.86597 D6 -1.36879 -0.00015 0.00000 -0.00633 -0.00634 -1.37513 D7 -1.10321 -0.00003 0.00000 -0.00062 -0.00062 -1.10382 D8 1.09365 0.00004 0.00000 0.00133 0.00133 1.09497 D9 3.13669 0.00000 0.00000 0.00038 0.00038 3.13706 D10 2.87063 -0.00011 0.00000 -0.00561 -0.00562 2.86502 D11 -1.37036 -0.00015 0.00000 -0.00672 -0.00672 -1.37708 D12 0.67360 -0.00019 0.00000 -0.00765 -0.00765 0.66595 D13 -0.68297 0.00019 0.00000 0.00776 0.00776 -0.67521 D14 1.35922 0.00015 0.00000 0.00666 0.00666 1.36588 D15 -2.88000 0.00011 0.00000 0.00572 0.00573 -2.87428 D16 1.09430 0.00004 0.00000 0.00102 0.00102 1.09531 D17 3.13649 -0.00001 0.00000 -0.00008 -0.00008 3.13640 D18 -1.10273 -0.00004 0.00000 -0.00102 -0.00102 -1.10375 D19 -2.88094 0.00011 0.00000 0.00690 0.00690 -2.87403 D20 -0.68420 0.00019 0.00000 0.00890 0.00890 -0.67530 D21 1.35841 0.00015 0.00000 0.00793 0.00794 1.36634 D22 0.67259 -0.00018 0.00000 -0.00646 -0.00646 0.66613 D23 2.86933 -0.00010 0.00000 -0.00446 -0.00446 2.86486 D24 -1.37125 -0.00015 0.00000 -0.00543 -0.00543 -1.37668 D25 -1.10376 -0.00003 0.00000 0.00024 0.00024 -1.10352 D26 1.09298 0.00005 0.00000 0.00223 0.00223 1.09521 D27 3.13559 0.00000 0.00000 0.00127 0.00127 3.13686 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.009085 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-1.125569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142703 -0.255846 0.087595 2 6 0 -0.018169 -0.032776 1.549235 3 1 0 1.020932 -0.017829 1.880860 4 1 0 -0.544891 0.863571 1.879411 5 1 0 -0.506671 -0.899779 2.028195 6 6 0 -1.440454 0.037384 -0.569404 7 1 0 -1.350852 0.107203 -1.654290 8 1 0 -2.092282 -0.825720 -0.346499 9 1 0 -1.922479 0.926470 -0.160708 10 6 0 0.788151 -1.206758 -0.569051 11 1 0 0.794408 -1.100506 -1.654652 12 1 0 1.799874 -1.143426 -0.166214 13 1 0 0.401851 -2.214894 -0.336566 14 17 0 1.129583 2.027839 -0.692184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483799 0.000000 3 H 2.150930 1.090838 0.000000 4 H 2.150687 1.090821 1.796849 0.000000 5 H 2.076789 1.104415 1.770060 1.770029 0.000000 6 C 1.483842 2.552734 3.473509 2.735199 2.915090 7 H 2.150719 3.472493 4.258906 3.702527 3.909904 8 H 2.077029 2.919677 3.912278 3.194182 2.856365 9 H 2.151076 2.733214 3.704507 2.462477 3.182923 10 C 1.483883 2.552552 2.733095 3.472496 2.918303 11 H 2.151058 3.473502 3.704504 4.259216 3.911069 12 H 2.150773 2.735249 2.462567 3.702775 3.192953 13 H 2.077095 2.914499 3.182348 3.909453 2.854301 14 Cl 2.728000 3.253833 3.288939 3.282146 4.318418 6 7 8 9 10 6 C 0.000000 7 H 1.090816 0.000000 8 H 1.104316 1.769287 0.000000 9 H 1.090805 1.796870 1.770175 0.000000 10 C 2.552365 2.734880 2.914037 3.473460 0.000000 11 H 2.732610 2.461849 3.181155 3.704318 1.090806 12 H 3.472261 3.702096 3.909260 4.259156 1.090812 13 H 2.919085 3.193822 2.854927 3.911727 1.104362 14 Cl 3.253010 3.281318 4.317720 3.287942 3.254897 11 12 13 14 11 H 0.000000 12 H 1.796733 0.000000 13 H 1.770117 1.769613 0.000000 14 Cl 3.290171 3.283726 4.319357 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): 4.4312891 2.0908318 2.0906727 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 218.5657315515 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.142703 -0.255846 0.087595 2 C 2 1.9255 1.100 -0.018169 -0.032776 1.549235 3 H 3 1.4430 1.100 1.020932 -0.017829 1.880860 4 H 4 1.4430 1.100 -0.544891 0.863571 1.879411 5 H 5 1.4430 1.100 -0.506671 -0.899779 2.028195 6 C 6 1.9255 1.100 -1.440454 0.037384 -0.569404 7 H 7 1.4430 1.100 -1.350852 0.107203 -1.654290 8 H 8 1.4430 1.100 -2.092282 -0.825720 -0.346499 9 H 9 1.4430 1.100 -1.922479 0.926470 -0.160708 10 C 10 1.9255 1.100 0.788151 -1.206758 -0.569051 11 H 11 1.4430 1.100 0.794408 -1.100506 -1.654652 12 H 12 1.4430 1.100 1.799874 -1.143426 -0.166214 13 H 13 1.4430 1.100 0.401851 -2.214894 -0.336566 14 Cl 14 1.9735 1.100 1.129583 2.027839 -0.692184 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.95D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.001981 -0.003573 0.001171 Rot= 1.000000 0.000033 -0.000021 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= 4085667. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 878 638. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 709 234. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -618.032154972 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 0.007876837 0.014140044 -0.004824864 2 6 -0.000009641 -0.000003814 -0.000001315 3 1 -0.000009195 -0.000009633 0.000008550 4 1 -0.000007167 -0.000006111 0.000004445 5 1 -0.000011142 -0.000008686 -0.000004913 6 6 0.000007536 0.000005182 -0.000009282 7 1 0.000010497 0.000012685 -0.000006032 8 1 0.000000651 0.000008147 -0.000012001 9 1 0.000003511 0.000006049 -0.000005045 10 6 0.000008445 0.000006500 0.000005691 11 1 0.000008050 0.000006062 0.000000926 12 1 0.000000458 -0.000004120 0.000005097 13 1 -0.000004591 0.000000643 -0.000010024 14 17 -0.007874249 -0.014152947 0.004848768 ------------------------------------------------------------------- Cartesian Forces: Max 0.014152947 RMS 0.003687453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016906207 RMS 0.002113276 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= -1.13D-05 DEPred=-1.13D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-02 DXNew= 5.0454D-01 9.0513D-02 Trust test= 1.01D+00 RLast= 3.02D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00368 0.00418 0.00420 0.02185 0.04933 Eigenvalues --- 0.05197 0.05208 0.06124 0.06131 0.06133 Eigenvalues --- 0.08319 0.08340 0.15568 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16698 0.23187 0.23255 0.29413 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.67855345D-03 Quartic linear search produced a step of 0.00858. Iteration 1 RMS(Cart)= 0.00011837 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 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 2.80397 -0.00000 -0.00001 0.00001 -0.00000 2.80397 R2 2.80406 0.00000 -0.00001 0.00001 0.00000 2.80406 R3 2.80413 0.00000 -0.00001 0.00002 0.00000 2.80413 R4 5.15517 -0.01691 0.00000 0.00000 -0.00000 5.15517 R5 2.06139 0.00000 -0.00000 0.00000 0.00000 2.06139 R6 2.06135 0.00000 -0.00000 0.00000 0.00000 2.06136 R7 2.08704 -0.00000 0.00000 0.00000 0.00000 2.08704 R8 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 R9 2.08685 -0.00000 0.00000 -0.00000 0.00000 2.08686 R10 2.06132 0.00000 -0.00000 0.00000 0.00000 2.06132 R11 2.06132 0.00000 -0.00000 0.00000 0.00000 2.06132 R12 2.06134 0.00000 -0.00000 -0.00000 -0.00000 2.06134 R13 2.08694 0.00000 0.00000 0.00000 0.00000 2.08695 A1 2.07128 -0.00000 0.00001 -0.00000 0.00001 2.07130 A2 2.07100 0.00000 0.00001 0.00002 0.00003 2.07102 A3 1.68764 0.00000 -0.00003 0.00001 -0.00002 1.68762 A4 2.07070 -0.00000 0.00001 -0.00001 0.00001 2.07071 A5 1.68696 -0.00000 -0.00003 -0.00000 -0.00004 1.68692 A6 1.68847 -0.00000 -0.00004 -0.00003 -0.00006 1.68840 A7 1.96219 0.00000 0.00000 -0.00001 -0.00000 1.96219 A8 1.96186 0.00000 0.00000 0.00001 0.00001 1.96187 A9 1.84633 0.00000 -0.00001 0.00002 0.00001 1.84634 A10 1.93551 -0.00000 0.00001 -0.00001 -0.00000 1.93551 A11 1.87575 -0.00000 -0.00000 -0.00001 -0.00001 1.87574 A12 1.87573 0.00000 -0.00000 0.00001 0.00000 1.87573 A13 1.96186 0.00000 0.00000 0.00001 0.00001 1.96187 A14 1.84669 0.00000 -0.00001 0.00002 0.00001 1.84670 A15 1.96238 0.00000 0.00000 -0.00001 -0.00001 1.96238 A16 1.87471 0.00000 -0.00000 0.00001 0.00001 1.87472 A17 1.93560 -0.00000 0.00001 -0.00001 -0.00000 1.93560 A18 1.87610 -0.00000 -0.00000 -0.00001 -0.00002 1.87608 A19 1.96231 -0.00000 0.00000 -0.00003 -0.00002 1.96228 A20 1.96189 0.00000 0.00000 0.00003 0.00003 1.96192 A21 1.84669 0.00000 -0.00001 0.00001 0.00001 1.84669 A22 1.93538 -0.00000 0.00001 -0.00001 -0.00000 1.93538 A23 1.87595 -0.00000 -0.00000 -0.00003 -0.00004 1.87591 A24 1.87516 0.00000 -0.00000 0.00002 0.00002 1.87518 D1 -2.87313 0.00000 0.00005 0.00012 0.00017 -2.87295 D2 -0.67433 0.00000 0.00007 0.00011 0.00017 -0.67416 D3 1.36776 0.00000 0.00006 0.00013 0.00019 1.36795 D4 0.66717 -0.00000 -0.00006 0.00010 0.00004 0.66721 D5 2.86597 -0.00000 -0.00005 0.00009 0.00004 2.86601 D6 -1.37513 -0.00000 -0.00005 0.00011 0.00005 -1.37507 D7 -1.10382 0.00000 -0.00001 0.00013 0.00012 -1.10370 D8 1.09497 0.00000 0.00001 0.00011 0.00012 1.09509 D9 3.13706 0.00000 0.00000 0.00013 0.00013 3.13720 D10 2.86502 -0.00000 -0.00005 0.00005 0.00000 2.86502 D11 -1.37708 0.00000 -0.00006 0.00008 0.00002 -1.37705 D12 0.66595 -0.00000 -0.00007 0.00007 0.00000 0.66596 D13 -0.67521 0.00000 0.00007 0.00007 0.00014 -0.67508 D14 1.36588 0.00000 0.00006 0.00010 0.00016 1.36604 D15 -2.87428 0.00000 0.00005 0.00009 0.00014 -2.87414 D16 1.09531 -0.00000 0.00001 0.00004 0.00005 1.09536 D17 3.13640 -0.00000 -0.00000 0.00007 0.00007 3.13647 D18 -1.10375 -0.00000 -0.00001 0.00006 0.00005 -1.10370 D19 -2.87403 0.00000 0.00006 0.00022 0.00028 -2.87376 D20 -0.67530 0.00000 0.00008 0.00021 0.00028 -0.67502 D21 1.36634 0.00000 0.00007 0.00026 0.00033 1.36667 D22 0.66613 -0.00000 -0.00006 0.00020 0.00014 0.66627 D23 2.86486 -0.00000 -0.00004 0.00019 0.00015 2.86501 D24 -1.37668 0.00000 -0.00005 0.00024 0.00019 -1.37648 D25 -1.10352 0.00000 0.00000 0.00022 0.00022 -1.10330 D26 1.09521 0.00000 0.00002 0.00021 0.00023 1.09544 D27 3.13686 0.00000 0.00001 0.00026 0.00027 3.13713 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-2.630114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4838 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4838 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4839 -DE/DX = 0.0 ! ! R4 R(1,14) 2.728 -DE/DX = -0.0169 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1044 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1043 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1044 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.6757 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.6593 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.6947 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.6424 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.6555 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.742 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4253 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4063 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7868 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.8968 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4728 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4713 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4062 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.8075 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4363 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.4133 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.9017 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4924 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4318 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4079 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.8073 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.8892 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.4839 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.439 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.6181 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -38.6363 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 78.3668 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 38.2261 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 164.2079 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -78.789 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2444 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.7374 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7406 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 164.1534 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -78.9008 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 38.1563 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -38.6869 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.259 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -164.684 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.7568 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7027 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.2403 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -164.67 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -38.692 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 78.2857 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 38.1665 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 164.1446 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -78.8778 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.227 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.7511 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.7287 -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 -0.143659 -0.257569 0.088196 2 6 0 -0.019101 -0.034430 1.549822 3 1 0 1.020010 -0.019351 1.881408 4 1 0 -0.545913 0.861868 1.879993 5 1 0 -0.507475 -0.901475 2.028840 6 6 0 -1.441391 0.035693 -0.568826 7 1 0 -1.351791 0.105446 -1.653717 8 1 0 -2.093282 -0.827348 -0.345859 9 1 0 -1.923365 0.924830 -0.160180 10 6 0 0.787229 -1.208432 -0.568475 11 1 0 0.793613 -1.101998 -1.654058 12 1 0 1.798912 -1.145244 -0.165517 13 1 0 0.400821 -2.216586 -0.336239 14 17 0 1.141690 2.049529 -0.699657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483798 0.000000 3 H 2.150926 1.090839 0.000000 4 H 2.150694 1.090822 1.796848 0.000000 5 H 2.076795 1.104416 1.770054 1.770032 0.000000 6 C 1.483842 2.552743 3.473496 2.735172 2.915194 7 H 2.150726 3.472504 4.258887 3.702529 3.909985 8 H 2.077036 2.919683 3.912309 3.194092 2.856479 9 H 2.151072 2.733223 3.704459 2.462447 3.183072 10 C 1.483884 2.552574 2.733135 3.472522 2.918309 11 H 2.151043 3.473478 3.704442 4.259180 3.911109 12 H 2.150795 2.735227 2.462565 3.702812 3.192812 13 H 2.077102 2.914681 3.182640 3.909587 2.854491 14 Cl 2.756000 3.278792 3.310131 3.303504 4.344291 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 1.104317 1.769295 0.000000 9 H 1.090805 1.796869 1.770163 0.000000 10 C 2.552370 2.734855 2.914125 3.473447 0.000000 11 H 2.732638 2.461845 3.181348 3.704278 1.090806 12 H 3.472295 3.702147 3.909316 4.259176 1.090812 13 H 2.919007 3.193623 2.854929 3.911692 1.104364 14 Cl 3.277951 3.302595 4.343574 3.309161 3.279811 11 12 13 14 11 H 0.000000 12 H 1.796733 0.000000 13 H 1.770095 1.769627 0.000000 14 Cl 3.311217 3.305120 4.345192 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): 4.4312434 2.0609264 2.0607708 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 217.8431853379 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.143659 -0.257569 0.088196 2 C 2 1.9255 1.100 -0.019101 -0.034430 1.549822 3 H 3 1.4430 1.100 1.020010 -0.019351 1.881408 4 H 4 1.4430 1.100 -0.545913 0.861868 1.879993 5 H 5 1.4430 1.100 -0.507475 -0.901475 2.028840 6 C 6 1.9255 1.100 -1.441391 0.035693 -0.568826 7 H 7 1.4430 1.100 -1.351791 0.105446 -1.653717 8 H 8 1.4430 1.100 -2.093282 -0.827348 -0.345859 9 H 9 1.4430 1.100 -1.923365 0.924830 -0.160180 10 C 10 1.9255 1.100 0.787229 -1.208432 -0.568475 11 H 11 1.4430 1.100 0.793613 -1.101998 -1.654058 12 H 12 1.4430 1.100 1.798912 -1.145244 -0.165517 13 H 13 1.4430 1.100 0.400821 -2.216586 -0.336239 14 Cl 14 1.9735 1.100 1.141690 2.049529 -0.699657 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006613 0.011847 -0.004062 Rot= 1.000000 0.000008 -0.000003 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= 4155987. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1164. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1160 1136. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1164. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1151 964. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -618.031263261 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 0.006858416 0.012317465 -0.004199499 2 6 0.000314250 0.000570489 -0.000457811 3 1 0.000009650 -0.000046013 0.000033772 4 1 -0.000049442 -0.000008301 0.000027167 5 1 -0.000032043 -0.000044143 -0.000109026 6 6 0.000566633 0.000573670 -0.000101517 7 1 -0.000008859 -0.000035342 -0.000029394 8 1 0.000089324 -0.000032775 0.000038340 9 1 -0.000037408 0.000001373 0.000026586 10 6 0.000189025 0.000789898 -0.000104653 11 1 -0.000012642 -0.000017406 -0.000027247 12 1 0.000016623 -0.000054373 0.000043163 13 1 -0.000081399 0.000053403 0.000048487 14 17 -0.007822128 -0.014067946 0.004811632 ------------------------------------------------------------------- Cartesian Forces: Max 0.014067946 RMS 0.003452596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016800127 RMS 0.002103915 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 --- 0.00368 0.00418 0.00420 0.02185 0.04933 Eigenvalues --- 0.05197 0.05208 0.06124 0.06130 0.06133 Eigenvalues --- 0.08319 0.08341 0.15568 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16698 0.23188 0.23256 0.29413 0.29765 Eigenvalues --- 0.29788 0.34017 0.34020 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12236286D-05 EMin= 3.67855308D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00266763 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 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 2.80397 -0.00041 0.00000 -0.00162 -0.00162 2.80236 R2 2.80406 -0.00040 0.00000 -0.00160 -0.00160 2.80246 R3 2.80413 -0.00041 0.00000 -0.00160 -0.00160 2.80254 R4 5.20809 -0.01680 0.00000 0.00000 0.00000 5.20809 R5 2.06139 0.00003 0.00000 -0.00005 -0.00005 2.06134 R6 2.06136 0.00003 0.00000 -0.00004 -0.00004 2.06131 R7 2.08704 -0.00001 0.00000 0.00033 0.00033 2.08737 R8 2.06134 0.00002 0.00000 -0.00005 -0.00005 2.06129 R9 2.08686 -0.00001 0.00000 0.00032 0.00032 2.08718 R10 2.06132 0.00003 0.00000 -0.00005 -0.00005 2.06128 R11 2.06132 0.00003 0.00000 -0.00005 -0.00005 2.06128 R12 2.06134 0.00003 0.00000 -0.00005 -0.00005 2.06129 R13 2.08695 -0.00001 0.00000 0.00033 0.00033 2.08728 A1 2.07130 0.00003 0.00000 0.00158 0.00155 2.07285 A2 2.07102 0.00004 0.00000 0.00163 0.00160 2.07263 A3 1.68762 -0.00008 0.00000 -0.00389 -0.00388 1.68374 A4 2.07071 0.00003 0.00000 0.00148 0.00145 2.07216 A5 1.68692 -0.00008 0.00000 -0.00389 -0.00389 1.68303 A6 1.68840 -0.00010 0.00000 -0.00406 -0.00406 1.68435 A7 1.96219 0.00005 0.00000 0.00038 0.00037 1.96256 A8 1.96187 0.00004 0.00000 0.00038 0.00038 1.96225 A9 1.84634 -0.00019 0.00000 -0.00096 -0.00096 1.84538 A10 1.93551 0.00000 0.00000 0.00096 0.00096 1.93647 A11 1.87574 0.00004 0.00000 -0.00051 -0.00051 1.87523 A12 1.87573 0.00005 0.00000 -0.00045 -0.00045 1.87528 A13 1.96187 0.00004 0.00000 0.00037 0.00037 1.96224 A14 1.84670 -0.00019 0.00000 -0.00094 -0.00094 1.84576 A15 1.96238 0.00005 0.00000 0.00040 0.00040 1.96278 A16 1.87472 0.00004 0.00000 -0.00056 -0.00056 1.87416 A17 1.93560 0.00000 0.00000 0.00100 0.00100 1.93660 A18 1.87608 0.00004 0.00000 -0.00047 -0.00047 1.87560 A19 1.96228 0.00003 0.00000 0.00027 0.00027 1.96256 A20 1.96192 0.00006 0.00000 0.00046 0.00046 1.96238 A21 1.84669 -0.00018 0.00000 -0.00090 -0.00090 1.84579 A22 1.93538 0.00000 0.00000 0.00098 0.00098 1.93636 A23 1.87591 0.00005 0.00000 -0.00053 -0.00053 1.87539 A24 1.87518 0.00004 0.00000 -0.00048 -0.00048 1.87470 D1 -2.87295 0.00010 0.00000 0.00598 0.00598 -2.86698 D2 -0.67416 0.00018 0.00000 0.00789 0.00789 -0.66627 D3 1.36795 0.00014 0.00000 0.00698 0.00698 1.37492 D4 0.66721 -0.00018 0.00000 -0.00706 -0.00706 0.66015 D5 2.86601 -0.00011 0.00000 -0.00514 -0.00514 2.86086 D6 -1.37507 -0.00014 0.00000 -0.00606 -0.00606 -1.38113 D7 -1.10370 -0.00003 0.00000 -0.00045 -0.00045 -1.10415 D8 1.09509 0.00004 0.00000 0.00147 0.00147 1.09656 D9 3.13720 0.00000 0.00000 0.00055 0.00055 3.13775 D10 2.86502 -0.00010 0.00000 -0.00515 -0.00515 2.85987 D11 -1.37705 -0.00014 0.00000 -0.00620 -0.00620 -1.38325 D12 0.66596 -0.00018 0.00000 -0.00713 -0.00713 0.65883 D13 -0.67508 0.00019 0.00000 0.00792 0.00792 -0.66715 D14 1.36604 0.00015 0.00000 0.00687 0.00687 1.37291 D15 -2.87414 0.00011 0.00000 0.00594 0.00594 -2.86820 D16 1.09536 0.00004 0.00000 0.00128 0.00128 1.09664 D17 3.13647 -0.00001 0.00000 0.00022 0.00022 3.13670 D18 -1.10370 -0.00004 0.00000 -0.00071 -0.00071 -1.10441 D19 -2.87376 0.00011 0.00000 0.00739 0.00739 -2.86637 D20 -0.67502 0.00019 0.00000 0.00931 0.00931 -0.66571 D21 1.36667 0.00015 0.00000 0.00843 0.00843 1.37510 D22 0.66627 -0.00018 0.00000 -0.00566 -0.00566 0.66061 D23 2.86501 -0.00010 0.00000 -0.00374 -0.00374 2.86127 D24 -1.37648 -0.00014 0.00000 -0.00463 -0.00463 -1.38111 D25 -1.10330 -0.00003 0.00000 0.00088 0.00088 -1.10242 D26 1.09544 0.00005 0.00000 0.00280 0.00280 1.09824 D27 3.13713 0.00001 0.00000 0.00192 0.00192 3.13905 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008928 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-1.062111D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146220 -0.262153 0.089846 2 6 0 -0.018850 -0.033971 1.549582 3 1 0 1.020751 -0.018117 1.879510 4 1 0 -0.546086 0.862609 1.878231 5 1 0 -0.506080 -0.900131 2.031757 6 6 0 -1.441113 0.035823 -0.568746 7 1 0 -1.350034 0.105245 -1.653506 8 1 0 -2.095580 -0.825814 -0.347057 9 1 0 -1.921586 0.925606 -0.159804 10 6 0 0.787290 -1.207963 -0.568490 11 1 0 0.794154 -1.098811 -1.653775 12 1 0 1.798251 -1.144594 -0.163819 13 1 0 0.402301 -2.217601 -0.339538 14 17 0 1.139101 2.044804 -0.698464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482943 0.000000 3 H 2.150412 1.090813 0.000000 4 H 2.150187 1.090799 1.797403 0.000000 5 H 2.075459 1.104590 1.769841 1.769865 0.000000 6 C 1.482997 2.552453 3.472411 2.733559 2.917689 7 H 2.150215 3.471485 4.256529 3.700419 3.912058 8 H 2.075717 2.921825 3.914267 3.194309 2.861955 9 H 2.150586 2.731884 3.702264 2.459584 3.184322 10 C 1.483039 2.552322 2.731838 3.471542 2.920419 11 H 2.150468 3.472226 3.701803 4.256580 3.913211 12 H 2.150352 2.733328 2.459400 3.700641 3.192218 13 H 2.075818 2.917942 3.185024 3.912241 2.860755 14 Cl 2.756000 3.273510 3.303877 3.297999 4.339743 6 7 8 9 10 6 C 0.000000 7 H 1.090788 0.000000 8 H 1.104486 1.769044 0.000000 9 H 1.090780 1.797445 1.769974 0.000000 10 C 2.552015 2.733117 2.916506 3.472340 0.000000 11 H 2.731501 2.459124 3.183174 3.702087 1.090782 12 H 3.471430 3.700400 3.911152 4.257103 1.090786 13 H 2.920382 3.192617 2.859465 3.913119 1.104539 14 Cl 3.272665 3.296937 4.339020 3.303114 3.274318 11 12 13 14 11 H 0.000000 12 H 1.797297 0.000000 13 H 1.769875 1.769434 0.000000 14 Cl 3.303623 3.300391 4.340484 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): 4.4320018 2.0662570 2.0660692 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 217.9888125433 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.146220 -0.262153 0.089846 2 C 2 1.9255 1.100 -0.018850 -0.033971 1.549582 3 H 3 1.4430 1.100 1.020751 -0.018117 1.879510 4 H 4 1.4430 1.100 -0.546086 0.862609 1.878231 5 H 5 1.4430 1.100 -0.506080 -0.900131 2.031757 6 C 6 1.9255 1.100 -1.441113 0.035823 -0.568746 7 H 7 1.4430 1.100 -1.350034 0.105245 -1.653506 8 H 8 1.4430 1.100 -2.095580 -0.825814 -0.347057 9 H 9 1.4430 1.100 -1.921586 0.925606 -0.159804 10 C 10 1.9255 1.100 0.787290 -1.207963 -0.568490 11 H 11 1.4430 1.100 0.794154 -1.098811 -1.653775 12 H 12 1.4430 1.100 1.798251 -1.144594 -0.163819 13 H 13 1.4430 1.100 0.402301 -2.217601 -0.339538 14 Cl 14 1.9735 1.100 1.139101 2.044804 -0.698464 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.001922 -0.003497 0.001105 Rot= 1.000000 0.000048 -0.000028 -0.000000 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= 4170123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1153. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 688 253. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1153. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 712 235. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -618.031273933 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.007645535 0.013726118 -0.004686761 2 6 -0.000011518 -0.000005345 -0.000001181 3 1 -0.000007953 -0.000008387 0.000007595 4 1 -0.000006233 -0.000005892 0.000004430 5 1 -0.000010349 -0.000007986 -0.000004257 6 6 0.000005466 -0.000000665 -0.000008820 7 1 0.000009911 0.000012362 -0.000005039 8 1 0.000000293 0.000009707 -0.000010012 9 1 0.000003972 0.000006965 -0.000004778 10 6 0.000009599 0.000004144 0.000008437 11 1 0.000007150 0.000006037 0.000000205 12 1 0.000000123 -0.000004800 0.000004163 13 1 -0.000005998 0.000000957 -0.000011076 14 17 -0.007639996 -0.013733214 0.004707094 ------------------------------------------------------------------- Cartesian Forces: Max 0.013733214 RMS 0.003578891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016405092 RMS 0.002050637 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= -1.07D-05 DEPred=-1.06D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 5.0454D-01 8.9363D-02 Trust test= 1.00D+00 RLast= 2.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.00418 0.00420 0.02174 0.04934 Eigenvalues --- 0.05190 0.05201 0.06131 0.06137 0.06139 Eigenvalues --- 0.08337 0.08359 0.15559 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16701 0.23287 0.23357 0.29422 0.29765 Eigenvalues --- 0.29789 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35418 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.66924418D-03 Quartic linear search produced a step of 0.00611. Iteration 1 RMS(Cart)= 0.00019295 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 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 2.80236 -0.00000 -0.00001 0.00001 -0.00000 2.80235 R2 2.80246 0.00000 -0.00001 0.00001 0.00000 2.80246 R3 2.80254 0.00000 -0.00001 0.00001 0.00001 2.80254 R4 5.20809 -0.01641 0.00000 0.00000 0.00000 5.20809 R5 2.06134 0.00000 -0.00000 0.00000 0.00000 2.06134 R6 2.06131 0.00000 -0.00000 0.00000 0.00000 2.06131 R7 2.08737 -0.00000 0.00000 0.00000 0.00000 2.08738 R8 2.06129 0.00000 -0.00000 0.00000 -0.00000 2.06129 R9 2.08718 -0.00000 0.00000 -0.00000 -0.00000 2.08717 R10 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R11 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R12 2.06129 -0.00000 -0.00000 -0.00000 -0.00000 2.06129 R13 2.08728 -0.00000 0.00000 -0.00000 0.00000 2.08728 A1 2.07285 -0.00000 0.00001 -0.00001 0.00000 2.07285 A2 2.07263 0.00000 0.00001 0.00002 0.00003 2.07266 A3 1.68374 0.00000 -0.00002 0.00002 -0.00001 1.68373 A4 2.07216 -0.00000 0.00001 -0.00001 -0.00000 2.07216 A5 1.68303 0.00000 -0.00002 0.00001 -0.00002 1.68302 A6 1.68435 -0.00000 -0.00002 -0.00003 -0.00006 1.68429 A7 1.96256 -0.00000 0.00000 -0.00001 -0.00001 1.96255 A8 1.96225 0.00000 0.00000 0.00001 0.00001 1.96227 A9 1.84538 0.00000 -0.00001 0.00002 0.00001 1.84539 A10 1.93647 -0.00000 0.00001 -0.00001 -0.00000 1.93647 A11 1.87523 -0.00000 -0.00000 -0.00001 -0.00001 1.87522 A12 1.87528 -0.00000 -0.00000 0.00000 -0.00000 1.87528 A13 1.96224 0.00000 0.00000 0.00001 0.00001 1.96225 A14 1.84576 0.00000 -0.00001 0.00002 0.00001 1.84577 A15 1.96278 -0.00000 0.00000 -0.00002 -0.00001 1.96277 A16 1.87416 0.00000 -0.00000 0.00002 0.00002 1.87418 A17 1.93660 -0.00000 0.00001 -0.00001 -0.00000 1.93660 A18 1.87560 -0.00000 -0.00000 -0.00002 -0.00002 1.87558 A19 1.96256 -0.00000 0.00000 -0.00004 -0.00003 1.96252 A20 1.96238 0.00001 0.00000 0.00004 0.00004 1.96243 A21 1.84579 -0.00000 -0.00001 0.00001 0.00000 1.84579 A22 1.93636 -0.00000 0.00001 -0.00000 0.00000 1.93636 A23 1.87539 -0.00000 -0.00000 -0.00004 -0.00004 1.87534 A24 1.87470 0.00000 -0.00000 0.00003 0.00003 1.87473 D1 -2.86698 0.00000 0.00004 0.00018 0.00021 -2.86676 D2 -0.66627 0.00000 0.00005 0.00016 0.00021 -0.66605 D3 1.37492 0.00000 0.00004 0.00018 0.00022 1.37515 D4 0.66015 -0.00000 -0.00004 0.00017 0.00013 0.66028 D5 2.86086 -0.00000 -0.00003 0.00016 0.00013 2.86099 D6 -1.38113 -0.00000 -0.00004 0.00017 0.00014 -1.38100 D7 -1.10415 0.00000 -0.00000 0.00019 0.00019 -1.10396 D8 1.09656 0.00000 0.00001 0.00018 0.00019 1.09675 D9 3.13775 0.00000 0.00000 0.00020 0.00020 3.13795 D10 2.85987 -0.00000 -0.00003 0.00017 0.00014 2.86001 D11 -1.38325 0.00000 -0.00004 0.00021 0.00017 -1.38308 D12 0.65883 0.00000 -0.00004 0.00019 0.00014 0.65897 D13 -0.66715 0.00000 0.00005 0.00018 0.00023 -0.66692 D14 1.37291 0.00000 0.00004 0.00022 0.00026 1.37317 D15 -2.86820 0.00000 0.00004 0.00020 0.00024 -2.86796 D16 1.09664 -0.00000 0.00001 0.00014 0.00015 1.09679 D17 3.13670 0.00000 0.00000 0.00019 0.00019 3.13688 D18 -1.10441 -0.00000 -0.00000 0.00016 0.00016 -1.10425 D19 -2.86637 0.00000 0.00005 0.00034 0.00039 -2.86598 D20 -0.66571 0.00000 0.00006 0.00034 0.00040 -0.66531 D21 1.37510 0.00000 0.00005 0.00040 0.00045 1.37555 D22 0.66061 -0.00000 -0.00003 0.00033 0.00030 0.66091 D23 2.86127 -0.00000 -0.00002 0.00033 0.00031 2.86158 D24 -1.38111 0.00000 -0.00003 0.00040 0.00037 -1.38074 D25 -1.10242 0.00000 0.00001 0.00035 0.00035 -1.10207 D26 1.09824 0.00000 0.00002 0.00034 0.00036 1.09860 D27 3.13905 0.00000 0.00001 0.00041 0.00042 3.13947 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-4.649816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4829 -DE/DX = 0.0 ! ! R2 R(1,6) 1.483 -DE/DX = 0.0 ! ! R3 R(1,10) 1.483 -DE/DX = 0.0 ! ! R4 R(1,14) 2.756 -DE/DX = -0.0164 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1046 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1045 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7654 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.7527 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.471 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.726 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.4306 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.5059 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4465 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4289 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7324 -DE/DX = 0.0 ! ! A10 A(3,2,4) 110.9517 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4428 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4458 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.428 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.754 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.459 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.3816 -DE/DX = 0.0 ! ! A17 A(7,6,9) 110.9589 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4642 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4462 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4363 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.7561 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9452 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.4517 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.4124 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -164.2656 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -38.1742 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 78.7773 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.824 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.9155 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.1331 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2631 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.8283 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.7798 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.8586 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.2546 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 37.748 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -38.2251 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 78.6617 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -164.3357 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.8326 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7194 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.278 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -164.2307 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -38.1423 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 78.7873 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.8502 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.9386 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.1318 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1638 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.9246 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.8542 -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 -0.147164 -0.263860 0.090443 2 6 0 -0.019785 -0.035622 1.550169 3 1 0 1.019828 -0.019570 1.880050 4 1 0 -0.547173 0.860865 1.878829 5 1 0 -0.506824 -0.901865 2.032390 6 6 0 -1.442051 0.034118 -0.568160 7 1 0 -1.351008 0.103360 -1.652934 8 1 0 -2.096604 -0.827404 -0.346291 9 1 0 -1.922423 0.924014 -0.159341 10 6 0 0.786377 -1.209628 -0.567916 11 1 0 0.793453 -1.100202 -1.653173 12 1 0 1.797270 -1.146507 -0.163043 13 1 0 0.401185 -2.219274 -0.339336 14 17 0 1.151218 2.066505 -0.705958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482942 0.000000 3 H 2.150405 1.090814 0.000000 4 H 2.150195 1.090800 1.797404 0.000000 5 H 2.075467 1.104591 1.769836 1.769866 0.000000 6 C 1.482997 2.552454 3.472386 2.733509 2.917803 7 H 2.150222 3.471504 4.256519 3.700448 3.912127 8 H 2.075725 2.921756 3.914249 3.194080 2.862004 9 H 2.150577 2.731914 3.702203 2.459560 3.184562 10 C 1.483041 2.552345 2.731900 3.471578 2.920390 11 H 2.150448 3.472188 3.701713 4.256536 3.913239 12 H 2.150383 2.733285 2.459396 3.700702 3.191963 13 H 2.075822 2.918181 3.185450 3.912402 2.860967 14 Cl 2.784000 3.298529 3.325118 3.319521 4.365647 6 7 8 9 10 6 C 0.000000 7 H 1.090788 0.000000 8 H 1.104485 1.769055 0.000000 9 H 1.090781 1.797445 1.769959 0.000000 10 C 2.552018 2.733059 2.916640 3.472312 0.000000 11 H 2.731559 2.459120 3.183519 3.702022 1.090783 12 H 3.471484 3.700486 3.911223 4.257133 1.090785 13 H 2.920215 3.192232 2.859423 3.913030 1.104539 14 Cl 3.297671 3.318409 4.364908 3.324356 3.299275 11 12 13 14 11 H 0.000000 12 H 1.797299 0.000000 13 H 1.769849 1.769453 0.000000 14 Cl 3.324643 3.321985 4.366333 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): 4.4319680 2.0367987 2.0366145 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 217.2748406275 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.147164 -0.263860 0.090443 2 C 2 1.9255 1.100 -0.019785 -0.035622 1.550169 3 H 3 1.4430 1.100 1.019828 -0.019570 1.880050 4 H 4 1.4430 1.100 -0.547173 0.860865 1.878829 5 H 5 1.4430 1.100 -0.506824 -0.901865 2.032390 6 C 6 1.9255 1.100 -1.442051 0.034118 -0.568160 7 H 7 1.4430 1.100 -1.351008 0.103360 -1.652934 8 H 8 1.4430 1.100 -2.096604 -0.827404 -0.346291 9 H 9 1.4430 1.100 -1.922423 0.924014 -0.159341 10 C 10 1.9255 1.100 0.786377 -1.209628 -0.567916 11 H 11 1.4430 1.100 0.793453 -1.100202 -1.653173 12 H 12 1.4430 1.100 1.797270 -1.146507 -0.163043 13 H 13 1.4430 1.100 0.401185 -2.219274 -0.339336 14 Cl 14 1.9735 1.100 1.151218 2.066505 -0.705958 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.99D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006623 0.011857 -0.004071 Rot= 1.000000 0.000009 -0.000003 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= 4219788. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1169. Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-15 for 879 653. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1169. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 714 235. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -618.030408701 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 0.006654248 0.011951592 -0.004077708 2 6 0.000303791 0.000554507 -0.000446575 3 1 0.000010342 -0.000046666 0.000033439 4 1 -0.000048097 -0.000006577 0.000027869 5 1 -0.000029448 -0.000041983 -0.000104147 6 6 0.000549704 0.000550016 -0.000098338 7 1 -0.000008722 -0.000032811 -0.000031315 8 1 0.000084843 -0.000029469 0.000038029 9 1 -0.000036804 0.000004369 0.000026405 10 6 0.000178386 0.000764299 -0.000093986 11 1 -0.000010583 -0.000016388 -0.000028599 12 1 0.000018907 -0.000049934 0.000041119 13 1 -0.000079373 0.000051071 0.000044561 14 17 -0.007587193 -0.013652025 0.004669246 ------------------------------------------------------------------- Cartesian Forces: Max 0.013652025 RMS 0.003350128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016301680 RMS 0.002041457 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 --- 0.00367 0.00418 0.00420 0.02174 0.04934 Eigenvalues --- 0.05190 0.05201 0.06131 0.06137 0.06139 Eigenvalues --- 0.08337 0.08359 0.15559 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16701 0.23288 0.23358 0.29422 0.29765 Eigenvalues --- 0.29789 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35418 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01395160D-05 EMin= 3.66924269D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268104 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00001118 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000577 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 2.80235 -0.00039 0.00000 -0.00155 -0.00155 2.80080 R2 2.80246 -0.00039 0.00000 -0.00153 -0.00153 2.80093 R3 2.80254 -0.00039 0.00000 -0.00154 -0.00154 2.80100 R4 5.26100 -0.01630 0.00000 0.00000 0.00000 5.26100 R5 2.06134 0.00003 0.00000 -0.00004 -0.00004 2.06130 R6 2.06131 0.00003 0.00000 -0.00004 -0.00004 2.06128 R7 2.08738 -0.00001 0.00000 0.00032 0.00032 2.08769 R8 2.06129 0.00002 0.00000 -0.00004 -0.00004 2.06125 R9 2.08717 -0.00001 0.00000 0.00031 0.00031 2.08748 R10 2.06128 0.00003 0.00000 -0.00004 -0.00004 2.06124 R11 2.06128 0.00003 0.00000 -0.00003 -0.00003 2.06125 R12 2.06129 0.00003 0.00000 -0.00004 -0.00004 2.06125 R13 2.08728 -0.00001 0.00000 0.00032 0.00032 2.08760 A1 2.07285 0.00003 0.00000 0.00149 0.00147 2.07431 A2 2.07266 0.00004 0.00000 0.00154 0.00152 2.07417 A3 1.68373 -0.00008 0.00000 -0.00375 -0.00374 1.67999 A4 2.07216 0.00003 0.00000 0.00139 0.00137 2.07353 A5 1.68302 -0.00008 0.00000 -0.00378 -0.00377 1.67924 A6 1.68429 -0.00010 0.00000 -0.00404 -0.00404 1.68025 A7 1.96255 0.00005 0.00000 0.00035 0.00035 1.96290 A8 1.96227 0.00004 0.00000 0.00040 0.00040 1.96266 A9 1.84539 -0.00018 0.00000 -0.00091 -0.00091 1.84448 A10 1.93647 0.00000 0.00000 0.00094 0.00094 1.93741 A11 1.87522 0.00004 0.00000 -0.00053 -0.00053 1.87469 A12 1.87528 0.00004 0.00000 -0.00044 -0.00044 1.87485 A13 1.96225 0.00004 0.00000 0.00037 0.00037 1.96262 A14 1.84577 -0.00018 0.00000 -0.00088 -0.00088 1.84489 A15 1.96277 0.00004 0.00000 0.00036 0.00036 1.96313 A16 1.87418 0.00004 0.00000 -0.00052 -0.00052 1.87366 A17 1.93660 0.00000 0.00000 0.00096 0.00096 1.93756 A18 1.87558 0.00004 0.00000 -0.00049 -0.00049 1.87509 A19 1.96252 0.00003 0.00000 0.00022 0.00022 1.96274 A20 1.96243 0.00005 0.00000 0.00047 0.00047 1.96289 A21 1.84579 -0.00017 0.00000 -0.00083 -0.00083 1.84497 A22 1.93636 0.00000 0.00000 0.00092 0.00092 1.93728 A23 1.87534 0.00005 0.00000 -0.00055 -0.00055 1.87479 A24 1.87473 0.00004 0.00000 -0.00041 -0.00041 1.87432 D1 -2.86676 0.00010 0.00000 0.00598 0.00598 -2.86078 D2 -0.66605 0.00017 0.00000 0.00785 0.00786 -0.65820 D3 1.37515 0.00014 0.00000 0.00699 0.00699 1.38214 D4 0.66028 -0.00018 0.00000 -0.00679 -0.00679 0.65348 D5 2.86099 -0.00011 0.00000 -0.00492 -0.00492 2.85607 D6 -1.38100 -0.00014 0.00000 -0.00578 -0.00579 -1.38678 D7 -1.10396 -0.00003 0.00000 -0.00026 -0.00026 -1.10422 D8 1.09675 0.00004 0.00000 0.00162 0.00162 1.09837 D9 3.13795 0.00001 0.00000 0.00075 0.00075 3.13870 D10 2.86001 -0.00010 0.00000 -0.00485 -0.00485 2.85516 D11 -1.38308 -0.00014 0.00000 -0.00581 -0.00581 -1.38889 D12 0.65897 -0.00017 0.00000 -0.00674 -0.00674 0.65223 D13 -0.66692 0.00018 0.00000 0.00796 0.00796 -0.65897 D14 1.37317 0.00014 0.00000 0.00700 0.00700 1.38017 D15 -2.86796 0.00011 0.00000 0.00606 0.00606 -2.86190 D16 1.09679 0.00003 0.00000 0.00137 0.00137 1.09816 D17 3.13688 -0.00001 0.00000 0.00041 0.00041 3.13730 D18 -1.10425 -0.00004 0.00000 -0.00052 -0.00052 -1.10477 D19 -2.86598 0.00011 0.00000 0.00763 0.00763 -2.85835 D20 -0.66531 0.00018 0.00000 0.00944 0.00944 -0.65587 D21 1.37555 0.00014 0.00000 0.00868 0.00869 1.38424 D22 0.66091 -0.00017 0.00000 -0.00516 -0.00516 0.65575 D23 2.86158 -0.00010 0.00000 -0.00335 -0.00335 2.85823 D24 -1.38074 -0.00013 0.00000 -0.00410 -0.00410 -1.38485 D25 -1.10207 -0.00003 0.00000 0.00127 0.00127 -1.10080 D26 1.09860 0.00004 0.00000 0.00307 0.00307 1.10168 D27 3.13947 0.00001 0.00000 0.00232 0.00232 -3.14140 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008873 0.001800 NO RMS Displacement 0.002681 0.001200 NO Predicted change in Energy=-1.007839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149670 -0.268338 0.092073 2 6 0 -0.019555 -0.035166 1.549942 3 1 0 1.020545 -0.018211 1.878164 4 1 0 -0.547484 0.861505 1.877161 5 1 0 -0.505296 -0.900615 2.035276 6 6 0 -1.441792 0.034196 -0.568061 7 1 0 -1.349359 0.102913 -1.652728 8 1 0 -2.098956 -0.825811 -0.347225 9 1 0 -1.920581 0.924854 -0.159098 10 6 0 0.786447 -1.209141 -0.567905 11 1 0 0.794229 -1.096755 -1.652837 12 1 0 1.796569 -1.146063 -0.161161 13 1 0 0.402466 -2.220246 -0.342947 14 17 0 1.148735 2.061810 -0.704926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482121 0.000000 3 H 2.149904 1.090791 0.000000 4 H 2.149731 1.090781 1.797948 0.000000 5 H 2.074194 1.104760 1.769609 1.769703 0.000000 6 C 1.482189 2.552157 3.471292 2.731911 2.920318 7 H 2.149747 3.470524 4.254211 3.698457 3.914190 8 H 2.074482 2.923742 3.916103 3.194056 2.867343 9 H 2.150098 2.730633 3.700004 2.456778 3.186007 10 C 1.482227 2.552084 2.730636 3.470634 2.922386 11 H 2.149867 3.470880 3.698979 4.253924 3.915280 12 H 2.149971 2.731350 2.456239 3.698604 3.191107 13 H 2.074617 2.921592 3.188152 3.915159 2.867298 14 Cl 2.784000 3.293424 3.318926 3.314373 4.361249 6 7 8 9 10 6 C 0.000000 7 H 1.090765 0.000000 8 H 1.104646 1.768830 0.000000 9 H 1.090762 1.798002 1.769756 0.000000 10 C 2.551654 2.731299 2.919108 3.471176 0.000000 11 H 2.730491 2.456456 3.185680 3.699778 1.090765 12 H 3.470672 3.698862 3.913093 4.255103 1.090764 13 H 2.921381 3.190844 2.863840 3.914332 1.104708 14 Cl 3.292535 3.313017 4.360482 3.318328 3.293805 11 12 13 14 11 H 0.000000 12 H 1.797836 0.000000 13 H 1.769611 1.769305 0.000000 14 Cl 3.316736 3.317501 4.361645 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): 4.4327423 2.0419247 2.0417005 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 217.4157681480 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.149670 -0.268338 0.092073 2 C 2 1.9255 1.100 -0.019555 -0.035166 1.549942 3 H 3 1.4430 1.100 1.020545 -0.018211 1.878164 4 H 4 1.4430 1.100 -0.547484 0.861505 1.877161 5 H 5 1.4430 1.100 -0.505296 -0.900615 2.035276 6 C 6 1.9255 1.100 -1.441792 0.034196 -0.568061 7 H 7 1.4430 1.100 -1.349359 0.102913 -1.652728 8 H 8 1.4430 1.100 -2.098956 -0.825811 -0.347225 9 H 9 1.4430 1.100 -1.920581 0.924854 -0.159098 10 C 10 1.9255 1.100 0.786447 -1.209141 -0.567905 11 H 11 1.4430 1.100 0.794229 -1.096755 -1.652837 12 H 12 1.4430 1.100 1.796569 -1.146063 -0.161161 13 H 13 1.4430 1.100 0.402466 -2.220246 -0.342947 14 Cl 14 1.9735 1.100 1.148735 2.061810 -0.704926 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001861 -0.003451 0.001045 Rot= 1.000000 0.000064 -0.000032 0.000006 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= 4205568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1170. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 831 112. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1170. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 689 253. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -618.030418820 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.007422670 0.013328095 -0.004553599 2 6 -0.000011715 -0.000005325 -0.000000849 3 1 -0.000007117 -0.000008408 0.000006852 4 1 -0.000005199 -0.000004797 0.000003202 5 1 -0.000009704 -0.000007436 -0.000003759 6 6 0.000003944 -0.000001234 -0.000009210 7 1 0.000009494 0.000010968 -0.000003779 8 1 -0.000000184 0.000010112 -0.000009337 9 1 0.000004562 0.000007524 -0.000004529 10 6 0.000008745 0.000000887 0.000008461 11 1 0.000006816 0.000005896 -0.000000333 12 1 -0.000000975 -0.000004868 0.000004550 13 1 -0.000005896 0.000000826 -0.000009790 14 17 -0.007415442 -0.013332242 0.004572119 ------------------------------------------------------------------- Cartesian Forces: Max 0.013332242 RMS 0.003474782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015926121 RMS 0.001990766 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= -1.01D-05 DEPred=-1.01D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 5.0454D-01 8.8329D-02 Trust test= 1.00D+00 RLast= 2.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00418 0.00420 0.02166 0.04935 Eigenvalues --- 0.05183 0.05194 0.06137 0.06143 0.06145 Eigenvalues --- 0.08353 0.08377 0.15552 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16706 0.23384 0.23455 0.29430 0.29765 Eigenvalues --- 0.29791 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.65621782D-03 Quartic linear search produced a step of 0.00540. Iteration 1 RMS(Cart)= 0.00020285 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 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 2.80080 -0.00000 -0.00001 0.00000 -0.00000 2.80080 R2 2.80093 0.00000 -0.00001 0.00001 0.00000 2.80093 R3 2.80100 0.00000 -0.00001 0.00001 0.00001 2.80101 R4 5.26100 -0.01593 0.00000 0.00000 0.00000 5.26100 R5 2.06130 0.00000 -0.00000 0.00000 0.00000 2.06130 R6 2.06128 0.00000 -0.00000 0.00000 0.00000 2.06128 R7 2.08769 0.00000 0.00000 0.00000 0.00000 2.08770 R8 2.06125 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R9 2.08748 -0.00000 0.00000 -0.00000 -0.00000 2.08748 R10 2.06124 0.00000 -0.00000 0.00000 0.00000 2.06124 R11 2.06125 0.00000 -0.00000 0.00000 0.00000 2.06125 R12 2.06125 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R13 2.08760 -0.00000 0.00000 -0.00000 -0.00000 2.08760 A1 2.07431 -0.00000 0.00001 -0.00001 0.00000 2.07432 A2 2.07417 0.00000 0.00001 0.00001 0.00002 2.07420 A3 1.67999 0.00000 -0.00002 0.00002 0.00000 1.67999 A4 2.07353 0.00000 0.00001 -0.00000 0.00000 2.07353 A5 1.67924 0.00000 -0.00002 0.00002 -0.00000 1.67924 A6 1.68025 -0.00000 -0.00002 -0.00005 -0.00007 1.68018 A7 1.96290 -0.00000 0.00000 -0.00001 -0.00001 1.96289 A8 1.96266 0.00000 0.00000 0.00001 0.00001 1.96267 A9 1.84448 0.00000 -0.00000 0.00001 0.00001 1.84449 A10 1.93741 -0.00000 0.00001 -0.00000 0.00000 1.93741 A11 1.87469 -0.00000 -0.00000 -0.00001 -0.00001 1.87467 A12 1.87485 0.00000 -0.00000 0.00001 0.00001 1.87485 A13 1.96262 0.00000 0.00000 0.00001 0.00001 1.96262 A14 1.84489 0.00000 -0.00000 0.00002 0.00001 1.84490 A15 1.96313 -0.00000 0.00000 -0.00002 -0.00002 1.96311 A16 1.87366 0.00000 -0.00000 0.00002 0.00002 1.87368 A17 1.93756 -0.00000 0.00001 -0.00000 0.00000 1.93756 A18 1.87509 -0.00000 -0.00000 -0.00002 -0.00002 1.87507 A19 1.96274 -0.00000 0.00000 -0.00004 -0.00003 1.96271 A20 1.96289 0.00000 0.00000 0.00002 0.00003 1.96292 A21 1.84497 0.00000 -0.00000 0.00001 0.00001 1.84498 A22 1.93728 -0.00000 0.00000 -0.00000 0.00000 1.93729 A23 1.87479 -0.00000 -0.00000 -0.00003 -0.00003 1.87476 A24 1.87432 0.00000 -0.00000 0.00003 0.00003 1.87435 D1 -2.86078 0.00000 0.00003 0.00016 0.00019 -2.86059 D2 -0.65820 -0.00000 0.00004 0.00015 0.00019 -0.65800 D3 1.38214 0.00000 0.00004 0.00017 0.00021 1.38234 D4 0.65348 -0.00000 -0.00004 0.00015 0.00012 0.65360 D5 2.85607 -0.00000 -0.00003 0.00014 0.00012 2.85619 D6 -1.38678 -0.00000 -0.00003 0.00016 0.00013 -1.38665 D7 -1.10422 0.00000 -0.00000 0.00019 0.00019 -1.10403 D8 1.09837 0.00000 0.00001 0.00018 0.00019 1.09856 D9 3.13870 0.00000 0.00000 0.00020 0.00021 3.13891 D10 2.85516 -0.00000 -0.00003 0.00021 0.00018 2.85534 D11 -1.38889 0.00000 -0.00003 0.00024 0.00021 -1.38868 D12 0.65223 0.00000 -0.00004 0.00022 0.00019 0.65242 D13 -0.65897 0.00000 0.00004 0.00022 0.00026 -0.65870 D14 1.38017 0.00000 0.00004 0.00025 0.00029 1.38046 D15 -2.86190 0.00000 0.00003 0.00023 0.00027 -2.86163 D16 1.09816 -0.00000 0.00001 0.00017 0.00018 1.09834 D17 3.13730 -0.00000 0.00000 0.00021 0.00021 3.13751 D18 -1.10477 -0.00000 -0.00000 0.00019 0.00018 -1.10458 D19 -2.85835 0.00000 0.00004 0.00037 0.00041 -2.85794 D20 -0.65587 0.00000 0.00005 0.00035 0.00040 -0.65547 D21 1.38424 0.00000 0.00005 0.00041 0.00046 1.38470 D22 0.65575 0.00000 -0.00003 0.00036 0.00033 0.65608 D23 2.85823 -0.00000 -0.00002 0.00035 0.00033 2.85855 D24 -1.38485 0.00000 -0.00002 0.00040 0.00038 -1.38447 D25 -1.10080 0.00000 0.00001 0.00037 0.00037 -1.10042 D26 1.10168 0.00000 0.00002 0.00035 0.00037 1.10205 D27 -3.14140 0.00000 0.00001 0.00041 0.00043 -3.14097 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-4.898954D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4821 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4822 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4822 -DE/DX = 0.0 ! ! R4 R(1,14) 2.784 -DE/DX = -0.0159 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1048 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1046 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.8495 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.8415 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.2562 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.8043 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.2136 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.2711 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.466 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4524 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.6809 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.0054 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.4117 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.4207 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4497 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7044 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4788 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.353 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.0138 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4349 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4569 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4654 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.7088 -DE/DX = 0.0 ! ! A22 A(11,10,12) 110.9982 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.4175 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3905 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.9108 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -37.7119 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 79.1906 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.4419 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.6409 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.4567 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.267 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.932 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.8344 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.5887 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.5775 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 37.3701 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -37.756 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.0778 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.9747 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.9201 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7539 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.2985 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -163.7712 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -37.5788 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 79.311 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.5718 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.7642 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.346 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.071 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.1215 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9887 -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 -0.150617 -0.270039 0.092668 2 6 0 -0.020492 -0.036823 1.550527 3 1 0 1.019621 -0.019682 1.878700 4 1 0 -0.548566 0.859759 1.877760 5 1 0 -0.506048 -0.902356 2.035900 6 6 0 -1.442738 0.032490 -0.567472 7 1 0 -1.350350 0.100992 -1.652155 8 1 0 -2.099993 -0.827391 -0.346426 9 1 0 -1.921412 0.923276 -0.158651 10 6 0 0.785535 -1.210799 -0.567331 11 1 0 0.793550 -1.098119 -1.652233 12 1 0 1.795581 -1.147963 -0.160365 13 1 0 0.401356 -2.221913 -0.342757 14 17 0 1.160870 2.083501 -0.712438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482118 0.000000 3 H 2.149894 1.090792 0.000000 4 H 2.149735 1.090781 1.797951 0.000000 5 H 2.074200 1.104762 1.769602 1.769708 0.000000 6 C 1.482190 2.552157 3.471267 2.731864 2.920423 7 H 2.149752 3.470545 4.254206 3.698498 3.914243 8 H 2.074491 2.923654 3.916066 3.193808 2.867360 9 H 2.150088 2.730673 3.699952 2.456768 3.186258 10 C 1.482230 2.552101 2.730681 3.470663 2.922351 11 H 2.149848 3.470834 3.698868 4.253871 3.915304 12 H 2.149991 2.731283 2.456199 3.698638 3.190831 13 H 2.074628 2.921831 3.188564 3.915323 2.867511 14 Cl 2.812000 3.318493 3.340258 3.335991 4.387176 6 7 8 9 10 6 C 0.000000 7 H 1.090763 0.000000 8 H 1.104645 1.768838 0.000000 9 H 1.090763 1.798004 1.769742 0.000000 10 C 2.551660 2.731235 2.919259 3.471146 0.000000 11 H 2.730562 2.456456 3.186067 3.699709 1.090767 12 H 3.470723 3.698947 3.913168 4.255123 1.090763 13 H 2.921218 3.190437 2.863818 3.914251 1.104708 14 Cl 3.317595 3.334612 4.386398 3.339650 3.318786 11 12 13 14 11 H 0.000000 12 H 1.797838 0.000000 13 H 1.769592 1.769322 0.000000 14 Cl 3.337790 3.339161 4.387495 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): 4.4327150 2.0129201 2.0127014 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 216.7105159793 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.150617 -0.270039 0.092668 2 C 2 1.9255 1.100 -0.020492 -0.036823 1.550527 3 H 3 1.4430 1.100 1.019621 -0.019682 1.878700 4 H 4 1.4430 1.100 -0.548566 0.859759 1.877760 5 H 5 1.4430 1.100 -0.506048 -0.902356 2.035900 6 C 6 1.9255 1.100 -1.442738 0.032490 -0.567472 7 H 7 1.4430 1.100 -1.350350 0.100992 -1.652155 8 H 8 1.4430 1.100 -2.099993 -0.827391 -0.346426 9 H 9 1.4430 1.100 -1.921412 0.923276 -0.158651 10 C 10 1.9255 1.100 0.785535 -1.210799 -0.567331 11 H 11 1.4430 1.100 0.793550 -1.098119 -1.652233 12 H 12 1.4430 1.100 1.795581 -1.147963 -0.160365 13 H 13 1.4430 1.100 0.401356 -2.221913 -0.342757 14 Cl 14 1.9735 1.100 1.160870 2.083501 -0.712438 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006628 0.011855 -0.004080 Rot= 1.000000 0.000010 -0.000003 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= 4226907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1186. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 777 354. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1186. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 691 253. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -618.029578610 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 0.006459922 0.011604824 -0.003963528 2 6 0.000293200 0.000538457 -0.000433514 3 1 0.000012456 -0.000045812 0.000031489 4 1 -0.000049587 -0.000008067 0.000029296 5 1 -0.000027751 -0.000039252 -0.000099162 6 6 0.000536246 0.000532418 -0.000096644 7 1 -0.000004698 -0.000026179 -0.000034937 8 1 0.000080517 -0.000026615 0.000037073 9 1 -0.000037906 0.000005629 0.000026610 10 6 0.000171532 0.000738983 -0.000084734 11 1 -0.000011185 -0.000018181 -0.000028963 12 1 0.000020986 -0.000043419 0.000037263 13 1 -0.000076809 0.000048762 0.000042058 14 17 -0.007366923 -0.013261549 0.004537695 ------------------------------------------------------------------- Cartesian Forces: Max 0.013261549 RMS 0.003253629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015834469 RMS 0.001982913 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 --- 0.00366 0.00418 0.00420 0.02166 0.04935 Eigenvalues --- 0.05183 0.05194 0.06137 0.06143 0.06145 Eigenvalues --- 0.08353 0.08377 0.15552 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16706 0.23384 0.23455 0.29430 0.29765 Eigenvalues --- 0.29791 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91886097D-05 EMin= 3.65621523D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00264838 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000554 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000554 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 2.80080 -0.00037 0.00000 -0.00149 -0.00149 2.79931 R2 2.80093 -0.00037 0.00000 -0.00147 -0.00147 2.79946 R3 2.80101 -0.00038 0.00000 -0.00148 -0.00148 2.79953 R4 5.31391 -0.01583 0.00000 0.00000 0.00000 5.31391 R5 2.06130 0.00003 0.00000 -0.00003 -0.00003 2.06127 R6 2.06128 0.00003 0.00000 -0.00003 -0.00003 2.06124 R7 2.08770 -0.00001 0.00000 0.00031 0.00031 2.08801 R8 2.06124 0.00003 0.00000 -0.00003 -0.00003 2.06121 R9 2.08748 -0.00001 0.00000 0.00029 0.00029 2.08777 R10 2.06124 0.00003 0.00000 -0.00002 -0.00002 2.06122 R11 2.06125 0.00003 0.00000 -0.00002 -0.00002 2.06123 R12 2.06124 0.00003 0.00000 -0.00003 -0.00003 2.06121 R13 2.08760 -0.00001 0.00000 0.00031 0.00031 2.08790 A1 2.07432 0.00003 0.00000 0.00143 0.00140 2.07572 A2 2.07420 0.00003 0.00000 0.00146 0.00143 2.07563 A3 1.67999 -0.00007 0.00000 -0.00361 -0.00361 1.67638 A4 2.07353 0.00003 0.00000 0.00132 0.00129 2.07482 A5 1.67924 -0.00008 0.00000 -0.00369 -0.00369 1.67556 A6 1.68018 -0.00010 0.00000 -0.00404 -0.00404 1.67614 A7 1.96289 0.00004 0.00000 0.00030 0.00030 1.96319 A8 1.96267 0.00005 0.00000 0.00041 0.00041 1.96309 A9 1.84449 -0.00017 0.00000 -0.00085 -0.00085 1.84364 A10 1.93741 0.00000 0.00000 0.00091 0.00091 1.93833 A11 1.87467 0.00004 0.00000 -0.00054 -0.00054 1.87414 A12 1.87485 0.00004 0.00000 -0.00044 -0.00044 1.87441 A13 1.96262 0.00004 0.00000 0.00034 0.00034 1.96297 A14 1.84490 -0.00017 0.00000 -0.00080 -0.00080 1.84410 A15 1.96311 0.00004 0.00000 0.00033 0.00033 1.96344 A16 1.87368 0.00004 0.00000 -0.00045 -0.00045 1.87323 A17 1.93756 0.00000 0.00000 0.00091 0.00091 1.93847 A18 1.87507 0.00004 0.00000 -0.00051 -0.00051 1.87456 A19 1.96271 0.00003 0.00000 0.00017 0.00017 1.96288 A20 1.96292 0.00005 0.00000 0.00046 0.00046 1.96338 A21 1.84498 -0.00017 0.00000 -0.00075 -0.00075 1.84422 A22 1.93729 0.00000 0.00000 0.00086 0.00086 1.93815 A23 1.87476 0.00004 0.00000 -0.00058 -0.00058 1.87418 A24 1.87435 0.00004 0.00000 -0.00034 -0.00034 1.87401 D1 -2.86059 0.00010 0.00000 0.00624 0.00624 -2.85436 D2 -0.65800 0.00017 0.00000 0.00806 0.00806 -0.64994 D3 1.38234 0.00013 0.00000 0.00723 0.00724 1.38958 D4 0.65360 -0.00018 0.00000 -0.00632 -0.00633 0.64727 D5 2.85619 -0.00010 0.00000 -0.00450 -0.00450 2.85169 D6 -1.38665 -0.00014 0.00000 -0.00533 -0.00533 -1.39198 D7 -1.10403 -0.00003 0.00000 0.00016 0.00016 -1.10387 D8 1.09856 0.00004 0.00000 0.00198 0.00198 1.10054 D9 3.13891 0.00001 0.00000 0.00115 0.00115 3.14006 D10 2.85534 -0.00010 0.00000 -0.00490 -0.00490 2.85044 D11 -1.38868 -0.00013 0.00000 -0.00575 -0.00575 -1.39443 D12 0.65242 -0.00017 0.00000 -0.00668 -0.00668 0.64573 D13 -0.65870 0.00018 0.00000 0.00768 0.00768 -0.65102 D14 1.38046 0.00014 0.00000 0.00683 0.00683 1.38729 D15 -2.86163 0.00011 0.00000 0.00590 0.00590 -2.85573 D16 1.09834 0.00003 0.00000 0.00113 0.00113 1.09948 D17 3.13751 -0.00001 0.00000 0.00028 0.00028 3.13779 D18 -1.10458 -0.00005 0.00000 -0.00065 -0.00065 -1.10523 D19 -2.85794 0.00010 0.00000 0.00740 0.00740 -2.85054 D20 -0.65547 0.00017 0.00000 0.00908 0.00908 -0.64639 D21 1.38470 0.00014 0.00000 0.00846 0.00846 1.39315 D22 0.65608 -0.00017 0.00000 -0.00518 -0.00518 0.65090 D23 2.85855 -0.00010 0.00000 -0.00350 -0.00350 2.85505 D24 -1.38447 -0.00013 0.00000 -0.00412 -0.00412 -1.38859 D25 -1.10042 -0.00003 0.00000 0.00116 0.00116 -1.09926 D26 1.10205 0.00004 0.00000 0.00285 0.00285 1.10490 D27 -3.14097 0.00001 0.00000 0.00222 0.00222 -3.13875 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008977 0.001800 NO RMS Displacement 0.002649 0.001200 NO Predicted change in Energy=-9.602213D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.153092 -0.274428 0.094286 2 6 0 -0.020311 -0.036392 1.550324 3 1 0 1.020302 -0.018052 1.876790 4 1 0 -0.549171 0.860191 1.876225 5 1 0 -0.504271 -0.901297 2.038773 6 6 0 -1.442475 0.032594 -0.567388 7 1 0 -1.348654 0.100709 -1.651956 8 1 0 -2.102341 -0.825768 -0.347449 9 1 0 -1.919596 0.924111 -0.158376 10 6 0 0.785571 -1.210345 -0.567275 11 1 0 0.794185 -1.094795 -1.651858 12 1 0 1.794902 -1.147455 -0.158593 13 1 0 0.402651 -2.222891 -0.346232 14 17 0 1.158600 2.078750 -0.711542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481330 0.000000 3 H 2.149396 1.090775 0.000000 4 H 2.149313 1.090764 1.798488 0.000000 5 H 2.072998 1.104925 1.769373 1.769541 0.000000 6 C 1.481413 2.551865 3.470136 2.730229 2.923090 7 H 2.149292 3.469566 4.251835 3.696491 3.916437 8 H 2.073325 2.925664 3.917977 3.193669 2.872906 9 H 2.149621 2.729378 3.697644 2.453925 3.187902 10 C 1.481449 2.551830 2.729489 3.469776 2.924156 11 H 2.149268 3.469522 3.696195 4.251346 3.917165 12 H 2.149605 2.729443 2.453231 3.696729 3.189860 13 H 2.073502 2.925166 3.191337 3.917993 2.873563 14 Cl 2.812000 3.313562 3.333942 3.331352 4.382927 6 7 8 9 10 6 C 0.000000 7 H 1.090747 0.000000 8 H 1.104800 1.768656 0.000000 9 H 1.090750 1.798540 1.769525 0.000000 10 C 2.551292 2.729527 2.921688 3.470018 0.000000 11 H 2.729419 2.453771 3.188059 3.697441 1.090755 12 H 3.469905 3.697295 3.915055 4.253102 1.090744 13 H 2.922433 3.189216 2.868264 3.915576 1.104870 14 Cl 3.312571 3.329166 4.382069 3.333838 3.313323 11 12 13 14 11 H 0.000000 12 H 1.798345 0.000000 13 H 1.769338 1.769218 0.000000 14 Cl 3.329922 3.334521 4.382810 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): 4.4334902 2.0178650 2.0176024 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 216.8472236358 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.153092 -0.274428 0.094286 2 C 2 1.9255 1.100 -0.020311 -0.036392 1.550324 3 H 3 1.4430 1.100 1.020302 -0.018052 1.876790 4 H 4 1.4430 1.100 -0.549171 0.860191 1.876225 5 H 5 1.4430 1.100 -0.504271 -0.901297 2.038773 6 C 6 1.9255 1.100 -1.442475 0.032594 -0.567388 7 H 7 1.4430 1.100 -1.348654 0.100709 -1.651956 8 H 8 1.4430 1.100 -2.102341 -0.825768 -0.347449 9 H 9 1.4430 1.100 -1.919596 0.924111 -0.158376 10 C 10 1.9255 1.100 0.785571 -1.210345 -0.567275 11 H 11 1.4430 1.100 0.794185 -1.094795 -1.651858 12 H 12 1.4430 1.100 1.794902 -1.147455 -0.158593 13 H 13 1.4430 1.100 0.402651 -2.222891 -0.346232 14 Cl 14 1.9735 1.100 1.158600 2.078750 -0.711542 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001785 -0.003440 0.000996 Rot= 1.000000 0.000080 -0.000029 0.000031 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= 4219788. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1174. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 667 507. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1174. Iteration 1 A^-1*A deviation from orthogonality is 5.78D-11 for 778 667. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -618.029588252 A.U. after 8 cycles NFock= 8 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 0.007211568 0.012952307 -0.004429080 2 6 -0.000011290 -0.000004466 0.000001079 3 1 -0.000007670 -0.000010553 0.000006675 4 1 -0.000004844 -0.000004440 0.000002118 5 1 -0.000008371 -0.000007436 -0.000003388 6 6 0.000004021 0.000004518 -0.000008737 7 1 0.000010026 0.000009649 -0.000003138 8 1 -0.000000377 0.000008745 -0.000011068 9 1 0.000004832 0.000007402 -0.000004284 10 6 0.000006535 -0.000001094 0.000002796 11 1 0.000007281 0.000005286 0.000000586 12 1 -0.000001875 -0.000004721 0.000006196 13 1 -0.000003880 0.000000480 -0.000006100 14 17 -0.007205956 -0.012955677 0.004446344 ------------------------------------------------------------------- Cartesian Forces: Max 0.012955677 RMS 0.003376856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015477239 RMS 0.001934656 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= -9.64D-06 DEPred=-9.60D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.89D-02 DXNew= 5.0454D-01 8.6709D-02 Trust test= 1.00D+00 RLast= 2.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00417 0.00420 0.02155 0.04936 Eigenvalues --- 0.05177 0.05188 0.06142 0.06149 0.06151 Eigenvalues --- 0.08368 0.08393 0.15547 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16714 0.23477 0.23549 0.29446 0.29766 Eigenvalues --- 0.29794 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.64866304D-03 Quartic linear search produced a step of 0.00528. Iteration 1 RMS(Cart)= 0.00012122 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 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 2.79931 0.00000 -0.00001 0.00001 -0.00000 2.79931 R2 2.79946 0.00000 -0.00001 0.00001 0.00000 2.79947 R3 2.79953 0.00000 -0.00001 0.00002 0.00001 2.79954 R4 5.31391 -0.01548 0.00000 0.00000 0.00000 5.31391 R5 2.06127 0.00000 -0.00000 0.00000 0.00000 2.06127 R6 2.06124 0.00000 -0.00000 -0.00000 -0.00000 2.06124 R7 2.08801 0.00000 0.00000 0.00000 0.00000 2.08801 R8 2.06121 -0.00000 -0.00000 -0.00001 -0.00001 2.06121 R9 2.08777 -0.00000 0.00000 -0.00000 0.00000 2.08777 R10 2.06122 0.00000 -0.00000 0.00000 0.00000 2.06122 R11 2.06123 0.00000 -0.00000 0.00000 0.00000 2.06123 R12 2.06121 -0.00000 -0.00000 -0.00000 -0.00000 2.06121 R13 2.08790 -0.00000 0.00000 -0.00000 -0.00000 2.08790 A1 2.07572 -0.00000 0.00001 0.00001 0.00001 2.07573 A2 2.07563 -0.00000 0.00001 -0.00001 0.00000 2.07563 A3 1.67638 0.00000 -0.00002 0.00004 0.00002 1.67641 A4 2.07482 0.00000 0.00001 0.00001 0.00001 2.07483 A5 1.67556 0.00000 -0.00002 0.00001 -0.00001 1.67555 A6 1.67614 -0.00001 -0.00002 -0.00007 -0.00009 1.67605 A7 1.96319 -0.00000 0.00000 -0.00002 -0.00002 1.96318 A8 1.96309 0.00000 0.00000 0.00001 0.00001 1.96310 A9 1.84364 0.00000 -0.00000 0.00001 0.00001 1.84365 A10 1.93833 0.00000 0.00000 0.00000 0.00001 1.93833 A11 1.87414 -0.00000 -0.00000 -0.00003 -0.00003 1.87411 A12 1.87441 0.00000 -0.00000 0.00002 0.00002 1.87443 A13 1.96297 -0.00000 0.00000 -0.00000 -0.00000 1.96297 A14 1.84410 0.00000 -0.00000 0.00002 0.00001 1.84411 A15 1.96344 -0.00000 0.00000 -0.00001 -0.00001 1.96343 A16 1.87323 0.00000 -0.00000 0.00000 0.00000 1.87323 A17 1.93847 0.00000 0.00000 0.00000 0.00001 1.93847 A18 1.87456 -0.00000 -0.00000 -0.00001 -0.00001 1.87455 A19 1.96288 -0.00000 0.00000 -0.00002 -0.00002 1.96286 A20 1.96338 -0.00000 0.00000 -0.00001 -0.00000 1.96337 A21 1.84422 0.00000 -0.00000 0.00002 0.00002 1.84424 A22 1.93815 -0.00000 0.00000 -0.00001 -0.00000 1.93815 A23 1.87418 -0.00000 -0.00000 -0.00000 -0.00000 1.87418 A24 1.87401 0.00000 -0.00000 0.00001 0.00001 1.87402 D1 -2.85436 -0.00000 0.00003 0.00012 0.00015 -2.85420 D2 -0.64994 -0.00000 0.00004 0.00012 0.00016 -0.64978 D3 1.38958 0.00000 0.00004 0.00015 0.00019 1.38977 D4 0.64727 -0.00000 -0.00003 0.00010 0.00007 0.64734 D5 2.85169 -0.00000 -0.00002 0.00010 0.00008 2.85176 D6 -1.39198 -0.00000 -0.00003 0.00013 0.00011 -1.39187 D7 -1.10387 0.00000 0.00000 0.00016 0.00016 -1.10371 D8 1.10054 0.00000 0.00001 0.00016 0.00017 1.10071 D9 3.14006 0.00000 0.00001 0.00019 0.00020 3.14026 D10 2.85044 0.00000 -0.00003 0.00010 0.00007 2.85051 D11 -1.39443 0.00000 -0.00003 0.00011 0.00008 -1.39435 D12 0.64573 0.00000 -0.00004 0.00011 0.00007 0.64580 D13 -0.65102 0.00000 0.00004 0.00011 0.00015 -0.65087 D14 1.38729 0.00000 0.00004 0.00012 0.00016 1.38745 D15 -2.85573 0.00000 0.00003 0.00012 0.00015 -2.85558 D16 1.09948 -0.00000 0.00001 0.00004 0.00005 1.09952 D17 3.13779 -0.00000 0.00000 0.00005 0.00006 3.13785 D18 -1.10523 -0.00000 -0.00000 0.00005 0.00005 -1.10518 D19 -2.85054 0.00000 0.00004 0.00021 0.00025 -2.85029 D20 -0.64639 0.00000 0.00005 0.00018 0.00023 -0.64616 D21 1.39315 0.00000 0.00004 0.00021 0.00025 1.39341 D22 0.65090 0.00000 -0.00003 0.00020 0.00017 0.65107 D23 2.85505 -0.00000 -0.00002 0.00017 0.00015 2.85520 D24 -1.38859 -0.00000 -0.00002 0.00019 0.00017 -1.38842 D25 -1.09926 0.00000 0.00001 0.00022 0.00023 -1.09903 D26 1.10490 0.00000 0.00002 0.00019 0.00021 1.10510 D27 -3.13875 0.00000 0.00001 0.00022 0.00023 -3.13852 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-2.567755D-09 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) 1.4814 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4814 -DE/DX = 0.0 ! ! R4 R(1,14) 2.812 -DE/DX = -0.0155 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1049 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1048 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0908 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0908 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.9299 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9248 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.0497 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.8785 -DE/DX = 0.0 ! ! A5 A(6,1,14) 96.0022 -DE/DX = 0.0 ! ! A6 A(10,1,14) 96.0358 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4826 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.4765 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.6328 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.0579 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.3802 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3959 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4698 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.659 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.4967 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.328 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.0659 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.4044 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4647 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.4932 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.6662 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0477 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.3826 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3728 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.5425 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -37.2391 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 79.617 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 37.0861 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.3896 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -79.7543 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2472 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.0563 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.9124 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.3182 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -79.895 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.9978 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -37.3008 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.486 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.6212 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.9953 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7821 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.3251 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -163.3241 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -37.0355 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 79.8218 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 37.2938 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.5825 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.5603 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9828 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.3059 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.8369 -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 -0.154055 -0.276124 0.094880 2 6 0 -0.021254 -0.038062 1.550911 3 1 0 1.019372 -0.019598 1.877327 4 1 0 -0.550215 0.858453 1.876836 5 1 0 -0.505058 -0.903039 2.039389 6 6 0 -1.443429 0.030916 -0.566807 7 1 0 -1.349613 0.098930 -1.651379 8 1 0 -2.103355 -0.827379 -0.346785 9 1 0 -1.920487 0.922498 -0.157861 10 6 0 0.784646 -1.212003 -0.566693 11 1 0 0.793403 -1.096281 -1.651258 12 1 0 1.793927 -1.149218 -0.157875 13 1 0 0.401649 -2.224566 -0.345863 14 17 0 1.170766 2.100406 -0.719093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481329 0.000000 3 H 2.149385 1.090776 0.000000 4 H 2.149320 1.090764 1.798493 0.000000 5 H 2.073004 1.104927 1.769356 1.769553 0.000000 6 C 1.481414 2.551875 3.470120 2.730209 2.923196 7 H 2.149290 3.469577 4.251812 3.696514 3.916502 8 H 2.073336 2.925648 3.917986 3.193551 2.872996 9 H 2.149617 2.729406 3.697608 2.453923 3.188092 10 C 1.481455 2.551834 2.729498 3.469795 2.924117 11 H 2.149262 3.469492 3.696108 4.251322 3.917170 12 H 2.149607 2.729377 2.453166 3.696727 3.189656 13 H 2.073521 2.925303 3.191558 3.918092 2.873670 14 Cl 2.840000 3.338694 3.355404 3.353069 4.408889 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 H 1.104800 1.768655 0.000000 9 H 1.090751 1.798543 1.769520 0.000000 10 C 2.551307 2.729497 2.921788 3.470012 0.000000 11 H 2.729473 2.453782 3.188285 3.697418 1.090757 12 H 3.469930 3.697333 3.915108 4.253102 1.090743 13 H 2.922384 3.189032 2.868306 3.915567 1.104869 14 Cl 3.337663 3.350728 4.407994 3.355339 3.338319 11 12 13 14 11 H 0.000000 12 H 1.798344 0.000000 13 H 1.769337 1.769223 0.000000 14 Cl 3.351140 3.356092 4.408654 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): 4.4334565 1.9893122 1.9890596 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 216.1505587006 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.154055 -0.276124 0.094880 2 C 2 1.9255 1.100 -0.021254 -0.038062 1.550911 3 H 3 1.4430 1.100 1.019372 -0.019598 1.877327 4 H 4 1.4430 1.100 -0.550215 0.858453 1.876836 5 H 5 1.4430 1.100 -0.505058 -0.903039 2.039389 6 C 6 1.9255 1.100 -1.443429 0.030916 -0.566807 7 H 7 1.4430 1.100 -1.349613 0.098930 -1.651379 8 H 8 1.4430 1.100 -2.103355 -0.827379 -0.346785 9 H 9 1.4430 1.100 -1.920487 0.922498 -0.157861 10 C 10 1.9255 1.100 0.784646 -1.212003 -0.566693 11 H 11 1.4430 1.100 0.793403 -1.096281 -1.651258 12 H 12 1.4430 1.100 1.793927 -1.149218 -0.157875 13 H 13 1.4430 1.100 0.401649 -2.224566 -0.345863 14 Cl 14 1.9735 1.100 1.170766 2.100406 -0.719093 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006630 0.011845 -0.004097 Rot= 1.000000 0.000014 -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= 4276908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1189. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 698 556. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1189. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-11 for 700 670. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -618.028771646 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 0.006279441 0.011282209 -0.003857704 2 6 0.000281166 0.000520239 -0.000420843 3 1 0.000015495 -0.000045002 0.000029088 4 1 -0.000051226 -0.000010194 0.000030114 5 1 -0.000026667 -0.000037094 -0.000094410 6 6 0.000525234 0.000520056 -0.000095003 7 1 0.000000904 -0.000018803 -0.000038527 8 1 0.000076843 -0.000025007 0.000034124 9 1 -0.000039938 0.000004330 0.000026952 10 6 0.000162465 0.000707921 -0.000076867 11 1 -0.000013971 -0.000022926 -0.000028435 12 1 0.000022403 -0.000037334 0.000034181 13 1 -0.000072816 0.000046520 0.000041201 14 17 -0.007159333 -0.012884913 0.004416129 ------------------------------------------------------------------- Cartesian Forces: Max 0.012884913 RMS 0.003162427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015387615 RMS 0.001926900 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 --- 0.00365 0.00417 0.00420 0.02155 0.04936 Eigenvalues --- 0.05177 0.05188 0.06142 0.06148 0.06151 Eigenvalues --- 0.08368 0.08393 0.15547 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16043 Eigenvalues --- 0.16714 0.23478 0.23549 0.29446 0.29766 Eigenvalues --- 0.29794 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.80453635D-05 EMin= 3.64866056D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00254038 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00000523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000523 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 2.79931 -0.00036 0.00000 -0.00143 -0.00143 2.79788 R2 2.79947 -0.00036 0.00000 -0.00141 -0.00141 2.79805 R3 2.79954 -0.00036 0.00000 -0.00140 -0.00140 2.79814 R4 5.36682 -0.01539 0.00000 0.00000 0.00000 5.36682 R5 2.06127 0.00003 0.00000 -0.00002 -0.00002 2.06125 R6 2.06124 0.00003 0.00000 -0.00003 -0.00003 2.06122 R7 2.08801 -0.00001 0.00000 0.00029 0.00029 2.08830 R8 2.06121 0.00003 0.00000 -0.00002 -0.00002 2.06119 R9 2.08777 -0.00001 0.00000 0.00028 0.00028 2.08805 R10 2.06122 0.00003 0.00000 -0.00002 -0.00002 2.06120 R11 2.06123 0.00003 0.00000 -0.00002 -0.00002 2.06122 R12 2.06121 0.00003 0.00000 -0.00003 -0.00003 2.06118 R13 2.08790 -0.00001 0.00000 0.00029 0.00029 2.08819 A1 2.07573 0.00003 0.00000 0.00138 0.00136 2.07709 A2 2.07563 0.00003 0.00000 0.00133 0.00131 2.07694 A3 1.67641 -0.00007 0.00000 -0.00347 -0.00346 1.67294 A4 2.07483 0.00003 0.00000 0.00124 0.00121 2.07604 A5 1.67555 -0.00008 0.00000 -0.00361 -0.00361 1.67194 A6 1.67605 -0.00009 0.00000 -0.00396 -0.00395 1.67210 A7 1.96318 0.00003 0.00000 0.00025 0.00025 1.96342 A8 1.96310 0.00005 0.00000 0.00043 0.00043 1.96352 A9 1.84365 -0.00016 0.00000 -0.00079 -0.00079 1.84286 A10 1.93833 0.00000 0.00000 0.00088 0.00088 1.93922 A11 1.87411 0.00004 0.00000 -0.00054 -0.00054 1.87357 A12 1.87443 0.00003 0.00000 -0.00042 -0.00042 1.87401 A13 1.96297 0.00003 0.00000 0.00030 0.00030 1.96327 A14 1.84411 -0.00016 0.00000 -0.00074 -0.00074 1.84337 A15 1.96343 0.00005 0.00000 0.00033 0.00033 1.96376 A16 1.87323 0.00004 0.00000 -0.00040 -0.00040 1.87283 A17 1.93847 0.00000 0.00000 0.00086 0.00086 1.93933 A18 1.87455 0.00003 0.00000 -0.00051 -0.00051 1.87404 A19 1.96286 0.00003 0.00000 0.00016 0.00016 1.96302 A20 1.96337 0.00004 0.00000 0.00042 0.00042 1.96380 A21 1.84424 -0.00016 0.00000 -0.00068 -0.00068 1.84356 A22 1.93815 0.00000 0.00000 0.00081 0.00081 1.93895 A23 1.87418 0.00004 0.00000 -0.00057 -0.00057 1.87360 A24 1.87402 0.00004 0.00000 -0.00030 -0.00030 1.87372 D1 -2.85420 0.00010 0.00000 0.00644 0.00644 -2.84776 D2 -0.64978 0.00017 0.00000 0.00819 0.00819 -0.64159 D3 1.38977 0.00013 0.00000 0.00743 0.00743 1.39720 D4 0.64734 -0.00017 0.00000 -0.00581 -0.00582 0.64153 D5 2.85176 -0.00010 0.00000 -0.00407 -0.00407 2.84770 D6 -1.39187 -0.00013 0.00000 -0.00482 -0.00482 -1.39669 D7 -1.10371 -0.00003 0.00000 0.00052 0.00052 -1.10320 D8 1.10071 0.00004 0.00000 0.00227 0.00227 1.10297 D9 3.14026 0.00001 0.00000 0.00151 0.00151 -3.14141 D10 2.85051 -0.00010 0.00000 -0.00531 -0.00531 2.84520 D11 -1.39435 -0.00013 0.00000 -0.00608 -0.00609 -1.40044 D12 0.64580 -0.00016 0.00000 -0.00698 -0.00698 0.63882 D13 -0.65087 0.00017 0.00000 0.00696 0.00696 -0.64391 D14 1.38745 0.00013 0.00000 0.00619 0.00619 1.39364 D15 -2.85558 0.00010 0.00000 0.00529 0.00529 -2.85029 D16 1.09952 0.00002 0.00000 0.00053 0.00053 1.10005 D17 3.13785 -0.00001 0.00000 -0.00025 -0.00025 3.13760 D18 -1.10518 -0.00005 0.00000 -0.00114 -0.00114 -1.10633 D19 -2.85029 0.00010 0.00000 0.00661 0.00661 -2.84368 D20 -0.64616 0.00016 0.00000 0.00818 0.00818 -0.63798 D21 1.39341 0.00013 0.00000 0.00763 0.00763 1.40103 D22 0.65107 -0.00017 0.00000 -0.00567 -0.00567 0.64540 D23 2.85520 -0.00010 0.00000 -0.00410 -0.00410 2.85110 D24 -1.38842 -0.00013 0.00000 -0.00465 -0.00465 -1.39307 D25 -1.09903 -0.00003 0.00000 0.00056 0.00056 -1.09847 D26 1.10510 0.00004 0.00000 0.00213 0.00213 1.10723 D27 -3.13852 0.00001 0.00000 0.00158 0.00158 -3.13694 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.008992 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-9.029519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156501 -0.280382 0.096468 2 6 0 -0.021123 -0.037670 1.550723 3 1 0 1.020017 -0.017790 1.875383 4 1 0 -0.551047 0.858693 1.875447 5 1 0 -0.503085 -0.902172 2.042207 6 6 0 -1.443145 0.031122 -0.566771 7 1 0 -1.347738 0.099259 -1.651187 8 1 0 -2.105555 -0.825848 -0.348305 9 1 0 -1.918877 0.923182 -0.157349 10 6 0 0.784601 -1.211628 -0.566571 11 1 0 0.793536 -1.093527 -1.650870 12 1 0 1.793322 -1.148377 -0.156487 13 1 0 0.403155 -2.225578 -0.348674 14 17 0 1.168739 2.095648 -0.718286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480572 0.000000 3 H 2.148881 1.090766 0.000000 4 H 2.148936 1.090748 1.799017 0.000000 5 H 2.071870 1.105083 1.769124 1.769394 0.000000 6 C 1.480667 2.551600 3.468959 2.728579 2.926007 7 H 2.148830 3.468557 4.249313 3.694402 3.918860 8 H 2.072237 2.927864 3.920069 3.193626 2.878938 9 H 2.149176 2.728043 3.695203 2.450995 3.189739 10 C 1.480713 2.551529 2.728335 3.468953 2.925683 11 H 2.148712 3.468242 3.693639 4.248997 3.918757 12 H 2.149235 2.727718 2.450454 3.695017 3.188785 13 H 2.072476 2.928253 3.193945 3.920452 2.879060 14 Cl 2.840000 3.333949 3.349009 3.348906 4.404797 6 7 8 9 10 6 C 0.000000 7 H 1.090735 0.000000 8 H 1.104949 1.768505 0.000000 9 H 1.090743 1.799056 1.769299 0.000000 10 C 2.550937 2.727946 2.923947 3.468958 0.000000 11 H 2.728159 2.451081 3.189523 3.695255 1.090748 12 H 3.469044 3.695536 3.916894 4.251091 1.090728 13 H 2.923882 3.188579 2.872781 3.917031 1.105022 14 Cl 3.332741 3.344926 4.403751 3.350029 3.332965 11 12 13 14 11 H 0.000000 12 H 1.798822 0.000000 13 H 1.769082 1.769141 0.000000 14 Cl 3.343849 3.351033 4.404058 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): 4.4342465 1.9940455 1.9937505 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 216.2824152013 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.156501 -0.280382 0.096468 2 C 2 1.9255 1.100 -0.021123 -0.037670 1.550723 3 H 3 1.4430 1.100 1.020017 -0.017790 1.875383 4 H 4 1.4430 1.100 -0.551047 0.858693 1.875447 5 H 5 1.4430 1.100 -0.503085 -0.902172 2.042207 6 C 6 1.9255 1.100 -1.443145 0.031122 -0.566771 7 H 7 1.4430 1.100 -1.347738 0.099259 -1.651187 8 H 8 1.4430 1.100 -2.105555 -0.825848 -0.348305 9 H 9 1.4430 1.100 -1.918877 0.923182 -0.157349 10 C 10 1.9255 1.100 0.784601 -1.211628 -0.566571 11 H 11 1.4430 1.100 0.793536 -1.093527 -1.650870 12 H 12 1.4430 1.100 1.793322 -1.148377 -0.156487 13 H 13 1.4430 1.100 0.403155 -2.225578 -0.348674 14 Cl 14 1.9735 1.100 1.168739 2.095648 -0.718286 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001709 -0.003389 0.000954 Rot= 1.000000 0.000089 -0.000022 0.000061 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= 4248300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1189. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 668 508. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1180. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-12 for 717 668. Error on total polarization charges = 0.00936 SCF Done: E(RB3LYP) = -618.028780732 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 0.007012217 0.012590768 -0.004312626 2 6 -0.000008510 -0.000001309 0.000002477 3 1 -0.000007874 -0.000012893 0.000006815 4 1 -0.000006080 -0.000006108 0.000001418 5 1 -0.000008773 -0.000007050 -0.000003199 6 6 0.000006301 0.000017009 -0.000006313 7 1 0.000011529 0.000008094 -0.000003808 8 1 0.000000193 0.000006047 -0.000014947 9 1 0.000004901 0.000006579 -0.000004179 10 6 0.000002546 -0.000001776 -0.000005703 11 1 0.000007208 0.000004115 0.000001891 12 1 -0.000002660 -0.000005677 0.000008714 13 1 -0.000001033 0.000000073 -0.000001151 14 17 -0.007009965 -0.012597872 0.004330611 ------------------------------------------------------------------- Cartesian Forces: Max 0.012597872 RMS 0.003283796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015053230 RMS 0.001881655 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= -9.09D-06 DEPred=-9.03D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 5.0454D-01 8.3781D-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 --- 0.00365 0.00417 0.00420 0.02136 0.04934 Eigenvalues --- 0.05171 0.05182 0.06146 0.06154 0.06156 Eigenvalues --- 0.08382 0.08408 0.15545 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16724 0.23567 0.23638 0.29466 0.29767 Eigenvalues --- 0.29796 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.65085066D-03 Quartic linear search produced a step of 0.00735. Iteration 1 RMS(Cart)= 0.00009898 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 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 2.79788 0.00000 -0.00001 0.00001 0.00000 2.79788 R2 2.79805 -0.00000 -0.00001 0.00001 -0.00000 2.79805 R3 2.79814 0.00000 -0.00001 0.00002 0.00001 2.79816 R4 5.36682 -0.01505 0.00000 0.00000 0.00000 5.36682 R5 2.06125 0.00000 -0.00000 0.00000 0.00000 2.06125 R6 2.06122 -0.00000 -0.00000 -0.00000 -0.00000 2.06121 R7 2.08830 -0.00000 0.00000 -0.00000 0.00000 2.08831 R8 2.06119 -0.00000 -0.00000 -0.00000 -0.00000 2.06119 R9 2.08805 0.00000 0.00000 0.00000 0.00001 2.08806 R10 2.06120 0.00000 -0.00000 0.00000 0.00000 2.06121 R11 2.06122 0.00000 -0.00000 0.00000 0.00000 2.06122 R12 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06118 R13 2.08819 -0.00000 0.00000 -0.00000 -0.00000 2.08819 A1 2.07709 0.00000 0.00001 0.00002 0.00003 2.07712 A2 2.07694 -0.00001 0.00001 -0.00002 -0.00001 2.07693 A3 1.67294 0.00000 -0.00003 0.00004 0.00001 1.67296 A4 2.07604 0.00000 0.00001 0.00001 0.00002 2.07606 A5 1.67194 -0.00000 -0.00003 -0.00000 -0.00003 1.67191 A6 1.67210 -0.00000 -0.00003 -0.00005 -0.00008 1.67202 A7 1.96342 -0.00000 0.00000 -0.00002 -0.00001 1.96341 A8 1.96352 0.00000 0.00000 0.00001 0.00001 1.96353 A9 1.84286 0.00000 -0.00001 0.00001 0.00001 1.84287 A10 1.93922 0.00000 0.00001 0.00001 0.00002 1.93923 A11 1.87357 -0.00000 -0.00000 -0.00003 -0.00003 1.87354 A12 1.87401 0.00000 -0.00000 0.00001 0.00001 1.87402 A13 1.96327 -0.00000 0.00000 -0.00002 -0.00002 1.96325 A14 1.84337 0.00000 -0.00001 0.00001 0.00000 1.84337 A15 1.96376 0.00000 0.00000 0.00001 0.00001 1.96377 A16 1.87283 -0.00000 -0.00000 -0.00002 -0.00003 1.87280 A17 1.93933 0.00000 0.00001 0.00001 0.00002 1.93935 A18 1.87404 0.00000 -0.00000 0.00001 0.00001 1.87405 A19 1.96302 0.00000 0.00000 0.00001 0.00001 1.96303 A20 1.96380 -0.00000 0.00000 -0.00003 -0.00003 1.96377 A21 1.84356 0.00000 -0.00001 0.00003 0.00002 1.84358 A22 1.93895 0.00000 0.00001 -0.00001 0.00000 1.93895 A23 1.87360 0.00000 -0.00000 0.00003 0.00003 1.87363 A24 1.87372 -0.00000 -0.00000 -0.00002 -0.00003 1.87369 D1 -2.84776 -0.00000 0.00005 0.00012 0.00017 -2.84759 D2 -0.64159 0.00000 0.00006 0.00013 0.00019 -0.64140 D3 1.39720 0.00000 0.00005 0.00016 0.00021 1.39742 D4 0.64153 -0.00000 -0.00004 0.00010 0.00006 0.64159 D5 2.84770 -0.00000 -0.00003 0.00011 0.00008 2.84778 D6 -1.39669 -0.00000 -0.00004 0.00014 0.00010 -1.39659 D7 -1.10320 0.00000 0.00000 0.00014 0.00015 -1.10305 D8 1.10297 0.00000 0.00002 0.00015 0.00017 1.10314 D9 -3.14141 0.00000 0.00001 0.00018 0.00019 -3.14122 D10 2.84520 0.00000 -0.00004 -0.00012 -0.00016 2.84505 D11 -1.40044 -0.00000 -0.00004 -0.00015 -0.00020 -1.40063 D12 0.63882 0.00000 -0.00005 -0.00013 -0.00018 0.63864 D13 -0.64391 0.00000 0.00005 -0.00011 -0.00006 -0.64396 D14 1.39364 0.00000 0.00005 -0.00014 -0.00009 1.39354 D15 -2.85029 0.00000 0.00004 -0.00011 -0.00007 -2.85036 D16 1.10005 -0.00000 0.00000 -0.00017 -0.00016 1.09989 D17 3.13760 -0.00000 -0.00000 -0.00020 -0.00020 3.13740 D18 -1.10633 -0.00000 -0.00001 -0.00017 -0.00018 -1.10651 D19 -2.84368 0.00000 0.00005 -0.00007 -0.00003 -2.84371 D20 -0.63798 0.00000 0.00006 -0.00010 -0.00004 -0.63802 D21 1.40103 -0.00000 0.00006 -0.00013 -0.00007 1.40096 D22 0.64540 -0.00000 -0.00004 -0.00009 -0.00014 0.64526 D23 2.85110 -0.00000 -0.00003 -0.00012 -0.00015 2.85095 D24 -1.39307 -0.00000 -0.00003 -0.00015 -0.00019 -1.39326 D25 -1.09847 0.00000 0.00000 -0.00006 -0.00006 -1.09853 D26 1.10723 0.00000 0.00002 -0.00009 -0.00007 1.10716 D27 -3.13694 -0.00000 0.00001 -0.00012 -0.00011 -3.13705 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000317 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.749711D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4806 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4807 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4807 -DE/DX = 0.0 ! ! R4 R(1,14) 2.84 -DE/DX = -0.0151 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1051 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1049 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0084 -DE/DX = 0.0 ! ! A2 A(2,1,10) 118.9999 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.8526 -DE/DX = 0.0 ! ! A4 A(6,1,10) 118.9486 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.7951 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.8042 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4959 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5016 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.5883 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.1089 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.3477 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3728 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.4869 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.6172 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.5149 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.305 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.1153 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3744 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4729 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5173 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.6281 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.0937 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.3496 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3563 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -163.1648 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -36.7606 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.0538 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.7568 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 163.161 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.0246 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2084 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.1958 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.9898 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 163.0181 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -80.2391 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.6018 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.8932 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 79.8496 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.3095 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 63.0284 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7712 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.3879 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.931 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.5535 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.2733 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.9786 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.3561 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -79.817 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9377 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.4398 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.7334 -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 -0.157481 -0.282079 0.097060 2 6 0 -0.022066 -0.039348 1.551310 3 1 0 1.019090 -0.019374 1.875914 4 1 0 -0.552072 0.856953 1.876067 5 1 0 -0.503886 -0.903913 2.042825 6 6 0 -1.444093 0.029494 -0.566206 7 1 0 -1.348613 0.097744 -1.650606 8 1 0 -2.106504 -0.827519 -0.347899 9 1 0 -1.919865 0.921498 -0.156707 10 6 0 0.783644 -1.213309 -0.565982 11 1 0 0.792542 -1.095253 -1.650287 12 1 0 1.792370 -1.149964 -0.155926 13 1 0 0.402299 -2.227279 -0.348005 14 17 0 1.180934 2.117280 -0.725829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480574 0.000000 3 H 2.148872 1.090767 0.000000 4 H 2.148944 1.090747 1.799027 0.000000 5 H 2.071877 1.105084 1.769103 1.769400 0.000000 6 C 1.480665 2.551622 3.468948 2.728568 2.926138 7 H 2.148813 3.468543 4.249244 3.694360 3.918968 8 H 2.072241 2.927984 3.920176 3.193701 2.879198 9 H 2.149184 2.728038 3.695165 2.450957 3.189837 10 C 1.480720 2.551526 2.728328 3.468966 2.925635 11 H 2.148725 3.468248 3.693633 4.249031 3.918726 12 H 2.149220 2.727692 2.450423 3.695013 3.188705 13 H 2.072497 2.928229 3.193915 3.920434 2.878983 14 Cl 2.868000 3.359109 3.370541 3.370697 4.430764 6 7 8 9 10 6 C 0.000000 7 H 1.090733 0.000000 8 H 1.104952 1.768489 0.000000 9 H 1.090743 1.799065 1.769307 0.000000 10 C 2.550955 2.727964 2.923927 3.468987 0.000000 11 H 2.728154 2.451079 3.189414 3.695297 1.090749 12 H 3.469026 3.695486 3.916892 4.251076 1.090728 13 H 2.924004 3.188761 2.872877 3.917121 1.105021 14 Cl 3.357840 3.366355 4.429663 3.371758 3.358008 11 12 13 14 11 H 0.000000 12 H 1.798822 0.000000 13 H 1.769099 1.769123 0.000000 14 Cl 3.365388 3.372467 4.429923 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): 4.4342064 1.9659485 1.9656641 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 215.5944008247 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.157481 -0.282079 0.097060 2 C 2 1.9255 1.100 -0.022066 -0.039348 1.551310 3 H 3 1.4430 1.100 1.019090 -0.019374 1.875914 4 H 4 1.4430 1.100 -0.552072 0.856953 1.876067 5 H 5 1.4430 1.100 -0.503886 -0.903913 2.042825 6 C 6 1.9255 1.100 -1.444093 0.029494 -0.566206 7 H 7 1.4430 1.100 -1.348613 0.097744 -1.650606 8 H 8 1.4430 1.100 -2.106504 -0.827519 -0.347899 9 H 9 1.4430 1.100 -1.919865 0.921498 -0.156707 10 C 10 1.9255 1.100 0.783644 -1.213309 -0.565982 11 H 11 1.4430 1.100 0.792542 -1.095253 -1.650287 12 H 12 1.4430 1.100 1.792370 -1.149964 -0.155926 13 H 13 1.4430 1.100 0.402299 -2.227279 -0.348005 14 Cl 14 1.9735 1.100 1.180934 2.117280 -0.725829 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006628 0.011839 -0.004098 Rot= 1.000000 0.000012 -0.000002 0.000015 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= 4269747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 811 92. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1182. Iteration 1 A^-1*A deviation from orthogonality is 8.42D-13 for 772 668. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -618.027986906 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 0.006111783 0.010976807 -0.003759042 2 6 0.000268968 0.000500211 -0.000408885 3 1 0.000017751 -0.000045705 0.000027340 4 1 -0.000051295 -0.000011008 0.000029963 5 1 -0.000026343 -0.000035556 -0.000090035 6 6 0.000513958 0.000509014 -0.000090330 7 1 0.000003826 -0.000015059 -0.000040566 8 1 0.000073782 -0.000024564 0.000029062 9 1 -0.000042472 0.000000897 0.000027058 10 6 0.000146942 0.000671597 -0.000071685 11 1 -0.000014839 -0.000025805 -0.000027853 12 1 0.000023325 -0.000032364 0.000034834 13 1 -0.000067843 0.000044329 0.000041524 14 17 -0.006957544 -0.012512794 0.004298613 ------------------------------------------------------------------- Cartesian Forces: Max 0.012512794 RMS 0.003074356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014948408 RMS 0.001871826 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 --- 0.00365 0.00417 0.00420 0.02136 0.04934 Eigenvalues --- 0.05171 0.05182 0.06146 0.06154 0.06156 Eigenvalues --- 0.08382 0.08408 0.15545 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16724 0.23567 0.23639 0.29466 0.29767 Eigenvalues --- 0.29796 0.34017 0.34020 0.34265 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35417 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67251042D-05 EMin= 3.65084938D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00243694 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000924 RMS(Int)= 0.00000485 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000485 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 2.79788 -0.00035 0.00000 -0.00137 -0.00137 2.79651 R2 2.79805 -0.00035 0.00000 -0.00136 -0.00136 2.79669 R3 2.79816 -0.00035 0.00000 -0.00132 -0.00132 2.79683 R4 5.41973 -0.01495 0.00000 0.00000 0.00000 5.41973 R5 2.06125 0.00003 0.00000 -0.00000 -0.00000 2.06125 R6 2.06121 0.00003 0.00000 -0.00003 -0.00003 2.06118 R7 2.08831 -0.00001 0.00000 0.00028 0.00028 2.08858 R8 2.06119 0.00003 0.00000 -0.00001 -0.00001 2.06118 R9 2.08806 -0.00001 0.00000 0.00027 0.00027 2.08833 R10 2.06121 0.00003 0.00000 -0.00002 -0.00002 2.06119 R11 2.06122 0.00003 0.00000 -0.00001 -0.00001 2.06121 R12 2.06118 0.00003 0.00000 -0.00002 -0.00002 2.06116 R13 2.08819 -0.00001 0.00000 0.00027 0.00027 2.08846 A1 2.07712 0.00004 0.00000 0.00134 0.00132 2.07844 A2 2.07693 0.00001 0.00000 0.00118 0.00116 2.07808 A3 1.67296 -0.00007 0.00000 -0.00333 -0.00332 1.66963 A4 2.07606 0.00002 0.00000 0.00116 0.00113 2.07720 A5 1.67191 -0.00008 0.00000 -0.00351 -0.00350 1.66841 A6 1.67202 -0.00008 0.00000 -0.00380 -0.00380 1.66822 A7 1.96341 0.00003 0.00000 0.00020 0.00020 1.96361 A8 1.96353 0.00005 0.00000 0.00044 0.00043 1.96397 A9 1.84287 -0.00016 0.00000 -0.00073 -0.00073 1.84214 A10 1.93923 0.00001 0.00000 0.00086 0.00086 1.94009 A11 1.87354 0.00004 0.00000 -0.00055 -0.00055 1.87299 A12 1.87402 0.00003 0.00000 -0.00039 -0.00039 1.87363 A13 1.96325 0.00003 0.00000 0.00026 0.00026 1.96350 A14 1.84337 -0.00016 0.00000 -0.00071 -0.00071 1.84266 A15 1.96377 0.00005 0.00000 0.00036 0.00036 1.96413 A16 1.87280 0.00004 0.00000 -0.00041 -0.00041 1.87239 A17 1.93935 0.00000 0.00000 0.00083 0.00083 1.94018 A18 1.87405 0.00003 0.00000 -0.00050 -0.00050 1.87355 A19 1.96303 0.00003 0.00000 0.00019 0.00019 1.96322 A20 1.96377 0.00004 0.00000 0.00034 0.00034 1.96411 A21 1.84358 -0.00015 0.00000 -0.00062 -0.00062 1.84296 A22 1.93895 0.00000 0.00000 0.00076 0.00076 1.93971 A23 1.87363 0.00003 0.00000 -0.00052 -0.00052 1.87312 A24 1.87369 0.00004 0.00000 -0.00031 -0.00031 1.87339 D1 -2.84759 0.00009 0.00000 0.00638 0.00638 -2.84121 D2 -0.64140 0.00016 0.00000 0.00807 0.00807 -0.63334 D3 1.39742 0.00013 0.00000 0.00738 0.00738 1.40480 D4 0.64159 -0.00016 0.00000 -0.00546 -0.00546 0.63612 D5 2.84778 -0.00009 0.00000 -0.00378 -0.00378 2.84400 D6 -1.39659 -0.00012 0.00000 -0.00446 -0.00447 -1.40105 D7 -1.10305 -0.00003 0.00000 0.00065 0.00065 -1.10240 D8 1.10314 0.00004 0.00000 0.00233 0.00233 1.10547 D9 -3.14122 0.00001 0.00000 0.00164 0.00164 -3.13958 D10 2.84505 -0.00009 0.00000 -0.00583 -0.00583 2.83922 D11 -1.40063 -0.00013 0.00000 -0.00662 -0.00662 -1.40725 D12 0.63864 -0.00016 0.00000 -0.00746 -0.00746 0.63118 D13 -0.64396 0.00016 0.00000 0.00601 0.00602 -0.63795 D14 1.39354 0.00012 0.00000 0.00522 0.00522 1.39877 D15 -2.85036 0.00009 0.00000 0.00438 0.00438 -2.84598 D16 1.09989 0.00002 0.00000 -0.00020 -0.00020 1.09970 D17 3.13740 -0.00001 0.00000 -0.00099 -0.00099 3.13641 D18 -1.10651 -0.00004 0.00000 -0.00183 -0.00183 -1.10834 D19 -2.84371 0.00009 0.00000 0.00572 0.00572 -2.83798 D20 -0.63802 0.00016 0.00000 0.00719 0.00719 -0.63083 D21 1.40096 0.00013 0.00000 0.00662 0.00662 1.40758 D22 0.64526 -0.00016 0.00000 -0.00615 -0.00615 0.63911 D23 2.85095 -0.00010 0.00000 -0.00469 -0.00469 2.84626 D24 -1.39326 -0.00013 0.00000 -0.00525 -0.00525 -1.39851 D25 -1.09853 -0.00003 0.00000 -0.00011 -0.00011 -1.09864 D26 1.10716 0.00003 0.00000 0.00135 0.00135 1.10851 D27 -3.13705 0.00000 0.00000 0.00079 0.00079 -3.13626 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.008844 0.001800 NO RMS Displacement 0.002437 0.001200 NO Predicted change in Energy=-8.368355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159885 -0.286158 0.098591 2 6 0 -0.021953 -0.038981 1.551115 3 1 0 1.019725 -0.017599 1.873942 4 1 0 -0.552918 0.857126 1.874788 5 1 0 -0.501877 -0.903129 2.045541 6 6 0 -1.443798 0.029813 -0.566216 7 1 0 -1.346563 0.098840 -1.650405 8 1 0 -2.108432 -0.826219 -0.350088 9 1 0 -1.918625 0.921904 -0.155833 10 6 0 0.783497 -1.213021 -0.565799 11 1 0 0.792152 -1.093181 -1.649904 12 1 0 1.791817 -1.148745 -0.154917 13 1 0 0.404037 -2.228319 -0.350000 14 17 0 1.179122 2.112600 -0.725086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479847 0.000000 3 H 2.148365 1.090764 0.000000 4 H 2.148592 1.090732 1.799542 0.000000 5 H 2.070803 1.105231 1.768864 1.769254 0.000000 6 C 1.479945 2.551366 3.467789 2.727016 2.928971 7 H 2.148352 3.467465 4.246633 3.692134 3.921409 8 H 2.071187 2.930479 3.922440 3.194267 2.885476 9 H 2.148794 2.726598 3.692771 2.448014 3.191233 10 C 1.480019 2.551165 2.727117 3.468137 2.926998 11 H 2.148230 3.467077 3.691362 4.246924 3.920069 12 H 2.148829 2.726148 2.447833 3.693373 3.188005 13 H 2.071529 2.930684 3.195665 3.922425 2.883648 14 Cl 2.868000 3.354545 3.364239 3.366827 4.426822 6 7 8 9 10 6 C 0.000000 7 H 1.090727 0.000000 8 H 1.105097 1.768333 0.000000 9 H 1.090735 1.799565 1.769094 0.000000 10 C 2.550583 2.726628 2.925645 3.468060 0.000000 11 H 2.726713 2.448472 3.189699 3.693390 1.090743 12 H 3.468050 3.693559 3.918426 4.249114 1.090718 13 H 2.925816 3.189251 2.877218 3.918720 1.105165 14 Cl 3.353052 3.360139 4.425527 3.367172 3.352856 11 12 13 14 11 H 0.000000 12 H 1.799278 0.000000 13 H 1.768875 1.769031 0.000000 14 Cl 3.358879 3.367026 4.425497 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): 4.4350356 1.9704387 1.9701128 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 215.7207603489 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.159885 -0.286158 0.098591 2 C 2 1.9255 1.100 -0.021953 -0.038981 1.551115 3 H 3 1.4430 1.100 1.019725 -0.017599 1.873942 4 H 4 1.4430 1.100 -0.552918 0.857126 1.874788 5 H 5 1.4430 1.100 -0.501877 -0.903129 2.045541 6 C 6 1.9255 1.100 -1.443798 0.029813 -0.566216 7 H 7 1.4430 1.100 -1.346563 0.098840 -1.650405 8 H 8 1.4430 1.100 -2.108432 -0.826219 -0.350088 9 H 9 1.4430 1.100 -1.918625 0.921904 -0.155833 10 C 10 1.9255 1.100 0.783497 -1.213021 -0.565799 11 H 11 1.4430 1.100 0.792152 -1.093181 -1.649904 12 H 12 1.4430 1.100 1.791817 -1.148745 -0.154917 13 H 13 1.4430 1.100 0.404037 -2.228319 -0.350000 14 Cl 14 1.9735 1.100 1.179122 2.112600 -0.725086 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001635 -0.003282 0.000909 Rot= 1.000000 0.000093 -0.000017 0.000085 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= 4269747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1185. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 793 28. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1180. Iteration 1 A^-1*A deviation from orthogonality is 1.01D-12 for 780 669. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -618.027995339 A.U. after 8 cycles NFock= 8 Conv=0.47D-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 0.006820553 0.012239578 -0.004200793 2 6 -0.000004249 0.000001554 0.000002885 3 1 -0.000008611 -0.000014490 0.000007389 4 1 -0.000006857 -0.000006767 0.000000991 5 1 -0.000011282 -0.000006432 -0.000003380 6 6 0.000008408 0.000026486 -0.000001548 7 1 0.000013268 0.000007607 -0.000005624 8 1 0.000001056 0.000003652 -0.000018944 9 1 0.000005054 0.000005819 -0.000004710 10 6 -0.000001326 -0.000004719 -0.000010628 11 1 0.000006443 0.000001737 0.000003476 12 1 -0.000002331 -0.000006631 0.000010313 13 1 0.000000670 0.000000309 0.000001549 14 17 -0.006820796 -0.012247701 0.004219024 ------------------------------------------------------------------- Cartesian Forces: Max 0.012247701 RMS 0.003193393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014639983 RMS 0.001830000 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= -8.43D-06 DEPred=-8.37D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 5.0454D-01 8.0760D-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 --- 0.00366 0.00417 0.00420 0.02115 0.04928 Eigenvalues --- 0.05165 0.05176 0.06150 0.06159 0.06161 Eigenvalues --- 0.08395 0.08424 0.15543 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16734 0.23651 0.23722 0.29486 0.29771 Eigenvalues --- 0.29800 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45751210D-08 EMin= 3.65705984D-03 Quartic linear search produced a step of 0.00858. Iteration 1 RMS(Cart)= 0.00023953 RMS(Int)= 0.00000006 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 2.79651 0.00000 -0.00001 0.00002 0.00000 2.79651 R2 2.79669 -0.00000 -0.00001 -0.00000 -0.00001 2.79668 R3 2.79683 0.00001 -0.00001 0.00003 0.00002 2.79685 R4 5.41973 -0.01464 0.00000 0.00000 -0.00000 5.41973 R5 2.06125 0.00000 -0.00000 0.00000 0.00000 2.06125 R6 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06118 R7 2.08858 0.00000 0.00000 -0.00000 0.00000 2.08859 R8 2.06118 0.00000 -0.00000 0.00000 0.00000 2.06118 R9 2.08833 0.00000 0.00000 0.00001 0.00001 2.08834 R10 2.06119 -0.00000 -0.00000 -0.00000 -0.00000 2.06119 R11 2.06121 -0.00000 -0.00000 -0.00000 -0.00000 2.06120 R12 2.06116 0.00000 -0.00000 0.00000 0.00000 2.06116 R13 2.08846 -0.00000 0.00000 -0.00001 -0.00000 2.08846 A1 2.07844 0.00001 0.00001 0.00003 0.00004 2.07847 A2 2.07808 -0.00001 0.00001 -0.00003 -0.00002 2.07806 A3 1.66963 0.00000 -0.00003 0.00002 -0.00001 1.66962 A4 2.07720 0.00000 0.00001 0.00001 0.00002 2.07721 A5 1.66841 -0.00000 -0.00003 -0.00002 -0.00005 1.66836 A6 1.66822 -0.00000 -0.00003 -0.00001 -0.00004 1.66818 A7 1.96361 -0.00000 0.00000 -0.00001 -0.00001 1.96360 A8 1.96397 -0.00000 0.00000 0.00001 0.00001 1.96398 A9 1.84214 0.00000 -0.00001 0.00001 0.00000 1.84214 A10 1.94009 0.00000 0.00001 0.00001 0.00002 1.94011 A11 1.87299 -0.00000 -0.00000 -0.00002 -0.00003 1.87296 A12 1.87363 -0.00000 -0.00000 0.00001 0.00000 1.87363 A13 1.96350 -0.00000 0.00000 -0.00004 -0.00004 1.96347 A14 1.84266 -0.00000 -0.00001 0.00000 -0.00000 1.84265 A15 1.96413 0.00000 0.00000 0.00003 0.00004 1.96417 A16 1.87239 -0.00000 -0.00000 -0.00004 -0.00005 1.87234 A17 1.94018 0.00000 0.00001 0.00001 0.00002 1.94020 A18 1.87355 0.00000 -0.00000 0.00003 0.00003 1.87358 A19 1.96322 0.00000 0.00000 0.00003 0.00003 1.96325 A20 1.96411 -0.00000 0.00000 -0.00004 -0.00004 1.96407 A21 1.84296 0.00000 -0.00001 0.00002 0.00002 1.84298 A22 1.93971 0.00000 0.00001 -0.00001 -0.00000 1.93971 A23 1.87312 0.00000 -0.00000 0.00004 0.00004 1.87315 A24 1.87339 -0.00000 -0.00000 -0.00004 -0.00005 1.87334 D1 -2.84121 0.00000 0.00005 0.00002 0.00008 -2.84113 D2 -0.63334 0.00000 0.00007 0.00003 0.00010 -0.63323 D3 1.40480 0.00000 0.00006 0.00005 0.00011 1.40491 D4 0.63612 -0.00000 -0.00005 0.00001 -0.00003 0.63609 D5 2.84400 -0.00000 -0.00003 0.00002 -0.00001 2.84399 D6 -1.40105 -0.00000 -0.00004 0.00004 0.00000 -1.40105 D7 -1.10240 -0.00000 0.00001 0.00002 0.00002 -1.10238 D8 1.10547 0.00000 0.00002 0.00003 0.00005 1.10552 D9 -3.13958 0.00000 0.00001 0.00004 0.00006 -3.13952 D10 2.83922 0.00000 -0.00005 -0.00038 -0.00043 2.83879 D11 -1.40725 -0.00000 -0.00006 -0.00045 -0.00051 -1.40776 D12 0.63118 -0.00000 -0.00006 -0.00039 -0.00045 0.63073 D13 -0.63795 0.00000 0.00005 -0.00038 -0.00033 -0.63827 D14 1.39877 -0.00000 0.00004 -0.00045 -0.00040 1.39836 D15 -2.84598 -0.00000 0.00004 -0.00039 -0.00035 -2.84633 D16 1.09970 -0.00000 -0.00000 -0.00040 -0.00040 1.09930 D17 3.13641 -0.00001 -0.00001 -0.00047 -0.00048 3.13593 D18 -1.10834 -0.00000 -0.00002 -0.00041 -0.00042 -1.10876 D19 -2.83798 0.00000 0.00005 -0.00037 -0.00032 -2.83830 D20 -0.63083 0.00000 0.00006 -0.00039 -0.00033 -0.63116 D21 1.40758 -0.00000 0.00006 -0.00045 -0.00039 1.40719 D22 0.63911 -0.00000 -0.00005 -0.00038 -0.00043 0.63868 D23 2.84626 -0.00000 -0.00004 -0.00040 -0.00044 2.84582 D24 -1.39851 -0.00001 -0.00005 -0.00046 -0.00050 -1.39901 D25 -1.09864 0.00000 -0.00000 -0.00035 -0.00035 -1.09899 D26 1.10851 0.00000 0.00001 -0.00037 -0.00036 1.10815 D27 -3.13626 -0.00000 0.00001 -0.00043 -0.00043 -3.13669 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-7.897848D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4799 -DE/DX = 0.0 ! ! R3 R(1,10) 1.48 -DE/DX = 0.0 ! ! R4 R(1,14) 2.868 -DE/DX = -0.0146 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1052 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.0856 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.0655 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.6629 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.0146 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.5926 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.582 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5064 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5272 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.5467 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.1591 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.3144 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.351 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5004 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.5765 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.5364 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2799 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.1639 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3463 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4841 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.535 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5938 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1373 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.3216 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3371 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.7894 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -36.2875 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.4889 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.4472 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.9491 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.2744 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1629 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.339 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.8846 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 162.6751 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -80.6297 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 36.164 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.5517 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.1435 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -163.0628 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 63.0079 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.7031 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.5032 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.6045 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -36.144 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.6484 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.6184 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 163.0789 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.1287 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -62.9473 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.5131 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.6945 -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 -0.160870 -0.287852 0.099181 2 6 0 -0.022889 -0.040655 1.551699 3 1 0 1.018801 -0.019298 1.874490 4 1 0 -0.553837 0.855455 1.875386 5 1 0 -0.502791 -0.904799 2.046155 6 6 0 -1.444734 0.028217 -0.565659 7 1 0 -1.347346 0.097610 -1.649811 8 1 0 -2.109283 -0.827995 -0.349958 9 1 0 -1.919735 0.920105 -0.155037 10 6 0 0.782515 -1.214730 -0.565206 11 1 0 0.790937 -1.095160 -1.649341 12 1 0 1.790905 -1.150173 -0.154537 13 1 0 0.403315 -2.230045 -0.349041 14 17 0 1.191309 2.134251 -0.732591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479849 0.000000 3 H 2.148364 1.090765 0.000000 4 H 2.148599 1.090730 1.799551 0.000000 5 H 2.070807 1.105232 1.768848 1.769255 0.000000 6 C 1.479939 2.551390 3.467793 2.727035 2.929052 7 H 2.148320 3.467415 4.246530 3.692018 3.921513 8 H 2.071182 2.930741 3.922636 3.194616 2.885840 9 H 2.148812 2.726542 3.692756 2.447953 3.191121 10 C 1.480029 2.551159 2.727088 3.468139 2.926991 11 H 2.148258 3.467124 3.691448 4.247001 3.920034 12 H 2.148812 2.726192 2.447851 3.693365 3.188150 13 H 2.071550 2.930510 3.195359 3.922311 2.883448 14 Cl 2.896000 3.379715 3.385913 3.388568 4.452778 6 7 8 9 10 6 C 0.000000 7 H 1.090727 0.000000 8 H 1.105102 1.768307 0.000000 9 H 1.090734 1.799576 1.769117 0.000000 10 C 2.550599 2.726703 2.925473 3.468128 0.000000 11 H 2.726640 2.448459 3.189208 3.693505 1.090741 12 H 3.467994 3.693430 3.918349 4.249106 1.090719 13 H 2.926081 3.189795 2.877306 3.918882 1.105163 14 Cl 3.378161 3.381415 4.451429 3.389146 3.377988 11 12 13 14 11 H 0.000000 12 H 1.799278 0.000000 13 H 1.768897 1.769001 0.000000 14 Cl 3.380802 3.388377 4.451418 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): 4.4349958 1.9427864 1.9424678 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 215.0411192583 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.160870 -0.287852 0.099181 2 C 2 1.9255 1.100 -0.022889 -0.040655 1.551699 3 H 3 1.4430 1.100 1.018801 -0.019298 1.874490 4 H 4 1.4430 1.100 -0.553837 0.855455 1.875386 5 H 5 1.4430 1.100 -0.502791 -0.904799 2.046155 6 C 6 1.9255 1.100 -1.444734 0.028217 -0.565659 7 H 7 1.4430 1.100 -1.347346 0.097610 -1.649811 8 H 8 1.4430 1.100 -2.109283 -0.827995 -0.349958 9 H 9 1.4430 1.100 -1.919735 0.920105 -0.155037 10 C 10 1.9255 1.100 0.782515 -1.214730 -0.565206 11 H 11 1.4430 1.100 0.790937 -1.095160 -1.649341 12 H 12 1.4430 1.100 1.790905 -1.150173 -0.154537 13 H 13 1.4430 1.100 0.403315 -2.230045 -0.349041 14 Cl 14 1.9735 1.100 1.191309 2.134251 -0.732591 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006620 0.011849 -0.004087 Rot= 1.000000 0.000007 -0.000001 0.000014 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= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1193. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 670 510. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1193. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-12 for 781 670. Error on total polarization charges = 0.00940 SCF Done: E(RB3LYP) = -618.027224076 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 0.005951963 0.010678553 -0.003663362 2 6 0.000258042 0.000478085 -0.000397698 3 1 0.000018917 -0.000047353 0.000026821 4 1 -0.000051192 -0.000011055 0.000029261 5 1 -0.000027500 -0.000033504 -0.000085816 6 6 0.000499842 0.000496777 -0.000081211 7 1 0.000001587 -0.000017821 -0.000040865 8 1 0.000071268 -0.000024264 0.000023022 9 1 -0.000043636 -0.000001888 0.000026463 10 6 0.000131221 0.000638561 -0.000069545 11 1 -0.000014464 -0.000027355 -0.000027822 12 1 0.000022422 -0.000031791 0.000038315 13 1 -0.000063184 0.000042168 0.000041725 14 17 -0.006755287 -0.012139113 0.004180712 ------------------------------------------------------------------- Cartesian Forces: Max 0.012139113 RMS 0.002987169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014507572 RMS 0.001816530 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 --- 0.00366 0.00417 0.00420 0.02115 0.04928 Eigenvalues --- 0.05165 0.05176 0.06150 0.06159 0.06161 Eigenvalues --- 0.08395 0.08424 0.15543 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16044 Eigenvalues --- 0.16734 0.23651 0.23723 0.29486 0.29771 Eigenvalues --- 0.29800 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34372 0.35420 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.52211654D-05 EMin= 3.65706037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00233519 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000440 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 2.79651 -0.00033 0.00000 -0.00132 -0.00132 2.79519 R2 2.79668 -0.00033 0.00000 -0.00131 -0.00131 2.79537 R3 2.79685 -0.00033 0.00000 -0.00125 -0.00125 2.79560 R4 5.47265 -0.01451 0.00000 0.00000 0.00000 5.47265 R5 2.06125 0.00003 0.00000 0.00000 0.00000 2.06125 R6 2.06118 0.00003 0.00000 -0.00003 -0.00003 2.06115 R7 2.08859 -0.00001 0.00000 0.00027 0.00027 2.08885 R8 2.06118 0.00003 0.00000 -0.00001 -0.00001 2.06117 R9 2.08834 -0.00001 0.00000 0.00027 0.00027 2.08861 R10 2.06119 0.00003 0.00000 -0.00002 -0.00002 2.06117 R11 2.06120 0.00003 0.00000 -0.00001 -0.00001 2.06119 R12 2.06116 0.00003 0.00000 -0.00001 -0.00001 2.06115 R13 2.08846 -0.00001 0.00000 0.00025 0.00025 2.08871 A1 2.07847 0.00004 0.00000 0.00128 0.00126 2.07973 A2 2.07806 0.00001 0.00000 0.00103 0.00101 2.07907 A3 1.66962 -0.00007 0.00000 -0.00320 -0.00319 1.66643 A4 2.07721 0.00002 0.00000 0.00108 0.00106 2.07827 A5 1.66836 -0.00007 0.00000 -0.00336 -0.00335 1.66500 A6 1.66818 -0.00007 0.00000 -0.00358 -0.00358 1.66460 A7 1.96360 0.00003 0.00000 0.00018 0.00018 1.96378 A8 1.96398 0.00004 0.00000 0.00043 0.00043 1.96441 A9 1.84214 -0.00015 0.00000 -0.00070 -0.00070 1.84144 A10 1.94011 0.00001 0.00000 0.00085 0.00085 1.94095 A11 1.87296 0.00003 0.00000 -0.00055 -0.00055 1.87242 A12 1.87363 0.00003 0.00000 -0.00038 -0.00038 1.87325 A13 1.96347 0.00003 0.00000 0.00023 0.00023 1.96370 A14 1.84265 -0.00015 0.00000 -0.00072 -0.00072 1.84194 A15 1.96417 0.00005 0.00000 0.00042 0.00042 1.96459 A16 1.87234 0.00003 0.00000 -0.00049 -0.00049 1.87185 A17 1.94020 0.00000 0.00000 0.00083 0.00083 1.94103 A18 1.87358 0.00003 0.00000 -0.00046 -0.00046 1.87312 A19 1.96325 0.00004 0.00000 0.00024 0.00024 1.96348 A20 1.96407 0.00003 0.00000 0.00025 0.00025 1.96432 A21 1.84298 -0.00014 0.00000 -0.00058 -0.00058 1.84240 A22 1.93971 0.00001 0.00000 0.00074 0.00074 1.94045 A23 1.87315 0.00003 0.00000 -0.00045 -0.00045 1.87271 A24 1.87334 0.00003 0.00000 -0.00036 -0.00036 1.87298 D1 -2.84113 0.00009 0.00000 0.00600 0.00600 -2.83513 D2 -0.63323 0.00015 0.00000 0.00765 0.00765 -0.62558 D3 1.40491 0.00012 0.00000 0.00699 0.00699 1.41190 D4 0.63609 -0.00015 0.00000 -0.00531 -0.00532 0.63078 D5 2.84399 -0.00009 0.00000 -0.00366 -0.00367 2.84032 D6 -1.40105 -0.00012 0.00000 -0.00432 -0.00432 -1.40538 D7 -1.10238 -0.00003 0.00000 0.00050 0.00050 -1.10188 D8 1.10552 0.00004 0.00000 0.00215 0.00215 1.10767 D9 -3.13952 0.00000 0.00000 0.00149 0.00149 -3.13804 D10 2.83879 -0.00009 0.00000 -0.00610 -0.00610 2.83269 D11 -1.40776 -0.00012 0.00000 -0.00700 -0.00700 -1.41476 D12 0.63073 -0.00016 0.00000 -0.00777 -0.00777 0.62296 D13 -0.63827 0.00015 0.00000 0.00521 0.00521 -0.63306 D14 1.39836 0.00011 0.00000 0.00430 0.00430 1.40267 D15 -2.84633 0.00008 0.00000 0.00354 0.00354 -2.84280 D16 1.09930 0.00003 0.00000 -0.00068 -0.00068 1.09862 D17 3.13593 -0.00001 0.00000 -0.00159 -0.00158 3.13435 D18 -1.10876 -0.00004 0.00000 -0.00235 -0.00235 -1.11111 D19 -2.83830 0.00009 0.00000 0.00494 0.00494 -2.83336 D20 -0.63116 0.00015 0.00000 0.00635 0.00636 -0.62480 D21 1.40719 0.00012 0.00000 0.00570 0.00570 1.41289 D22 0.63868 -0.00016 0.00000 -0.00640 -0.00641 0.63227 D23 2.84582 -0.00009 0.00000 -0.00499 -0.00499 2.84083 D24 -1.39901 -0.00013 0.00000 -0.00564 -0.00564 -1.40466 D25 -1.09899 -0.00003 0.00000 -0.00065 -0.00065 -1.09964 D26 1.10815 0.00003 0.00000 0.00077 0.00077 1.10892 D27 -3.13669 -0.00000 0.00000 0.00011 0.00011 -3.13657 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.008447 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-7.615396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.163192 -0.291708 0.100627 2 6 0 -0.022765 -0.040298 1.551477 3 1 0 1.019434 -0.017774 1.872550 4 1 0 -0.554509 0.855683 1.874163 5 1 0 -0.500954 -0.903980 2.048707 6 6 0 -1.444437 0.028614 -0.565688 7 1 0 -1.345232 0.099244 -1.649593 8 1 0 -2.110898 -0.826961 -0.352643 9 1 0 -1.918868 0.920241 -0.153869 10 6 0 0.782295 -1.214494 -0.564997 11 1 0 0.790170 -1.093668 -1.648992 12 1 0 1.790391 -1.148684 -0.153817 13 1 0 0.405211 -2.231064 -0.350350 14 17 0 1.189653 2.129781 -0.731848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479152 0.000000 3 H 2.147872 1.090768 0.000000 4 H 2.148270 1.090716 1.800063 0.000000 5 H 2.069777 1.105373 1.768607 1.769109 0.000000 6 C 1.479247 2.551134 3.466672 2.725598 2.931715 7 H 2.147867 3.466300 4.243917 3.689755 3.923861 8 H 2.070147 2.933396 3.924952 3.195669 2.892116 9 H 2.148485 2.725077 3.690510 2.445108 3.192116 10 C 1.479370 2.550749 2.725805 3.467301 2.928241 11 H 2.147837 3.466043 3.689359 4.245085 3.921220 12 H 2.148403 2.724716 2.445301 3.691713 3.187672 13 H 2.070643 2.932501 3.196437 3.923968 2.887519 14 Cl 2.896000 3.375319 3.379920 3.384777 4.448971 6 7 8 9 10 6 C 0.000000 7 H 1.090724 0.000000 8 H 1.105245 1.768100 0.000000 9 H 1.090724 1.800079 1.768926 0.000000 10 C 2.550226 2.725550 2.926746 3.467333 0.000000 11 H 2.725166 2.446013 3.188706 3.691897 1.090737 12 H 3.466955 3.691450 3.919578 4.247240 1.090715 13 H 2.928090 3.190989 2.881374 3.920544 1.105296 14 Cl 3.373565 3.375053 4.447444 3.385255 3.373123 11 12 13 14 11 H 0.000000 12 H 1.799728 0.000000 13 H 1.768710 1.768869 0.000000 14 Cl 3.375109 3.382800 4.447231 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): 4.4358780 1.9470002 1.9466362 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 215.1611265636 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.163192 -0.291708 0.100627 2 C 2 1.9255 1.100 -0.022765 -0.040298 1.551477 3 H 3 1.4430 1.100 1.019434 -0.017774 1.872550 4 H 4 1.4430 1.100 -0.554509 0.855683 1.874163 5 H 5 1.4430 1.100 -0.500954 -0.903980 2.048707 6 C 6 1.9255 1.100 -1.444437 0.028614 -0.565688 7 H 7 1.4430 1.100 -1.345232 0.099244 -1.649593 8 H 8 1.4430 1.100 -2.110898 -0.826961 -0.352643 9 H 9 1.4430 1.100 -1.918868 0.920241 -0.153869 10 C 10 1.9255 1.100 0.782295 -1.214494 -0.564997 11 H 11 1.4430 1.100 0.790170 -1.093668 -1.648992 12 H 12 1.4430 1.100 1.790391 -1.148684 -0.153817 13 H 13 1.4430 1.100 0.405211 -2.231064 -0.350350 14 Cl 14 1.9735 1.100 1.189653 2.129781 -0.731848 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001556 -0.003104 0.000874 Rot= 1.000000 0.000085 -0.000013 0.000094 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= 4291248. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1176. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 670 511. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 1178. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-13 for 700 670. Error on total polarization charges = 0.00940 SCF Done: E(RB3LYP) = -618.027231763 A.U. after 8 cycles NFock= 8 Conv=0.44D-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 0.006634146 0.011888976 -0.004090092 2 6 0.000000023 0.000001816 0.000002287 3 1 -0.000009419 -0.000014583 0.000007889 4 1 -0.000007291 -0.000006473 0.000001037 5 1 -0.000014691 -0.000004926 -0.000003194 6 6 0.000009145 0.000028632 0.000001665 7 1 0.000014145 0.000008634 -0.000007620 8 1 0.000001347 0.000003592 -0.000020539 9 1 0.000005163 0.000005055 -0.000005387 10 6 -0.000004749 -0.000005087 -0.000010851 11 1 0.000006200 0.000001123 0.000004011 12 1 -0.000001980 -0.000007321 0.000010964 13 1 -0.000000177 -0.000000279 0.000002086 14 17 -0.006631863 -0.011899159 0.004107742 ------------------------------------------------------------------- Cartesian Forces: Max 0.011899159 RMS 0.003103518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014228299 RMS 0.001778539 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= -7.69D-06 DEPred=-7.62D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 5.0454D-01 7.7569D-02 Trust test= 1.01D+00 RLast= 2.59D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00415 0.00420 0.02097 0.04921 Eigenvalues --- 0.05160 0.05170 0.06153 0.06164 0.06166 Eigenvalues --- 0.08408 0.08439 0.15541 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16044 Eigenvalues --- 0.16744 0.23729 0.23799 0.29501 0.29776 Eigenvalues --- 0.29806 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.12728257D-08 EMin= 3.65647899D-03 Quartic linear search produced a step of 0.01013. Iteration 1 RMS(Cart)= 0.00030906 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 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 2.79519 0.00000 -0.00001 0.00002 0.00000 2.79520 R2 2.79537 -0.00000 -0.00001 -0.00000 -0.00002 2.79535 R3 2.79560 0.00000 -0.00001 0.00002 0.00001 2.79561 R4 5.47265 -0.01423 0.00000 0.00000 0.00000 5.47265 R5 2.06125 0.00000 0.00000 0.00000 0.00000 2.06125 R6 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R7 2.08885 0.00000 0.00000 -0.00000 0.00000 2.08885 R8 2.06117 0.00000 -0.00000 0.00001 0.00001 2.06118 R9 2.08861 0.00000 0.00000 0.00001 0.00001 2.08862 R10 2.06117 -0.00000 -0.00000 -0.00000 -0.00000 2.06117 R11 2.06119 -0.00000 -0.00000 -0.00000 -0.00000 2.06119 R12 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06116 R13 2.08871 -0.00000 0.00000 -0.00001 -0.00000 2.08870 A1 2.07973 0.00001 0.00001 0.00002 0.00004 2.07977 A2 2.07907 -0.00000 0.00001 -0.00002 -0.00001 2.07906 A3 1.66643 -0.00000 -0.00003 -0.00001 -0.00005 1.66638 A4 2.07827 -0.00000 0.00001 0.00000 0.00001 2.07828 A5 1.66500 -0.00000 -0.00003 -0.00002 -0.00005 1.66495 A6 1.66460 0.00000 -0.00004 0.00003 -0.00001 1.66460 A7 1.96378 -0.00000 0.00000 0.00000 0.00000 1.96378 A8 1.96441 -0.00000 0.00000 -0.00000 0.00000 1.96441 A9 1.84144 0.00000 -0.00001 0.00001 0.00001 1.84144 A10 1.94095 0.00000 0.00001 -0.00000 0.00001 1.94096 A11 1.87242 -0.00000 -0.00001 -0.00000 -0.00001 1.87241 A12 1.87325 -0.00000 -0.00000 -0.00001 -0.00001 1.87324 A13 1.96370 -0.00000 0.00000 -0.00004 -0.00004 1.96366 A14 1.84194 -0.00000 -0.00001 -0.00000 -0.00001 1.84193 A15 1.96459 0.00000 0.00000 0.00004 0.00005 1.96463 A16 1.87185 -0.00000 -0.00000 -0.00005 -0.00005 1.87180 A17 1.94103 0.00000 0.00001 0.00001 0.00002 1.94104 A18 1.87312 0.00000 -0.00000 0.00004 0.00003 1.87315 A19 1.96348 0.00000 0.00000 0.00003 0.00003 1.96352 A20 1.96432 -0.00000 0.00000 -0.00004 -0.00004 1.96429 A21 1.84240 0.00000 -0.00001 0.00002 0.00001 1.84242 A22 1.94045 0.00000 0.00001 -0.00001 -0.00000 1.94045 A23 1.87271 0.00000 -0.00000 0.00004 0.00004 1.87275 A24 1.87298 -0.00000 -0.00000 -0.00004 -0.00005 1.87293 D1 -2.83513 0.00000 0.00006 -0.00010 -0.00004 -2.83517 D2 -0.62558 0.00000 0.00008 -0.00010 -0.00002 -0.62560 D3 1.41190 0.00000 0.00007 -0.00010 -0.00003 1.41187 D4 0.63078 -0.00000 -0.00005 -0.00010 -0.00015 0.63062 D5 2.84032 0.00000 -0.00004 -0.00010 -0.00014 2.84018 D6 -1.40538 -0.00000 -0.00004 -0.00011 -0.00015 -1.40553 D7 -1.10188 -0.00000 0.00001 -0.00012 -0.00012 -1.10200 D8 1.10767 -0.00000 0.00002 -0.00012 -0.00010 1.10756 D9 -3.13804 -0.00000 0.00002 -0.00013 -0.00011 -3.13815 D10 2.83269 -0.00000 -0.00006 -0.00052 -0.00058 2.83211 D11 -1.41476 -0.00001 -0.00007 -0.00060 -0.00067 -1.41543 D12 0.62296 -0.00000 -0.00008 -0.00053 -0.00061 0.62235 D13 -0.63306 0.00000 0.00005 -0.00052 -0.00047 -0.63354 D14 1.40267 -0.00001 0.00004 -0.00060 -0.00056 1.40211 D15 -2.84280 -0.00000 0.00004 -0.00054 -0.00050 -2.84330 D16 1.09862 0.00000 -0.00001 -0.00050 -0.00051 1.09811 D17 3.13435 -0.00000 -0.00002 -0.00058 -0.00059 3.13376 D18 -1.11111 -0.00000 -0.00002 -0.00051 -0.00054 -1.11165 D19 -2.83336 0.00000 0.00005 -0.00043 -0.00038 -2.83374 D20 -0.62480 0.00000 0.00006 -0.00045 -0.00039 -0.62519 D21 1.41289 -0.00000 0.00006 -0.00052 -0.00046 1.41244 D22 0.63227 -0.00000 -0.00006 -0.00044 -0.00051 0.63177 D23 2.84083 -0.00000 -0.00005 -0.00046 -0.00051 2.84032 D24 -1.40466 -0.00001 -0.00006 -0.00052 -0.00058 -1.40524 D25 -1.09964 -0.00000 -0.00001 -0.00044 -0.00045 -1.10009 D26 1.10892 -0.00000 0.00001 -0.00046 -0.00045 1.10846 D27 -3.13657 -0.00000 0.00000 -0.00052 -0.00052 -3.13709 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001071 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.141062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4792 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4792 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4794 -DE/DX = 0.0 ! ! R4 R(1,14) 2.896 -DE/DX = -0.0142 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1054 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1052 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.1598 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.1222 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.4794 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.076 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.3977 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.3747 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5161 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5523 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.5065 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.2085 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2815 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3294 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5116 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.5352 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.5626 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.249 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.2127 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3217 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.4993 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5475 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5619 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.1798 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2981 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.3137 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.441 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.8432 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 80.896 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 36.1408 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.7386 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.5222 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1333 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.4645 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.7962 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 162.3012 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.0599 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.6929 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.2719 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.367 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.8803 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.9461 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.585 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.6622 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.3395 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.7986 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.9528 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 36.2266 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.7676 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.481 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0048 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.5362 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.7124 -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 -0.164172 -0.293410 0.101215 2 6 0 -0.023687 -0.041958 1.552054 3 1 0 1.018519 -0.019570 1.873115 4 1 0 -0.555307 0.854106 1.874711 5 1 0 -0.501988 -0.905548 2.049335 6 6 0 -1.445369 0.027007 -0.565128 7 1 0 -1.345984 0.098137 -1.648986 8 1 0 -2.111688 -0.828823 -0.352635 9 1 0 -1.920052 0.918346 -0.152983 10 6 0 0.781305 -1.216216 -0.564409 11 1 0 0.788888 -1.095718 -1.648441 12 1 0 1.789493 -1.150075 -0.153499 13 1 0 0.404519 -2.232801 -0.349317 14 17 0 1.201821 2.151456 -0.739303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479155 0.000000 3 H 2.147878 1.090768 0.000000 4 H 2.148271 1.090715 1.800067 0.000000 5 H 2.069785 1.105373 1.768602 1.769102 0.000000 6 C 1.479238 2.551155 3.466690 2.725641 2.931731 7 H 2.147834 3.466231 4.243811 3.689594 3.923939 8 H 2.070137 2.933726 3.925182 3.196192 2.892488 9 H 2.148507 2.724984 3.690523 2.445035 3.191818 10 C 1.479376 2.550747 2.725758 3.467286 2.928313 11 H 2.147863 3.466101 3.689469 4.245147 3.921234 12 H 2.148386 2.724785 2.445323 3.691675 3.187971 13 H 2.070658 2.932297 3.196028 3.923846 2.887367 14 Cl 2.924000 3.400477 3.401717 3.406418 4.474901 6 7 8 9 10 6 C 0.000000 7 H 1.090727 0.000000 8 H 1.105251 1.768073 0.000000 9 H 1.090722 1.800090 1.768950 0.000000 10 C 2.550231 2.725655 2.926488 3.467414 0.000000 11 H 2.725065 2.446011 3.188053 3.692046 1.090735 12 H 3.466885 3.691305 3.919448 4.247245 1.090717 13 H 2.928377 3.191657 2.881400 3.920702 1.105295 14 Cl 3.398711 3.396315 4.473357 3.407407 3.398328 11 12 13 14 11 H 0.000000 12 H 1.799727 0.000000 13 H 1.768733 1.768839 0.000000 14 Cl 3.397232 3.404208 4.473196 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): 4.4358467 1.9197921 1.9194317 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 214.4899230084 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.164172 -0.293410 0.101215 2 C 2 1.9255 1.100 -0.023687 -0.041958 1.552054 3 H 3 1.4430 1.100 1.018519 -0.019570 1.873115 4 H 4 1.4430 1.100 -0.555307 0.854106 1.874711 5 H 5 1.4430 1.100 -0.501988 -0.905548 2.049335 6 C 6 1.9255 1.100 -1.445369 0.027007 -0.565128 7 H 7 1.4430 1.100 -1.345984 0.098137 -1.648986 8 H 8 1.4430 1.100 -2.111688 -0.828823 -0.352635 9 H 9 1.4430 1.100 -1.920052 0.918346 -0.152983 10 C 10 1.9255 1.100 0.781305 -1.216216 -0.564409 11 H 11 1.4430 1.100 0.788888 -1.095718 -1.648441 12 H 12 1.4430 1.100 1.789493 -1.150075 -0.153499 13 H 13 1.4430 1.100 0.404519 -2.232801 -0.349317 14 Cl 14 1.9735 1.100 1.201821 2.151456 -0.739303 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006618 0.011853 -0.004070 Rot= 1.000000 0.000001 0.000001 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= 4320000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1199. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1199 406. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1199. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-12 for 700 670. Error on total polarization charges = 0.00941 SCF Done: E(RB3LYP) = -618.026483058 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 0.005793580 0.010381072 -0.003567501 2 6 0.000247621 0.000457447 -0.000386839 3 1 0.000018649 -0.000049124 0.000027978 4 1 -0.000050618 -0.000009464 0.000028514 5 1 -0.000028979 -0.000031058 -0.000081844 6 6 0.000481444 0.000474806 -0.000067657 7 1 -0.000003730 -0.000023836 -0.000040407 8 1 0.000068668 -0.000022762 0.000018236 9 1 -0.000041009 0.000000243 0.000024812 10 6 0.000121414 0.000612478 -0.000066081 11 1 -0.000014287 -0.000029728 -0.000028290 12 1 0.000021763 -0.000032256 0.000041026 13 1 -0.000060080 0.000040144 0.000039995 14 17 -0.006554437 -0.011767962 0.004058057 ------------------------------------------------------------------- Cartesian Forces: Max 0.011767962 RMS 0.002900273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014068148 RMS 0.001761411 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 --- 0.00366 0.00415 0.00420 0.02097 0.04921 Eigenvalues --- 0.05160 0.05170 0.06153 0.06164 0.06166 Eigenvalues --- 0.08408 0.08439 0.15541 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16044 Eigenvalues --- 0.16744 0.23729 0.23800 0.29501 0.29776 Eigenvalues --- 0.29806 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35423 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37491333D-05 EMin= 3.65648073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00221487 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000397 Iteration 3 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 2.79520 -0.00032 0.00000 -0.00126 -0.00126 2.79394 R2 2.79535 -0.00032 0.00000 -0.00126 -0.00126 2.79409 R3 2.79561 -0.00032 0.00000 -0.00117 -0.00117 2.79444 R4 5.52556 -0.01407 0.00000 0.00000 -0.00000 5.52556 R5 2.06125 0.00003 0.00000 0.00001 0.00001 2.06126 R6 2.06115 0.00003 0.00000 -0.00002 -0.00002 2.06113 R7 2.08885 -0.00001 0.00000 0.00026 0.00026 2.08911 R8 2.06118 0.00003 0.00000 0.00000 0.00000 2.06118 R9 2.08862 -0.00001 0.00000 0.00026 0.00026 2.08889 R10 2.06117 0.00003 0.00000 -0.00002 -0.00002 2.06115 R11 2.06119 0.00003 0.00000 -0.00001 -0.00001 2.06118 R12 2.06116 0.00003 0.00000 0.00000 0.00000 2.06116 R13 2.08870 -0.00001 0.00000 0.00024 0.00024 2.08894 A1 2.07977 0.00003 0.00000 0.00118 0.00116 2.08093 A2 2.07906 0.00001 0.00000 0.00092 0.00090 2.07997 A3 1.66638 -0.00007 0.00000 -0.00307 -0.00306 1.66332 A4 2.07828 0.00002 0.00000 0.00101 0.00099 2.07927 A5 1.66495 -0.00007 0.00000 -0.00320 -0.00319 1.66176 A6 1.66460 -0.00007 0.00000 -0.00337 -0.00337 1.66123 A7 1.96378 0.00003 0.00000 0.00019 0.00019 1.96397 A8 1.96441 0.00004 0.00000 0.00041 0.00041 1.96482 A9 1.84144 -0.00014 0.00000 -0.00069 -0.00069 1.84075 A10 1.94096 0.00001 0.00000 0.00084 0.00084 1.94180 A11 1.87241 0.00003 0.00000 -0.00054 -0.00054 1.87186 A12 1.87324 0.00003 0.00000 -0.00039 -0.00039 1.87285 A13 1.96366 0.00003 0.00000 0.00022 0.00022 1.96388 A14 1.84193 -0.00014 0.00000 -0.00070 -0.00070 1.84123 A15 1.96463 0.00005 0.00000 0.00045 0.00045 1.96508 A16 1.87180 0.00003 0.00000 -0.00058 -0.00058 1.87121 A17 1.94104 0.00000 0.00000 0.00083 0.00083 1.94187 A18 1.87315 0.00003 0.00000 -0.00040 -0.00040 1.87275 A19 1.96352 0.00004 0.00000 0.00029 0.00028 1.96380 A20 1.96429 0.00003 0.00000 0.00019 0.00019 1.96448 A21 1.84242 -0.00014 0.00000 -0.00055 -0.00055 1.84187 A22 1.94045 0.00001 0.00000 0.00073 0.00073 1.94118 A23 1.87275 0.00003 0.00000 -0.00040 -0.00040 1.87234 A24 1.87293 0.00003 0.00000 -0.00041 -0.00041 1.87252 D1 -2.83517 0.00008 0.00000 0.00535 0.00535 -2.82982 D2 -0.62560 0.00015 0.00000 0.00699 0.00699 -0.61861 D3 1.41187 0.00011 0.00000 0.00631 0.00632 1.41818 D4 0.63062 -0.00015 0.00000 -0.00544 -0.00544 0.62518 D5 2.84018 -0.00008 0.00000 -0.00379 -0.00379 2.83639 D6 -1.40553 -0.00011 0.00000 -0.00447 -0.00447 -1.41000 D7 -1.10200 -0.00003 0.00000 0.00008 0.00008 -1.10192 D8 1.10756 0.00003 0.00000 0.00172 0.00172 1.10928 D9 -3.13815 0.00000 0.00000 0.00104 0.00104 -3.13710 D10 2.83211 -0.00008 0.00000 -0.00599 -0.00599 2.82612 D11 -1.41543 -0.00012 0.00000 -0.00700 -0.00700 -1.42243 D12 0.62235 -0.00015 0.00000 -0.00767 -0.00767 0.61468 D13 -0.63354 0.00014 0.00000 0.00477 0.00477 -0.62876 D14 1.40211 0.00011 0.00000 0.00376 0.00376 1.40587 D15 -2.84330 0.00008 0.00000 0.00309 0.00310 -2.84020 D16 1.09811 0.00003 0.00000 -0.00079 -0.00079 1.09732 D17 3.13376 -0.00001 0.00000 -0.00180 -0.00180 3.13195 D18 -1.11165 -0.00004 0.00000 -0.00247 -0.00247 -1.11412 D19 -2.83374 0.00008 0.00000 0.00434 0.00434 -2.82940 D20 -0.62519 0.00014 0.00000 0.00573 0.00573 -0.61946 D21 1.41244 0.00011 0.00000 0.00501 0.00501 1.41745 D22 0.63177 -0.00015 0.00000 -0.00646 -0.00646 0.62530 D23 2.84032 -0.00009 0.00000 -0.00508 -0.00508 2.83524 D24 -1.40524 -0.00012 0.00000 -0.00580 -0.00580 -1.41104 D25 -1.10009 -0.00003 0.00000 -0.00100 -0.00100 -1.10108 D26 1.10846 0.00003 0.00000 0.00039 0.00039 1.10885 D27 -3.13709 -0.00000 0.00000 -0.00033 -0.00033 -3.13742 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.007920 0.001800 NO RMS Displacement 0.002215 0.001200 NO Predicted change in Energy=-6.874335D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166386 -0.297056 0.102571 2 6 0 -0.023553 -0.041625 1.551808 3 1 0 1.019121 -0.018515 1.871310 4 1 0 -0.555667 0.854481 1.873492 5 1 0 -0.500554 -0.904601 2.051699 6 6 0 -1.445074 0.027417 -0.565141 7 1 0 -1.343930 0.099905 -1.648747 8 1 0 -2.113086 -0.827968 -0.355458 9 1 0 -1.919383 0.918344 -0.151703 10 6 0 0.781078 -1.215978 -0.564218 11 1 0 0.787921 -1.094590 -1.648152 12 1 0 1.789043 -1.148385 -0.152997 13 1 0 0.406551 -2.233760 -0.350198 14 17 0 1.200219 2.147265 -0.738535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478490 0.000000 3 H 2.147429 1.090773 0.000000 4 H 2.147961 1.090702 1.800579 0.000000 5 H 2.068786 1.105508 1.768361 1.768945 0.000000 6 C 1.478569 2.550875 3.465641 2.724338 2.934047 7 H 2.147395 3.465108 4.241325 3.687399 3.926018 8 H 2.069130 2.936349 3.927395 3.197563 2.898368 9 H 2.148221 2.723539 3.688509 2.442380 3.192364 10 C 1.478754 2.550314 2.724405 3.466428 2.929600 11 H 2.147509 3.465107 3.687547 4.243358 3.922392 12 H 2.147971 2.723377 2.442787 3.689959 3.187848 13 H 2.069801 2.933951 3.196506 3.925289 2.891126 14 Cl 2.924000 3.396252 3.396276 3.402516 4.471233 6 7 8 9 10 6 C 0.000000 7 H 1.090727 0.000000 8 H 1.105391 1.767808 0.000000 9 H 1.090712 1.800591 1.768797 0.000000 10 C 2.549860 2.724593 2.927510 3.466697 0.000000 11 H 2.723615 2.443687 3.187159 3.690631 1.090731 12 H 3.465818 3.689311 3.920494 4.245445 1.090718 13 H 2.930467 3.193181 2.885281 3.922388 1.105420 14 Cl 3.394319 3.390112 4.469536 3.403900 3.393740 11 12 13 14 11 H 0.000000 12 H 1.800174 0.000000 13 H 1.768568 1.768675 0.000000 14 Cl 3.392199 3.398658 4.469238 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): 4.4367738 1.9237334 1.9233291 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 214.6036095865 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.166386 -0.297056 0.102571 2 C 2 1.9255 1.100 -0.023553 -0.041625 1.551808 3 H 3 1.4430 1.100 1.019121 -0.018515 1.871310 4 H 4 1.4430 1.100 -0.555667 0.854481 1.873492 5 H 5 1.4430 1.100 -0.500554 -0.904601 2.051699 6 C 6 1.9255 1.100 -1.445074 0.027417 -0.565141 7 H 7 1.4430 1.100 -1.343930 0.099905 -1.648747 8 H 8 1.4430 1.100 -2.113086 -0.827968 -0.355458 9 H 9 1.4430 1.100 -1.919383 0.918344 -0.151703 10 C 10 1.9255 1.100 0.781078 -1.215978 -0.564218 11 H 11 1.4430 1.100 0.787921 -1.094590 -1.648152 12 H 12 1.4430 1.100 1.789043 -1.148385 -0.152997 13 H 13 1.4430 1.100 0.406551 -2.233760 -0.350198 14 Cl 14 1.9735 1.100 1.200219 2.147265 -0.738535 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001490 -0.002913 0.000843 Rot= 1.000000 0.000071 -0.000012 0.000085 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 4.00D-15 for 1190. Iteration 1 A*A^-1 deviation from orthogonality is 1.28D-15 for 1028 704. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1190. Iteration 1 A^-1*A deviation from orthogonality is 4.91D-13 for 780 669. Error on total polarization charges = 0.00941 SCF Done: E(RB3LYP) = -618.026489986 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 0.006451788 0.011540257 -0.003976115 2 6 0.000002801 -0.000000802 0.000001024 3 1 -0.000009552 -0.000012985 0.000007766 4 1 -0.000007397 -0.000005187 0.000000693 5 1 -0.000017681 -0.000002628 -0.000002803 6 6 0.000006505 0.000023344 0.000001036 7 1 0.000012682 0.000008876 -0.000007889 8 1 0.000000947 0.000006331 -0.000018650 9 1 0.000005694 0.000005842 -0.000006113 10 6 -0.000003911 -0.000001992 -0.000007187 11 1 0.000005456 0.000000561 0.000003886 12 1 -0.000002656 -0.000008758 0.000011101 13 1 -0.000002197 -0.000001240 0.000001521 14 17 -0.006442480 -0.011551620 0.003991730 ------------------------------------------------------------------- Cartesian Forces: Max 0.011551620 RMS 0.003013835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013815889 RMS 0.001726987 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= -6.93D-06 DEPred=-6.87D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0454D-01 7.4013D-02 Trust test= 1.01D+00 RLast= 2.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00415 0.00420 0.02084 0.04914 Eigenvalues --- 0.05154 0.05164 0.06156 0.06169 0.06170 Eigenvalues --- 0.08420 0.08452 0.15539 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16045 Eigenvalues --- 0.16755 0.23801 0.23872 0.29514 0.29778 Eigenvalues --- 0.29808 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23628641D-08 EMin= 3.64943683D-03 Quartic linear search produced a step of 0.00840. Iteration 1 RMS(Cart)= 0.00023697 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 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 2.79394 0.00000 -0.00001 0.00001 0.00000 2.79394 R2 2.79409 -0.00000 -0.00001 0.00000 -0.00001 2.79408 R3 2.79444 0.00000 -0.00001 0.00001 0.00000 2.79444 R4 5.52556 -0.01382 -0.00000 0.00000 0.00000 5.52556 R5 2.06126 -0.00000 0.00000 -0.00000 -0.00000 2.06126 R6 2.06113 -0.00000 -0.00000 0.00000 -0.00000 2.06113 R7 2.08911 0.00000 0.00000 -0.00000 0.00000 2.08911 R8 2.06118 0.00000 0.00000 0.00001 0.00001 2.06118 R9 2.08889 0.00000 0.00000 0.00000 0.00001 2.08889 R10 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06114 R11 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06118 R12 2.06116 0.00000 0.00000 0.00000 0.00000 2.06116 R13 2.08894 -0.00000 0.00000 -0.00000 0.00000 2.08894 A1 2.08093 0.00000 0.00001 0.00000 0.00001 2.08094 A2 2.07997 -0.00000 0.00001 -0.00001 -0.00000 2.07996 A3 1.66332 -0.00000 -0.00003 -0.00003 -0.00005 1.66327 A4 2.07927 0.00000 0.00001 0.00001 0.00001 2.07928 A5 1.66176 -0.00000 -0.00003 -0.00001 -0.00004 1.66172 A6 1.66123 0.00000 -0.00003 0.00004 0.00001 1.66124 A7 1.96397 0.00000 0.00000 0.00001 0.00001 1.96399 A8 1.96482 -0.00000 0.00000 -0.00002 -0.00001 1.96481 A9 1.84075 0.00000 -0.00001 0.00001 0.00001 1.84076 A10 1.94180 0.00000 0.00001 -0.00000 0.00001 1.94181 A11 1.87186 -0.00000 -0.00000 0.00002 0.00001 1.87187 A12 1.87285 -0.00000 -0.00000 -0.00003 -0.00003 1.87282 A13 1.96388 -0.00000 0.00000 -0.00002 -0.00002 1.96385 A14 1.84123 -0.00000 -0.00001 0.00000 -0.00000 1.84122 A15 1.96508 0.00000 0.00000 0.00003 0.00003 1.96512 A16 1.87121 -0.00000 -0.00000 -0.00004 -0.00004 1.87117 A17 1.94187 0.00000 0.00001 0.00000 0.00001 1.94188 A18 1.87275 0.00000 -0.00000 0.00002 0.00002 1.87277 A19 1.96380 0.00000 0.00000 0.00002 0.00002 1.96382 A20 1.96448 -0.00000 0.00000 -0.00003 -0.00002 1.96446 A21 1.84187 0.00000 -0.00000 0.00001 0.00001 1.84188 A22 1.94118 0.00000 0.00001 -0.00000 0.00001 1.94119 A23 1.87234 0.00000 -0.00000 0.00003 0.00003 1.87237 A24 1.87252 -0.00000 -0.00000 -0.00004 -0.00004 1.87248 D1 -2.82982 0.00000 0.00004 -0.00019 -0.00015 -2.82997 D2 -0.61861 0.00000 0.00006 -0.00020 -0.00014 -0.61875 D3 1.41818 -0.00000 0.00005 -0.00023 -0.00017 1.41801 D4 0.62518 -0.00000 -0.00005 -0.00020 -0.00024 0.62494 D5 2.83639 0.00000 -0.00003 -0.00020 -0.00023 2.83616 D6 -1.41000 -0.00000 -0.00004 -0.00023 -0.00027 -1.41027 D7 -1.10192 -0.00000 0.00000 -0.00022 -0.00022 -1.10215 D8 1.10928 -0.00000 0.00001 -0.00023 -0.00021 1.10907 D9 -3.13710 -0.00000 0.00001 -0.00026 -0.00025 -3.13735 D10 2.82612 -0.00000 -0.00005 -0.00038 -0.00043 2.82569 D11 -1.42243 -0.00001 -0.00006 -0.00043 -0.00049 -1.42293 D12 0.61468 -0.00000 -0.00006 -0.00039 -0.00045 0.61422 D13 -0.62876 0.00000 0.00004 -0.00038 -0.00034 -0.62910 D14 1.40587 -0.00000 0.00003 -0.00043 -0.00040 1.40547 D15 -2.84020 -0.00000 0.00003 -0.00039 -0.00036 -2.84056 D16 1.09732 0.00000 -0.00001 -0.00034 -0.00035 1.09697 D17 3.13195 -0.00000 -0.00002 -0.00040 -0.00041 3.13154 D18 -1.11412 0.00000 -0.00002 -0.00035 -0.00037 -1.11450 D19 -2.82940 0.00000 0.00004 -0.00030 -0.00026 -2.82966 D20 -0.61946 0.00000 0.00005 -0.00030 -0.00025 -0.61972 D21 1.41745 -0.00000 0.00004 -0.00035 -0.00031 1.41713 D22 0.62530 -0.00000 -0.00005 -0.00030 -0.00036 0.62495 D23 2.83524 -0.00000 -0.00004 -0.00031 -0.00035 2.83489 D24 -1.41104 -0.00000 -0.00005 -0.00036 -0.00041 -1.41144 D25 -1.10108 -0.00000 -0.00001 -0.00031 -0.00032 -1.10140 D26 1.10885 -0.00000 0.00000 -0.00031 -0.00031 1.10854 D27 -3.13742 -0.00000 -0.00000 -0.00037 -0.00037 -3.13779 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000753 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-6.662281D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4785 -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) 2.924 -DE/DX = -0.0138 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1055 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1054 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2284 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.1733 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.3011 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.1333 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.2119 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.1815 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5275 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.576 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.4673 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.2571 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2498 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.3061 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5218 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.4944 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.591 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.2127 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.2611 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.3008 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5175 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5565 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5315 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2215 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2773 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.2876 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.1368 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.4439 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.256 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 35.8203 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.5133 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -80.7868 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1356 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.5573 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.7427 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.9245 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.4994 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 35.2184 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -36.0255 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.5506 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.7316 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.8716 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.4476 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.8345 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.1127 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.4926 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.2137 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 35.8273 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.4474 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -80.8464 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.0874 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.5327 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.7611 -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 -0.167345 -0.298761 0.103151 2 6 0 -0.024468 -0.043288 1.552377 3 1 0 1.018204 -0.020387 1.871902 4 1 0 -0.556402 0.852946 1.874001 5 1 0 -0.501683 -0.906119 2.052316 6 6 0 -1.446010 0.025775 -0.564568 7 1 0 -1.344754 0.098629 -1.648142 8 1 0 -2.113911 -0.829798 -0.355282 9 1 0 -1.920506 0.916487 -0.150887 10 6 0 0.780119 -1.217681 -0.563643 11 1 0 0.786752 -1.096521 -1.647602 12 1 0 1.788147 -1.149853 -0.152609 13 1 0 0.405812 -2.235477 -0.349311 14 17 0 1.212345 2.168981 -0.745973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478491 0.000000 3 H 2.147439 1.090773 0.000000 4 H 2.147953 1.090702 1.800583 0.000000 5 H 2.068794 1.105509 1.768369 1.768926 0.000000 6 C 1.478566 2.550884 3.465670 2.724377 2.933984 7 H 2.147379 3.465056 4.241278 3.687273 3.926025 8 H 2.069126 2.936585 3.927549 3.197994 2.898557 9 H 2.148240 2.723461 3.688553 2.442333 3.192030 10 C 1.478755 2.550313 2.724349 3.466395 2.929732 11 H 2.147524 3.465147 3.687621 4.243368 3.922463 12 H 2.147957 2.723423 2.442775 3.689886 3.188169 13 H 2.069807 2.933811 3.196160 3.925217 2.891116 14 Cl 2.952000 3.421440 3.418229 3.424132 4.497172 6 7 8 9 10 6 C 0.000000 7 H 1.090730 0.000000 8 H 1.105395 1.767786 0.000000 9 H 1.090709 1.800598 1.768811 0.000000 10 C 2.549869 2.724682 2.927333 3.466758 0.000000 11 H 2.723552 2.443706 3.186703 3.690746 1.090729 12 H 3.465773 3.689227 3.920404 4.245453 1.090720 13 H 2.930673 3.193665 2.885303 3.922500 1.105420 14 Cl 3.419516 3.411601 4.495475 3.426022 3.418997 11 12 13 14 11 H 0.000000 12 H 1.800178 0.000000 13 H 1.768586 1.768649 0.000000 14 Cl 3.414318 3.420277 4.495230 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): 4.4367498 1.8969494 1.8965552 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 213.9404564371 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.167345 -0.298761 0.103151 2 C 2 1.9255 1.100 -0.024468 -0.043288 1.552377 3 H 3 1.4430 1.100 1.018204 -0.020387 1.871902 4 H 4 1.4430 1.100 -0.556402 0.852946 1.874001 5 H 5 1.4430 1.100 -0.501683 -0.906119 2.052316 6 C 6 1.9255 1.100 -1.446010 0.025775 -0.564568 7 H 7 1.4430 1.100 -1.344754 0.098629 -1.648142 8 H 8 1.4430 1.100 -2.113911 -0.829798 -0.355282 9 H 9 1.4430 1.100 -1.920506 0.916487 -0.150887 10 C 10 1.9255 1.100 0.780119 -1.217681 -0.563643 11 H 11 1.4430 1.100 0.786752 -1.096521 -1.647602 12 H 12 1.4430 1.100 1.788147 -1.149853 -0.152609 13 H 13 1.4430 1.100 0.405812 -2.235477 -0.349311 14 Cl 14 1.9735 1.100 1.212345 2.168981 -0.745973 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006619 0.011863 -0.004069 Rot= 1.000000 -0.000003 -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= 4341627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 670 511. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 7.18D-13 for 783 670. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -618.025763766 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 0.005633599 0.010080879 -0.003469610 2 6 0.000235308 0.000433248 -0.000375618 3 1 0.000016975 -0.000050283 0.000031363 4 1 -0.000049829 -0.000005459 0.000028312 5 1 -0.000029427 -0.000027770 -0.000077905 6 6 0.000462841 0.000445583 -0.000057224 7 1 -0.000008045 -0.000027429 -0.000040332 8 1 0.000065452 -0.000019593 0.000017366 9 1 -0.000036837 0.000004537 0.000023261 10 6 0.000114185 0.000591750 -0.000060326 11 1 -0.000015207 -0.000035178 -0.000029132 12 1 0.000023200 -0.000029671 0.000040659 13 1 -0.000058728 0.000037806 0.000037493 14 17 -0.006353487 -0.011398422 0.003931694 ------------------------------------------------------------------- Cartesian Forces: Max 0.011398422 RMS 0.002813029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013628961 RMS 0.001706335 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 --- 0.00365 0.00415 0.00420 0.02084 0.04914 Eigenvalues --- 0.05154 0.05164 0.06156 0.06169 0.06170 Eigenvalues --- 0.08420 0.08452 0.15539 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16045 Eigenvalues --- 0.16755 0.23802 0.23873 0.29514 0.29778 Eigenvalues --- 0.29808 0.34017 0.34021 0.34266 0.34368 Eigenvalues --- 0.34369 0.34369 0.34369 0.34371 0.35426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23593855D-05 EMin= 3.64943905D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00208832 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 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 2.79394 -0.00031 0.00000 -0.00119 -0.00119 2.79275 R2 2.79408 -0.00031 0.00000 -0.00121 -0.00121 2.79287 R3 2.79444 -0.00030 0.00000 -0.00112 -0.00112 2.79332 R4 5.57847 -0.01363 0.00000 0.00000 0.00000 5.57847 R5 2.06126 0.00003 0.00000 0.00001 0.00001 2.06127 R6 2.06113 0.00003 0.00000 -0.00001 -0.00001 2.06112 R7 2.08911 -0.00001 0.00000 0.00024 0.00024 2.08935 R8 2.06118 0.00003 0.00000 0.00001 0.00001 2.06119 R9 2.08889 -0.00001 0.00000 0.00025 0.00025 2.08915 R10 2.06114 0.00003 0.00000 -0.00001 -0.00001 2.06113 R11 2.06118 0.00003 0.00000 -0.00000 -0.00000 2.06118 R12 2.06116 0.00003 0.00000 0.00001 0.00001 2.06118 R13 2.08894 -0.00001 0.00000 0.00022 0.00022 2.08917 A1 2.08094 0.00002 0.00000 0.00105 0.00104 2.08198 A2 2.07996 0.00001 0.00000 0.00085 0.00083 2.08079 A3 1.66327 -0.00006 0.00000 -0.00291 -0.00290 1.66036 A4 2.07928 0.00003 0.00000 0.00095 0.00093 2.08021 A5 1.66172 -0.00007 0.00000 -0.00305 -0.00305 1.65867 A6 1.66124 -0.00007 0.00000 -0.00317 -0.00317 1.65807 A7 1.96399 0.00003 0.00000 0.00025 0.00025 1.96424 A8 1.96481 0.00004 0.00000 0.00039 0.00039 1.96519 A9 1.84076 -0.00014 0.00000 -0.00068 -0.00068 1.84008 A10 1.94181 0.00001 0.00000 0.00082 0.00082 1.94263 A11 1.87187 0.00003 0.00000 -0.00053 -0.00053 1.87134 A12 1.87282 0.00002 0.00000 -0.00042 -0.00042 1.87239 A13 1.96385 0.00004 0.00000 0.00022 0.00022 1.96407 A14 1.84122 -0.00014 0.00000 -0.00067 -0.00067 1.84055 A15 1.96512 0.00004 0.00000 0.00043 0.00043 1.96555 A16 1.87117 0.00002 0.00000 -0.00061 -0.00061 1.87056 A17 1.94188 0.00000 0.00000 0.00079 0.00079 1.94268 A18 1.87277 0.00003 0.00000 -0.00035 -0.00035 1.87243 A19 1.96382 0.00004 0.00000 0.00032 0.00032 1.96415 A20 1.96446 0.00002 0.00000 0.00016 0.00016 1.96462 A21 1.84188 -0.00013 0.00000 -0.00053 -0.00053 1.84135 A22 1.94119 0.00001 0.00000 0.00071 0.00071 1.94190 A23 1.87237 0.00002 0.00000 -0.00039 -0.00039 1.87198 A24 1.87248 0.00003 0.00000 -0.00042 -0.00042 1.87206 D1 -2.82997 0.00007 0.00000 0.00453 0.00453 -2.82544 D2 -0.61875 0.00014 0.00000 0.00617 0.00617 -0.61258 D3 1.41801 0.00011 0.00000 0.00545 0.00545 1.42346 D4 0.62494 -0.00014 0.00000 -0.00572 -0.00572 0.61922 D5 2.83616 -0.00008 0.00000 -0.00408 -0.00408 2.83208 D6 -1.41027 -0.00011 0.00000 -0.00480 -0.00480 -1.41507 D7 -1.10215 -0.00003 0.00000 -0.00051 -0.00051 -1.10265 D8 1.10907 0.00003 0.00000 0.00113 0.00113 1.11020 D9 -3.13735 0.00000 0.00000 0.00041 0.00041 -3.13694 D10 2.82569 -0.00007 0.00000 -0.00560 -0.00560 2.82009 D11 -1.42293 -0.00011 0.00000 -0.00662 -0.00662 -1.42955 D12 0.61422 -0.00014 0.00000 -0.00722 -0.00722 0.60700 D13 -0.62910 0.00014 0.00000 0.00463 0.00463 -0.62447 D14 1.40547 0.00010 0.00000 0.00360 0.00360 1.40908 D15 -2.84056 0.00007 0.00000 0.00301 0.00301 -2.83756 D16 1.09697 0.00003 0.00000 -0.00064 -0.00064 1.09633 D17 3.13154 -0.00001 0.00000 -0.00167 -0.00167 3.12987 D18 -1.11450 -0.00004 0.00000 -0.00227 -0.00227 -1.11676 D19 -2.82966 0.00007 0.00000 0.00362 0.00362 -2.82605 D20 -0.61972 0.00013 0.00000 0.00498 0.00498 -0.61474 D21 1.41713 0.00010 0.00000 0.00424 0.00424 1.42137 D22 0.62495 -0.00014 0.00000 -0.00664 -0.00664 0.61830 D23 2.83489 -0.00008 0.00000 -0.00528 -0.00528 2.82961 D24 -1.41144 -0.00011 0.00000 -0.00602 -0.00602 -1.41746 D25 -1.10140 -0.00003 0.00000 -0.00144 -0.00144 -1.10284 D26 1.10854 0.00003 0.00000 -0.00008 -0.00008 1.10847 D27 -3.13779 -0.00000 0.00000 -0.00082 -0.00082 -3.13861 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.007327 0.001800 NO RMS Displacement 0.002089 0.001200 NO Predicted change in Energy=-6.179495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169425 -0.302219 0.104414 2 6 0 -0.024358 -0.043034 1.552119 3 1 0 1.018711 -0.019976 1.870350 4 1 0 -0.556398 0.853481 1.872761 5 1 0 -0.500850 -0.905035 2.054461 6 6 0 -1.445705 0.026168 -0.564562 7 1 0 -1.342822 0.100272 -1.647903 8 1 0 -2.115198 -0.828984 -0.357956 9 1 0 -1.919838 0.916495 -0.149659 10 6 0 0.779941 -1.217399 -0.563505 11 1 0 0.785555 -1.095749 -1.647413 12 1 0 1.787849 -1.147837 -0.152447 13 1 0 0.408098 -2.236354 -0.349773 14 17 0 1.210739 2.165104 -0.745157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477860 0.000000 3 H 2.147058 1.090778 0.000000 4 H 2.147659 1.090696 1.801084 0.000000 5 H 2.067828 1.105638 1.768132 1.768750 0.000000 6 C 1.477923 2.550560 3.464719 2.723207 2.935842 7 H 2.146968 3.463961 4.239033 3.685222 3.927729 8 H 2.068164 2.938999 3.929533 3.199475 2.903732 9 H 2.147967 2.722056 3.686799 2.439901 3.192121 10 C 1.478163 2.549881 2.722956 3.465507 2.931168 11 H 2.147225 3.464271 3.685961 4.241693 3.923656 12 H 2.147550 2.722174 2.440359 3.688121 3.188658 13 H 2.068985 2.935109 3.195955 3.926448 2.894640 14 Cl 2.952000 3.417428 3.413551 3.420033 4.493679 6 7 8 9 10 6 C 0.000000 7 H 1.090735 0.000000 8 H 1.105528 1.767497 0.000000 9 H 1.090701 1.801084 1.768686 0.000000 10 C 2.549502 2.723655 2.928301 3.466061 0.000000 11 H 2.722092 2.441404 3.185629 3.689382 1.090727 12 H 3.464679 3.687176 3.921438 4.243633 1.090728 13 H 2.932870 3.195416 2.889253 3.924256 1.105539 14 Cl 3.415312 3.405753 4.491809 3.422594 3.414661 11 12 13 14 11 H 0.000000 12 H 1.800619 0.000000 13 H 1.768424 1.768479 0.000000 14 Cl 3.409986 3.414666 4.491480 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): 4.4377126 1.9006202 1.9001959 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 214.0478803506 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.169425 -0.302219 0.104414 2 C 2 1.9255 1.100 -0.024358 -0.043034 1.552119 3 H 3 1.4430 1.100 1.018711 -0.019976 1.870350 4 H 4 1.4430 1.100 -0.556398 0.853481 1.872761 5 H 5 1.4430 1.100 -0.500850 -0.905035 2.054461 6 C 6 1.9255 1.100 -1.445705 0.026168 -0.564562 7 H 7 1.4430 1.100 -1.342822 0.100272 -1.647903 8 H 8 1.4430 1.100 -2.115198 -0.828984 -0.357956 9 H 9 1.4430 1.100 -1.919838 0.916495 -0.149659 10 C 10 1.9255 1.100 0.779941 -1.217399 -0.563505 11 H 11 1.4430 1.100 0.785555 -1.095749 -1.647413 12 H 12 1.4430 1.100 1.787849 -1.147837 -0.152447 13 H 13 1.4430 1.100 0.408098 -2.236354 -0.349773 14 Cl 14 1.9735 1.100 1.210739 2.165104 -0.745157 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001429 -0.002727 0.000812 Rot= 1.000000 0.000052 -0.000010 0.000066 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= 4348848. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1182. Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-15 for 1173 1126. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1190. Iteration 1 A^-1*A deviation from orthogonality is 5.17D-13 for 700 670. Error on total polarization charges = 0.00942 SCF Done: E(RB3LYP) = -618.025769990 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 0.006266873 0.011190360 -0.003858702 2 6 0.000003879 -0.000003825 0.000000522 3 1 -0.000009161 -0.000011226 0.000007196 4 1 -0.000007090 -0.000003482 -0.000000286 5 1 -0.000019337 0.000000318 -0.000002273 6 6 0.000004530 0.000017576 -0.000003084 7 1 0.000010955 0.000007566 -0.000006520 8 1 -0.000000193 0.000009484 -0.000014516 9 1 0.000005520 0.000006743 -0.000005837 10 6 -0.000002144 0.000003782 -0.000006679 11 1 0.000004551 -0.000000873 0.000003978 12 1 -0.000003248 -0.000008754 0.000011373 13 1 -0.000003229 -0.000002754 0.000003227 14 17 -0.006251906 -0.011204915 0.003871600 ------------------------------------------------------------------- Cartesian Forces: Max 0.011204915 RMS 0.002923693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013402436 RMS 0.001675305 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= -6.22D-06 DEPred=-6.18D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 5.0454D-01 7.0218D-02 Trust test= 1.01D+00 RLast= 2.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00416 0.00420 0.02069 0.04907 Eigenvalues --- 0.05148 0.05158 0.06159 0.06173 0.06175 Eigenvalues --- 0.08432 0.08465 0.15537 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16767 0.23869 0.23940 0.29532 0.29776 Eigenvalues --- 0.29803 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34368 0.34369 0.34369 0.34371 0.35428 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 3.63803388D-03 Quartic linear search produced a step of 0.00790. Iteration 1 RMS(Cart)= 0.00020552 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 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 2.79275 0.00000 -0.00001 0.00001 -0.00000 2.79275 R2 2.79287 0.00000 -0.00001 0.00001 0.00000 2.79288 R3 2.79332 -0.00000 -0.00001 -0.00000 -0.00001 2.79332 R4 5.57847 -0.01340 0.00000 0.00000 0.00000 5.57847 R5 2.06127 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R6 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R7 2.08935 0.00000 0.00000 -0.00000 0.00000 2.08936 R8 2.06119 0.00000 0.00000 0.00000 0.00000 2.06119 R9 2.08915 -0.00000 0.00000 0.00000 0.00000 2.08915 R10 2.06113 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R11 2.06118 -0.00000 -0.00000 -0.00000 -0.00000 2.06117 R12 2.06118 0.00000 0.00000 0.00000 0.00000 2.06118 R13 2.08917 0.00000 0.00000 0.00000 0.00001 2.08917 A1 2.08198 -0.00000 0.00001 -0.00002 -0.00001 2.08197 A2 2.08079 -0.00000 0.00001 -0.00000 0.00000 2.08080 A3 1.66036 -0.00000 -0.00002 -0.00001 -0.00003 1.66033 A4 2.08021 0.00000 0.00001 0.00002 0.00003 2.08024 A5 1.65867 -0.00000 -0.00002 -0.00001 -0.00004 1.65863 A6 1.65807 0.00000 -0.00003 0.00002 -0.00001 1.65806 A7 1.96424 0.00000 0.00000 0.00002 0.00002 1.96426 A8 1.96519 -0.00000 0.00000 -0.00003 -0.00002 1.96517 A9 1.84008 0.00000 -0.00001 0.00001 0.00001 1.84009 A10 1.94263 0.00000 0.00001 0.00000 0.00001 1.94263 A11 1.87134 0.00000 -0.00000 0.00003 0.00003 1.87137 A12 1.87239 -0.00000 -0.00000 -0.00004 -0.00004 1.87235 A13 1.96407 -0.00000 0.00000 -0.00001 -0.00000 1.96407 A14 1.84055 0.00000 -0.00001 0.00001 0.00000 1.84056 A15 1.96555 0.00000 0.00000 0.00001 0.00002 1.96557 A16 1.87056 -0.00000 -0.00000 -0.00002 -0.00002 1.87053 A17 1.94268 0.00000 0.00001 0.00000 0.00001 1.94268 A18 1.87243 -0.00000 -0.00000 0.00000 -0.00000 1.87242 A19 1.96415 0.00000 0.00000 0.00002 0.00002 1.96417 A20 1.96462 -0.00000 0.00000 -0.00003 -0.00003 1.96459 A21 1.84135 0.00000 -0.00000 0.00001 0.00000 1.84135 A22 1.94190 0.00000 0.00001 0.00001 0.00001 1.94191 A23 1.87198 0.00000 -0.00000 0.00003 0.00003 1.87200 A24 1.87206 -0.00000 -0.00000 -0.00004 -0.00004 1.87202 D1 -2.82544 0.00000 0.00004 -0.00032 -0.00028 -2.82572 D2 -0.61258 0.00000 0.00005 -0.00032 -0.00027 -0.61285 D3 1.42346 -0.00000 0.00004 -0.00037 -0.00033 1.42313 D4 0.61922 -0.00000 -0.00005 -0.00033 -0.00037 0.61884 D5 2.83208 -0.00000 -0.00003 -0.00033 -0.00036 2.83171 D6 -1.41507 -0.00000 -0.00004 -0.00038 -0.00042 -1.41549 D7 -1.10265 -0.00000 -0.00000 -0.00034 -0.00035 -1.10300 D8 1.11020 -0.00000 0.00001 -0.00035 -0.00034 1.10987 D9 -3.13694 -0.00000 0.00000 -0.00040 -0.00040 -3.13734 D10 2.82009 -0.00000 -0.00004 -0.00014 -0.00018 2.81991 D11 -1.42955 -0.00000 -0.00005 -0.00016 -0.00021 -1.42976 D12 0.60700 -0.00000 -0.00006 -0.00014 -0.00020 0.60680 D13 -0.62447 0.00000 0.00004 -0.00013 -0.00009 -0.62456 D14 1.40908 -0.00000 0.00003 -0.00015 -0.00012 1.40896 D15 -2.83756 -0.00000 0.00002 -0.00013 -0.00011 -2.83767 D16 1.09633 0.00000 -0.00001 -0.00011 -0.00012 1.09621 D17 3.12987 -0.00000 -0.00001 -0.00013 -0.00014 3.12973 D18 -1.11676 0.00000 -0.00002 -0.00012 -0.00014 -1.11690 D19 -2.82605 -0.00000 0.00003 -0.00028 -0.00025 -2.82630 D20 -0.61474 0.00000 0.00004 -0.00028 -0.00024 -0.61498 D21 1.42137 -0.00000 0.00003 -0.00033 -0.00030 1.42107 D22 0.61830 -0.00000 -0.00005 -0.00029 -0.00034 0.61796 D23 2.82961 0.00000 -0.00004 -0.00028 -0.00032 2.82929 D24 -1.41746 -0.00000 -0.00005 -0.00034 -0.00039 -1.41785 D25 -1.10284 -0.00000 -0.00001 -0.00029 -0.00030 -1.10314 D26 1.10847 0.00000 -0.00000 -0.00028 -0.00028 1.10819 D27 -3.13861 -0.00000 -0.00001 -0.00034 -0.00034 -3.13895 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-5.248188D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4779 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4779 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4782 -DE/DX = 0.0 ! ! R4 R(1,14) 2.952 -DE/DX = -0.0134 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1056 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1055 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.2886 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2207 -DE/DX = 0.0 ! ! A3 A(2,1,14) 95.1317 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.1875 -DE/DX = 0.0 ! ! A5 A(6,1,14) 95.0349 -DE/DX = 0.0 ! ! A6 A(10,1,14) 95.0002 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5425 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5974 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.4287 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.3042 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2201 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.2802 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5331 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.4559 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.6178 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.175 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.3071 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2821 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5373 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5642 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5016 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.2624 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2563 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.2612 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.8858 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.0985 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.5581 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 35.4786 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 162.266 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.0775 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.1775 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.6099 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.7335 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.5792 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -81.9072 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 34.7787 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.7794 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.7342 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.5799 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.8148 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.3284 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -63.9857 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.9205 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.2219 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.4387 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 35.4262 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 162.1248 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -81.2146 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.1882 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.5104 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.829 -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 -0.170368 -0.303931 0.104984 2 6 0 -0.025285 -0.044734 1.552685 3 1 0 1.017768 -0.021989 1.870988 4 1 0 -0.557074 0.851961 1.873242 5 1 0 -0.502118 -0.906535 2.055048 6 6 0 -1.446643 0.024504 -0.563982 7 1 0 -1.343727 0.098768 -1.647310 8 1 0 -2.116105 -0.830716 -0.357547 9 1 0 -1.920845 0.914739 -0.148962 10 6 0 0.779025 -1.219064 -0.562952 11 1 0 0.784443 -1.097610 -1.646881 12 1 0 1.786984 -1.149261 -0.152056 13 1 0 0.407414 -2.238049 -0.348944 14 17 0 1.222830 2.186847 -0.752584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477859 0.000000 3 H 2.147074 1.090777 0.000000 4 H 2.147642 1.090697 1.801089 0.000000 5 H 2.067834 1.105639 1.768150 1.768723 0.000000 6 C 1.477926 2.550555 3.464760 2.723249 2.935691 7 H 2.146969 3.463935 4.239064 3.685161 3.927645 8 H 2.068170 2.939095 3.929576 3.199750 2.903673 9 H 2.147979 2.722010 3.686882 2.439902 3.191784 10 C 1.478159 2.549879 2.722875 3.465451 2.931369 11 H 2.147236 3.464308 3.686028 4.241670 3.923777 12 H 2.147528 2.722212 2.440316 3.687998 3.189077 13 H 2.068984 2.934970 3.195552 3.926387 2.894712 14 Cl 2.980000 3.442675 3.435715 3.441648 4.519652 6 7 8 9 10 6 C 0.000000 7 H 1.090737 0.000000 8 H 1.105529 1.767483 0.000000 9 H 1.090700 1.801089 1.768685 0.000000 10 C 2.549522 2.723709 2.928273 3.466093 0.000000 11 H 2.722050 2.441399 3.185403 3.689430 1.090726 12 H 3.464643 3.687100 3.921453 4.243595 1.090729 13 H 2.933073 3.195772 2.889430 3.924392 1.105542 14 Cl 3.440550 3.427510 4.517767 3.444605 3.439935 11 12 13 14 11 H 0.000000 12 H 1.800627 0.000000 13 H 1.768443 1.768456 0.000000 14 Cl 3.432143 3.436353 4.517469 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): 4.4376938 1.8742603 1.8738557 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 213.3928098742 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.170368 -0.303931 0.104984 2 C 2 1.9255 1.100 -0.025285 -0.044734 1.552685 3 H 3 1.4430 1.100 1.017768 -0.021989 1.870988 4 H 4 1.4430 1.100 -0.557074 0.851961 1.873242 5 H 5 1.4430 1.100 -0.502118 -0.906535 2.055048 6 C 6 1.9255 1.100 -1.446643 0.024504 -0.563982 7 H 7 1.4430 1.100 -1.343727 0.098768 -1.647310 8 H 8 1.4430 1.100 -2.116105 -0.830716 -0.357547 9 H 9 1.4430 1.100 -1.920845 0.914739 -0.148962 10 C 10 1.9255 1.100 0.779025 -1.219064 -0.562952 11 H 11 1.4430 1.100 0.784443 -1.097610 -1.646881 12 H 12 1.4430 1.100 1.786984 -1.149261 -0.152056 13 H 13 1.4430 1.100 0.407414 -2.238049 -0.348944 14 Cl 14 1.9735 1.100 1.222830 2.186847 -0.752584 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006619 0.011864 -0.004074 Rot= 1.000000 -0.000007 -0.000000 -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= 4370547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 523. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1035 707. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 531. Iteration 1 A^-1*A deviation from orthogonality is 9.30D-13 for 856 671. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -618.025066427 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 0.005469213 0.009777422 -0.003369112 2 6 0.000222432 0.000404152 -0.000363059 3 1 0.000014660 -0.000051805 0.000036123 4 1 -0.000049740 -0.000000521 0.000027892 5 1 -0.000029217 -0.000023347 -0.000073795 6 6 0.000444553 0.000419685 -0.000054867 7 1 -0.000009561 -0.000026973 -0.000040184 8 1 0.000061838 -0.000016664 0.000018862 9 1 -0.000033439 0.000008340 0.000022682 10 6 0.000108156 0.000576258 -0.000059360 11 1 -0.000017127 -0.000045598 -0.000029455 12 1 0.000024103 -0.000029833 0.000040351 13 1 -0.000056393 0.000035207 0.000037480 14 17 -0.006149477 -0.011026322 0.003806441 ------------------------------------------------------------------- Cartesian Forces: Max 0.011026322 RMS 0.002724884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013186525 RMS 0.001650850 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 --- 0.00364 0.00416 0.00420 0.02069 0.04907 Eigenvalues --- 0.05148 0.05158 0.06159 0.06173 0.06175 Eigenvalues --- 0.08432 0.08465 0.15537 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16767 0.23869 0.23941 0.29532 0.29776 Eigenvalues --- 0.29803 0.34017 0.34021 0.34267 0.34368 Eigenvalues --- 0.34368 0.34369 0.34369 0.34371 0.35428 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11191874D-05 EMin= 3.63803612D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00204254 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000318 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000318 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 2.79275 -0.00029 0.00000 -0.00113 -0.00113 2.79162 R2 2.79288 -0.00029 0.00000 -0.00115 -0.00115 2.79172 R3 2.79332 -0.00029 0.00000 -0.00106 -0.00106 2.79225 R4 5.63138 -0.01319 0.00000 0.00000 0.00000 5.63138 R5 2.06127 0.00003 0.00000 0.00001 0.00001 2.06128 R6 2.06112 0.00003 0.00000 0.00000 0.00000 2.06112 R7 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08958 R8 2.06119 0.00003 0.00000 0.00001 0.00001 2.06121 R9 2.08915 -0.00001 0.00000 0.00024 0.00024 2.08939 R10 2.06112 0.00003 0.00000 -0.00001 -0.00001 2.06112 R11 2.06117 0.00003 0.00000 -0.00000 -0.00000 2.06117 R12 2.06118 0.00004 0.00000 0.00002 0.00002 2.06120 R13 2.08917 -0.00001 0.00000 0.00022 0.00022 2.08939 A1 2.08197 0.00001 0.00000 0.00092 0.00090 2.08287 A2 2.08080 0.00001 0.00000 0.00078 0.00077 2.08156 A3 1.66033 -0.00005 0.00000 -0.00275 -0.00275 1.65758 A4 2.08024 0.00003 0.00000 0.00091 0.00089 2.08114 A5 1.65863 -0.00006 0.00000 -0.00292 -0.00292 1.65572 A6 1.65806 -0.00006 0.00000 -0.00297 -0.00296 1.65510 A7 1.96426 0.00004 0.00000 0.00032 0.00032 1.96458 A8 1.96517 0.00004 0.00000 0.00034 0.00034 1.96551 A9 1.84009 -0.00013 0.00000 -0.00066 -0.00066 1.83943 A10 1.94263 0.00000 0.00000 0.00078 0.00078 1.94341 A11 1.87137 0.00002 0.00000 -0.00050 -0.00050 1.87087 A12 1.87235 0.00002 0.00000 -0.00046 -0.00046 1.87189 A13 1.96407 0.00004 0.00000 0.00024 0.00024 1.96431 A14 1.84056 -0.00013 0.00000 -0.00064 -0.00064 1.83992 A15 1.96557 0.00003 0.00000 0.00040 0.00040 1.96596 A16 1.87053 0.00002 0.00000 -0.00059 -0.00059 1.86994 A17 1.94268 0.00000 0.00000 0.00075 0.00075 1.94343 A18 1.87242 0.00003 0.00000 -0.00033 -0.00033 1.87209 A19 1.96417 0.00005 0.00000 0.00040 0.00040 1.96457 A20 1.96459 0.00002 0.00000 0.00014 0.00014 1.96473 A21 1.84135 -0.00013 0.00000 -0.00054 -0.00054 1.84081 A22 1.94191 0.00000 0.00000 0.00070 0.00070 1.94261 A23 1.87200 0.00002 0.00000 -0.00040 -0.00040 1.87160 A24 1.87202 0.00003 0.00000 -0.00046 -0.00046 1.87156 D1 -2.82572 0.00007 0.00000 0.00364 0.00364 -2.82209 D2 -0.61285 0.00013 0.00000 0.00524 0.00524 -0.60761 D3 1.42313 0.00010 0.00000 0.00447 0.00447 1.42760 D4 0.61884 -0.00014 0.00000 -0.00608 -0.00608 0.61276 D5 2.83171 -0.00007 0.00000 -0.00447 -0.00447 2.82724 D6 -1.41549 -0.00010 0.00000 -0.00524 -0.00525 -1.42074 D7 -1.10300 -0.00004 0.00000 -0.00119 -0.00119 -1.10419 D8 1.10987 0.00003 0.00000 0.00042 0.00042 1.11028 D9 -3.13734 -0.00000 0.00000 -0.00035 -0.00035 -3.13769 D10 2.81991 -0.00007 0.00000 -0.00515 -0.00515 2.81476 D11 -1.42976 -0.00010 0.00000 -0.00612 -0.00612 -1.43588 D12 0.60680 -0.00013 0.00000 -0.00670 -0.00670 0.60010 D13 -0.62456 0.00013 0.00000 0.00454 0.00454 -0.62002 D14 1.40896 0.00010 0.00000 0.00357 0.00357 1.41253 D15 -2.83767 0.00007 0.00000 0.00299 0.00299 -2.83468 D16 1.09621 0.00003 0.00000 -0.00043 -0.00043 1.09578 D17 3.12973 -0.00000 0.00000 -0.00140 -0.00140 3.12833 D18 -1.11690 -0.00003 0.00000 -0.00198 -0.00198 -1.11887 D19 -2.82630 0.00006 0.00000 0.00253 0.00253 -2.82377 D20 -0.61498 0.00013 0.00000 0.00393 0.00393 -0.61105 D21 1.42107 0.00009 0.00000 0.00313 0.00313 1.42420 D22 0.61796 -0.00014 0.00000 -0.00718 -0.00718 0.61078 D23 2.82929 -0.00008 0.00000 -0.00578 -0.00578 2.82351 D24 -1.41785 -0.00011 0.00000 -0.00658 -0.00658 -1.42443 D25 -1.10314 -0.00003 0.00000 -0.00224 -0.00224 -1.10538 D26 1.10819 0.00003 0.00000 -0.00084 -0.00084 1.10735 D27 -3.13895 -0.00000 0.00000 -0.00164 -0.00164 -3.14059 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006651 0.001800 NO RMS Displacement 0.002043 0.001200 NO Predicted change in Energy=-5.559409D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172305 -0.307213 0.106134 2 6 0 -0.025224 -0.044612 1.552410 3 1 0 1.018142 -0.022352 1.869743 4 1 0 -0.556668 0.852656 1.871946 5 1 0 -0.502018 -0.905316 2.056949 6 6 0 -1.446317 0.024903 -0.563983 7 1 0 -1.341924 0.100300 -1.647099 8 1 0 -2.117316 -0.829869 -0.360021 9 1 0 -1.920113 0.914813 -0.147813 10 6 0 0.778924 -1.218726 -0.562893 11 1 0 0.782840 -1.097431 -1.646845 12 1 0 1.786923 -1.146713 -0.152444 13 1 0 0.410155 -2.238835 -0.348733 14 17 0 1.221201 2.183328 -0.751621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477264 0.000000 3 H 2.146772 1.090783 0.000000 4 H 2.147353 1.090699 1.801574 0.000000 5 H 2.066910 1.105759 1.767924 1.768524 0.000000 6 C 1.477316 2.550187 3.463930 2.722205 2.937054 7 H 2.146602 3.462882 4.237113 3.683251 3.928953 8 H 2.067253 2.941237 3.931288 3.201280 2.908028 9 H 2.147712 2.720636 3.685397 2.437678 3.191369 10 C 1.477595 2.549452 2.721443 3.464515 2.933020 11 H 2.147017 3.463615 3.684773 4.240166 3.925030 12 H 2.147137 2.721219 2.438125 3.686197 3.190445 13 H 2.068170 2.935731 3.194383 3.927274 2.897868 14 Cl 2.980000 3.438873 3.431881 3.437239 4.516334 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 H 1.105656 1.767206 0.000000 9 H 1.090697 1.801552 1.768569 0.000000 10 C 2.549178 2.722743 2.929262 3.465412 0.000000 11 H 2.720545 2.439095 3.184087 3.688113 1.090725 12 H 3.463508 3.684931 3.922571 4.241701 1.090741 13 H 2.935529 3.197982 2.893687 3.926323 1.105658 14 Cl 3.436519 3.422060 4.514245 3.441159 3.435869 11 12 13 14 11 H 0.000000 12 H 1.801068 0.000000 13 H 1.768275 1.768262 0.000000 14 Cl 3.428843 3.430485 4.513939 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): 4.4386664 1.8776624 1.8772519 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 213.4938369271 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.172305 -0.307213 0.106134 2 C 2 1.9255 1.100 -0.025224 -0.044612 1.552410 3 H 3 1.4430 1.100 1.018142 -0.022352 1.869743 4 H 4 1.4430 1.100 -0.556668 0.852656 1.871946 5 H 5 1.4430 1.100 -0.502018 -0.905316 2.056949 6 C 6 1.9255 1.100 -1.446317 0.024903 -0.563983 7 H 7 1.4430 1.100 -1.341924 0.100300 -1.647099 8 H 8 1.4430 1.100 -2.117316 -0.829869 -0.360021 9 H 9 1.4430 1.100 -1.920113 0.914813 -0.147813 10 C 10 1.9255 1.100 0.778924 -1.218726 -0.562893 11 H 11 1.4430 1.100 0.782840 -1.097431 -1.646845 12 H 12 1.4430 1.100 1.786923 -1.146713 -0.152444 13 H 13 1.4430 1.100 0.410155 -2.238835 -0.348733 14 Cl 14 1.9735 1.100 1.221201 2.183328 -0.751621 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001370 -0.002532 0.000795 Rot= 1.000000 0.000020 -0.000002 0.000042 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= 4377792. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1198. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 760 469. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1198. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-13 for 703 672. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -618.025072029 A.U. after 8 cycles NFock= 8 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 0.006077413 0.010839080 -0.003743057 2 6 0.000005161 -0.000008912 0.000003015 3 1 -0.000009899 -0.000011162 0.000007531 4 1 -0.000007067 -0.000002137 -0.000001461 5 1 -0.000020759 0.000003696 -0.000001579 6 6 0.000004950 0.000016508 -0.000006792 7 1 0.000011094 0.000006785 -0.000005243 8 1 -0.000001115 0.000011042 -0.000011896 9 1 0.000005567 0.000007175 -0.000005066 10 6 -0.000005570 0.000009180 -0.000012243 11 1 0.000003481 -0.000003493 0.000005233 12 1 -0.000003658 -0.000009069 0.000013725 13 1 -0.000002522 -0.000005217 0.000008343 14 17 -0.006057077 -0.010853476 0.003749490 ------------------------------------------------------------------- Cartesian Forces: Max 0.010853476 RMS 0.002832542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012982467 RMS 0.001622811 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= -5.60D-06 DEPred=-5.56D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 5.0454D-01 6.7626D-02 Trust test= 1.01D+00 RLast= 2.25D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00361 0.00416 0.00420 0.02066 0.04897 Eigenvalues --- 0.05143 0.05152 0.06163 0.06177 0.06179 Eigenvalues --- 0.08443 0.08475 0.15538 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16784 0.23930 0.24003 0.29550 0.29774 Eigenvalues --- 0.29791 0.34017 0.34020 0.34268 0.34368 Eigenvalues --- 0.34368 0.34369 0.34369 0.34370 0.35432 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.40404786D-08 EMin= 3.60823670D-03 Quartic linear search produced a step of 0.00830. Iteration 1 RMS(Cart)= 0.00032153 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 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 2.79162 0.00000 -0.00001 0.00001 0.00000 2.79163 R2 2.79172 0.00000 -0.00001 0.00001 0.00000 2.79172 R3 2.79225 -0.00001 -0.00001 -0.00002 -0.00002 2.79223 R4 5.63138 -0.01298 0.00000 0.00000 0.00000 5.63138 R5 2.06128 -0.00000 0.00000 -0.00000 -0.00000 2.06128 R6 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R7 2.08958 -0.00000 0.00000 -0.00000 -0.00000 2.08958 R8 2.06121 -0.00000 0.00000 -0.00000 -0.00000 2.06121 R9 2.08939 -0.00000 0.00000 -0.00000 0.00000 2.08939 R10 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R11 2.06117 -0.00000 -0.00000 -0.00000 -0.00001 2.06117 R12 2.06120 0.00000 0.00000 0.00000 0.00000 2.06121 R13 2.08939 0.00000 0.00000 0.00001 0.00001 2.08940 A1 2.08287 -0.00001 0.00001 -0.00003 -0.00002 2.08285 A2 2.08156 -0.00000 0.00001 -0.00001 -0.00000 2.08156 A3 1.65758 0.00000 -0.00002 0.00001 -0.00001 1.65757 A4 2.08114 0.00001 0.00001 0.00004 0.00004 2.08118 A5 1.65572 -0.00000 -0.00002 -0.00003 -0.00005 1.65566 A6 1.65510 0.00000 -0.00002 0.00003 0.00000 1.65510 A7 1.96458 0.00000 0.00000 0.00004 0.00004 1.96462 A8 1.96551 -0.00000 0.00000 -0.00004 -0.00004 1.96547 A9 1.83943 0.00000 -0.00001 0.00002 0.00001 1.83944 A10 1.94341 0.00000 0.00001 -0.00000 0.00001 1.94342 A11 1.87087 0.00000 -0.00000 0.00004 0.00003 1.87090 A12 1.87189 -0.00000 -0.00000 -0.00005 -0.00006 1.87184 A13 1.96431 -0.00000 0.00000 -0.00000 0.00000 1.96431 A14 1.83992 0.00000 -0.00001 0.00001 0.00000 1.83992 A15 1.96596 -0.00000 0.00000 0.00000 0.00001 1.96597 A16 1.86994 -0.00000 -0.00000 -0.00000 -0.00001 1.86993 A17 1.94343 0.00000 0.00001 0.00000 0.00001 1.94344 A18 1.87209 -0.00000 -0.00000 -0.00001 -0.00001 1.87208 A19 1.96457 0.00000 0.00000 0.00005 0.00005 1.96462 A20 1.96473 -0.00001 0.00000 -0.00005 -0.00005 1.96468 A21 1.84081 -0.00000 -0.00000 -0.00001 -0.00001 1.84080 A22 1.94261 0.00000 0.00001 0.00002 0.00002 1.94263 A23 1.87160 0.00000 -0.00000 0.00005 0.00005 1.87165 A24 1.87156 -0.00000 -0.00000 -0.00006 -0.00006 1.87150 D1 -2.82209 0.00000 0.00003 -0.00049 -0.00046 -2.82254 D2 -0.60761 0.00000 0.00004 -0.00049 -0.00045 -0.60806 D3 1.42760 -0.00000 0.00004 -0.00056 -0.00053 1.42707 D4 0.61276 -0.00000 -0.00005 -0.00049 -0.00054 0.61223 D5 2.82724 -0.00000 -0.00004 -0.00049 -0.00053 2.82671 D6 -1.42074 -0.00001 -0.00004 -0.00056 -0.00060 -1.42134 D7 -1.10419 -0.00000 -0.00001 -0.00052 -0.00053 -1.10472 D8 1.11028 -0.00000 0.00000 -0.00052 -0.00052 1.10976 D9 -3.13769 -0.00001 -0.00000 -0.00060 -0.00060 -3.13829 D10 2.81476 -0.00000 -0.00004 -0.00006 -0.00010 2.81466 D11 -1.43588 -0.00000 -0.00005 -0.00005 -0.00010 -1.43598 D12 0.60010 -0.00000 -0.00006 -0.00006 -0.00011 0.59999 D13 -0.62002 0.00000 0.00004 -0.00006 -0.00003 -0.62005 D14 1.41253 -0.00000 0.00003 -0.00006 -0.00003 1.41250 D15 -2.83468 -0.00000 0.00002 -0.00007 -0.00004 -2.83472 D16 1.09578 0.00000 -0.00000 -0.00004 -0.00005 1.09574 D17 3.12833 0.00000 -0.00001 -0.00004 -0.00005 3.12828 D18 -1.11887 -0.00000 -0.00002 -0.00005 -0.00006 -1.11894 D19 -2.82377 -0.00000 0.00002 -0.00054 -0.00052 -2.82429 D20 -0.61105 0.00000 0.00003 -0.00052 -0.00048 -0.61153 D21 1.42420 -0.00001 0.00003 -0.00062 -0.00059 1.42361 D22 0.61078 -0.00000 -0.00006 -0.00053 -0.00059 0.61020 D23 2.82351 0.00000 -0.00005 -0.00050 -0.00055 2.82296 D24 -1.42443 -0.00001 -0.00005 -0.00060 -0.00066 -1.42509 D25 -1.10538 -0.00000 -0.00002 -0.00052 -0.00053 -1.10591 D26 1.10735 0.00000 -0.00001 -0.00049 -0.00050 1.10685 D27 -3.14059 -0.00000 -0.00001 -0.00059 -0.00061 -3.14120 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001056 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-1.239863D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4773 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4773 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4776 -DE/DX = 0.0 ! ! R4 R(1,14) 2.98 -DE/DX = -0.013 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1058 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0907 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1057 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0907 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3398 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.2648 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.9724 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.2404 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.8655 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.83 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.562 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6154 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.3915 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.3492 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1928 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.2515 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5466 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.4196 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.6415 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1398 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.3504 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.263 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.5618 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5707 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.4705 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3034 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.235 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.2327 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.6936 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.8136 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.7954 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 35.1088 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.9888 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.4022 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.2654 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.6146 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.7765 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 161.2738 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -82.2699 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 34.3833 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.5245 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.9319 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.4149 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.7837 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.2401 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.1067 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.7903 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.0103 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.6006 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 34.9952 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 161.7752 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -81.6138 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.3336 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.4464 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) -179.9426 -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 -0.173239 -0.308928 0.106685 2 6 0 -0.026167 -0.046361 1.552971 3 1 0 1.017165 -0.024584 1.870441 4 1 0 -0.557235 0.851168 1.872400 5 1 0 -0.503479 -0.906785 2.057496 6 6 0 -1.447245 0.023250 -0.563412 7 1 0 -1.342840 0.098773 -1.646517 8 1 0 -2.118241 -0.831553 -0.359564 9 1 0 -1.921070 0.913098 -0.147141 10 6 0 0.778027 -1.220367 -0.562361 11 1 0 0.781599 -1.099439 -1.646353 12 1 0 1.786116 -1.147931 -0.152201 13 1 0 0.409648 -2.240519 -0.347700 14 17 0 1.233260 2.205110 -0.759015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477265 0.000000 3 H 2.146799 1.090781 0.000000 4 H 2.147330 1.090700 1.801577 0.000000 5 H 2.066919 1.105758 1.767945 1.768488 0.000000 6 C 1.477317 2.550173 3.463993 2.722269 2.936804 7 H 2.146604 3.462862 4.237197 3.683213 3.928790 8 H 2.067259 2.941273 3.931271 3.201555 2.907799 9 H 2.147718 2.720588 3.685527 2.437710 3.190919 10 C 1.477582 2.549440 2.721325 3.464425 2.933299 11 H 2.147037 3.463688 3.684921 4.240162 3.925180 12 H 2.147095 2.721293 2.438088 3.686014 3.191106 13 H 2.068156 2.935440 3.193680 3.927115 2.897864 14 Cl 3.008000 3.464182 3.454312 3.458811 4.542344 6 7 8 9 10 6 C 0.000000 7 H 1.090744 0.000000 8 H 1.105657 1.767201 0.000000 9 H 1.090698 1.801556 1.768561 0.000000 10 C 2.549200 2.722793 2.929278 3.465430 0.000000 11 H 2.720467 2.439048 3.183813 3.688139 1.090722 12 H 3.463435 3.684782 3.922639 4.241591 1.090743 13 H 2.935854 3.198504 2.894054 3.926548 1.105664 14 Cl 3.461775 3.443924 4.540203 3.463161 3.461185 11 12 13 14 11 H 0.000000 12 H 1.801082 0.000000 13 H 1.768307 1.768228 0.000000 14 Cl 3.451292 3.452066 4.539949 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): 4.4386658 1.8517236 1.8513359 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 212.8468295219 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.173239 -0.308928 0.106685 2 C 2 1.9255 1.100 -0.026167 -0.046361 1.552971 3 H 3 1.4430 1.100 1.017165 -0.024584 1.870441 4 H 4 1.4430 1.100 -0.557235 0.851168 1.872400 5 H 5 1.4430 1.100 -0.503479 -0.906785 2.057496 6 C 6 1.9255 1.100 -1.447245 0.023250 -0.563412 7 H 7 1.4430 1.100 -1.342840 0.098773 -1.646517 8 H 8 1.4430 1.100 -2.118241 -0.831553 -0.359564 9 H 9 1.4430 1.100 -1.921070 0.913098 -0.147141 10 C 10 1.9255 1.100 0.778027 -1.220367 -0.562361 11 H 11 1.4430 1.100 0.781599 -1.099439 -1.646353 12 H 12 1.4430 1.100 1.786116 -1.147931 -0.152201 13 H 13 1.4430 1.100 0.409648 -2.240519 -0.347700 14 Cl 14 1.9735 1.100 1.233260 2.205110 -0.759015 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006614 0.011874 -0.004079 Rot= 1.000000 -0.000014 0.000001 -0.000012 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= 4414107. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 525. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 851 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 4.06D-13 for 860 673. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -618.024391387 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 0.005300759 0.009470591 -0.003266999 2 6 0.000213895 0.000377857 -0.000348887 3 1 0.000013140 -0.000054706 0.000039819 4 1 -0.000050670 0.000003008 0.000026907 5 1 -0.000030199 -0.000018496 -0.000069649 6 6 0.000424436 0.000401225 -0.000054467 7 1 -0.000008467 -0.000025735 -0.000040192 8 1 0.000058521 -0.000014792 0.000018413 9 1 -0.000031406 0.000010351 0.000022352 10 6 0.000100694 0.000562969 -0.000066864 11 1 -0.000017837 -0.000058196 -0.000029010 12 1 0.000023403 -0.000034964 0.000041572 13 1 -0.000052228 0.000032105 0.000040776 14 17 -0.005944039 -0.010651218 0.003686230 ------------------------------------------------------------------- Cartesian Forces: Max 0.010651218 RMS 0.002636074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012742361 RMS 0.001595145 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 --- 0.00361 0.00416 0.00420 0.02066 0.04897 Eigenvalues --- 0.05143 0.05152 0.06163 0.06177 0.06179 Eigenvalues --- 0.08443 0.08475 0.15538 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16784 0.23931 0.24003 0.29550 0.29774 Eigenvalues --- 0.29791 0.34017 0.34020 0.34268 0.34368 Eigenvalues --- 0.34368 0.34369 0.34369 0.34370 0.35432 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01126918D-05 EMin= 3.60823938D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00219236 RMS(Int)= 0.00000477 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 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 2.79163 -0.00027 0.00000 -0.00106 -0.00106 2.79057 R2 2.79172 -0.00028 0.00000 -0.00109 -0.00109 2.79063 R3 2.79223 -0.00027 0.00000 -0.00101 -0.00101 2.79121 R4 5.68430 -0.01274 0.00000 0.00000 0.00000 5.68430 R5 2.06128 0.00003 0.00000 0.00001 0.00001 2.06129 R6 2.06112 0.00003 0.00000 0.00002 0.00002 2.06115 R7 2.08958 -0.00001 0.00000 0.00020 0.00020 2.08978 R8 2.06121 0.00003 0.00000 0.00002 0.00002 2.06122 R9 2.08939 -0.00001 0.00000 0.00023 0.00023 2.08962 R10 2.06112 0.00003 0.00000 0.00000 0.00000 2.06112 R11 2.06117 0.00003 0.00000 -0.00001 -0.00001 2.06116 R12 2.06121 0.00003 0.00000 0.00003 0.00003 2.06124 R13 2.08940 -0.00001 0.00000 0.00022 0.00022 2.08962 A1 2.08285 0.00001 0.00000 0.00080 0.00078 2.08363 A2 2.08156 0.00001 0.00000 0.00070 0.00069 2.08225 A3 1.65757 -0.00006 0.00000 -0.00266 -0.00266 1.65491 A4 2.08118 0.00003 0.00000 0.00088 0.00087 2.08205 A5 1.65566 -0.00006 0.00000 -0.00281 -0.00281 1.65285 A6 1.65510 -0.00005 0.00000 -0.00269 -0.00269 1.65241 A7 1.96462 0.00004 0.00000 0.00038 0.00038 1.96500 A8 1.96547 0.00003 0.00000 0.00027 0.00027 1.96575 A9 1.83944 -0.00012 0.00000 -0.00061 -0.00061 1.83883 A10 1.94342 0.00000 0.00000 0.00074 0.00074 1.94416 A11 1.87090 0.00002 0.00000 -0.00046 -0.00046 1.87044 A12 1.87184 0.00002 0.00000 -0.00051 -0.00051 1.87133 A13 1.96431 0.00004 0.00000 0.00025 0.00025 1.96456 A14 1.83992 -0.00013 0.00000 -0.00062 -0.00062 1.83930 A15 1.96597 0.00003 0.00000 0.00038 0.00038 1.96635 A16 1.86993 0.00002 0.00000 -0.00056 -0.00056 1.86938 A17 1.94344 0.00000 0.00000 0.00071 0.00071 1.94415 A18 1.87208 0.00002 0.00000 -0.00033 -0.00033 1.87175 A19 1.96462 0.00006 0.00000 0.00055 0.00055 1.96517 A20 1.96468 0.00002 0.00000 0.00011 0.00011 1.96480 A21 1.84080 -0.00013 0.00000 -0.00060 -0.00060 1.84019 A22 1.94263 0.00000 0.00000 0.00072 0.00072 1.94335 A23 1.87165 0.00001 0.00000 -0.00039 -0.00039 1.87126 A24 1.87150 0.00002 0.00000 -0.00057 -0.00057 1.87093 D1 -2.82254 0.00006 0.00000 0.00263 0.00263 -2.81991 D2 -0.60806 0.00013 0.00000 0.00418 0.00418 -0.60387 D3 1.42707 0.00009 0.00000 0.00335 0.00335 1.43042 D4 0.61223 -0.00013 0.00000 -0.00658 -0.00658 0.60565 D5 2.82671 -0.00006 0.00000 -0.00502 -0.00502 2.82169 D6 -1.42134 -0.00010 0.00000 -0.00586 -0.00586 -1.42720 D7 -1.10472 -0.00004 0.00000 -0.00204 -0.00204 -1.10676 D8 1.10976 0.00003 0.00000 -0.00049 -0.00049 1.10928 D9 -3.13829 -0.00001 0.00000 -0.00132 -0.00132 -3.13961 D10 2.81466 -0.00006 0.00000 -0.00486 -0.00486 2.80980 D11 -1.43598 -0.00010 0.00000 -0.00578 -0.00578 -1.44176 D12 0.59999 -0.00013 0.00000 -0.00636 -0.00636 0.59363 D13 -0.62005 0.00012 0.00000 0.00431 0.00432 -0.61573 D14 1.41250 0.00009 0.00000 0.00340 0.00340 1.41590 D15 -2.83472 0.00006 0.00000 0.00282 0.00282 -2.83190 D16 1.09574 0.00004 0.00000 -0.00028 -0.00028 1.09546 D17 3.12828 0.00000 0.00000 -0.00119 -0.00119 3.12708 D18 -1.11894 -0.00003 0.00000 -0.00177 -0.00177 -1.12071 D19 -2.82429 0.00005 0.00000 0.00111 0.00111 -2.82318 D20 -0.61153 0.00012 0.00000 0.00264 0.00264 -0.60889 D21 1.42361 0.00008 0.00000 0.00165 0.00165 1.42526 D22 0.61020 -0.00014 0.00000 -0.00808 -0.00808 0.60212 D23 2.82296 -0.00007 0.00000 -0.00655 -0.00655 2.81641 D24 -1.42509 -0.00010 0.00000 -0.00754 -0.00754 -1.43263 D25 -1.10591 -0.00004 0.00000 -0.00342 -0.00342 -1.10933 D26 1.10685 0.00003 0.00000 -0.00188 -0.00188 1.10496 D27 -3.14120 -0.00001 0.00000 -0.00287 -0.00287 3.13911 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.006355 0.001800 NO RMS Displacement 0.002193 0.001200 NO Predicted change in Energy=-5.056162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.175039 -0.312045 0.107697 2 6 0 -0.026137 -0.046387 1.552657 3 1 0 1.017421 -0.025887 1.869496 4 1 0 -0.556274 0.852098 1.870983 5 1 0 -0.504251 -0.905347 2.059152 6 6 0 -1.446894 0.023682 -0.563447 7 1 0 -1.341113 0.100370 -1.646347 8 1 0 -2.119337 -0.830710 -0.362002 9 1 0 -1.920346 0.913177 -0.145997 10 6 0 0.777991 -1.219989 -0.562405 11 1 0 0.779398 -1.100162 -1.646521 12 1 0 1.786327 -1.144688 -0.153323 13 1 0 0.413011 -2.241224 -0.346487 14 17 0 1.231542 2.202042 -0.757726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476705 0.000000 3 H 2.146575 1.090789 0.000000 4 H 2.147032 1.090712 1.802047 0.000000 5 H 2.066050 1.105866 1.767739 1.768255 0.000000 6 C 1.476740 2.549776 3.463310 2.721383 2.937634 7 H 2.146272 3.461838 4.235536 3.681396 3.929698 8 H 2.066379 2.943224 3.932756 3.203315 2.911367 9 H 2.147470 2.719231 3.684362 2.435699 3.189833 10 C 1.477046 2.549010 2.719806 3.463406 2.935252 11 H 2.146942 3.463246 3.684168 4.238888 3.926540 12 H 2.146714 2.720599 2.436130 3.684121 3.193599 13 H 2.067321 2.935457 3.191177 3.927509 2.900523 14 Cl 3.008000 3.460500 3.451349 3.453801 4.539123 6 7 8 9 10 6 C 0.000000 7 H 1.090753 0.000000 8 H 1.105779 1.766943 0.000000 9 H 1.090698 1.802004 1.768445 0.000000 10 C 2.548888 2.721925 2.930223 3.464797 0.000000 11 H 2.718906 2.436769 3.182021 3.686967 1.090719 12 H 3.462225 3.682413 3.923816 4.239609 1.090760 13 H 2.938727 3.201507 2.898720 3.928740 1.105781 14 Cl 3.457891 3.438782 4.536802 3.459737 3.457478 11 12 13 14 11 H 0.000000 12 H 1.801535 0.000000 13 H 1.768149 1.767965 0.000000 14 Cl 3.449485 3.445822 4.536708 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): 4.4396290 1.8548733 1.8544990 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 212.9415920370 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.175039 -0.312045 0.107697 2 C 2 1.9255 1.100 -0.026137 -0.046387 1.552657 3 H 3 1.4430 1.100 1.017421 -0.025887 1.869496 4 H 4 1.4430 1.100 -0.556274 0.852098 1.870983 5 H 5 1.4430 1.100 -0.504251 -0.905347 2.059152 6 C 6 1.9255 1.100 -1.446894 0.023682 -0.563447 7 H 7 1.4430 1.100 -1.341113 0.100370 -1.646347 8 H 8 1.4430 1.100 -2.119337 -0.830710 -0.362002 9 H 9 1.4430 1.100 -1.920346 0.913177 -0.145997 10 C 10 1.9255 1.100 0.777991 -1.219989 -0.562405 11 H 11 1.4430 1.100 0.779398 -1.100162 -1.646521 12 H 12 1.4430 1.100 1.786327 -1.144688 -0.153323 13 H 13 1.4430 1.100 0.413011 -2.241224 -0.346487 14 Cl 14 1.9735 1.100 1.231542 2.202042 -0.757726 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001337 -0.002308 0.000823 Rot= 1.000000 -0.000034 0.000012 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= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1209. Iteration 1 A*A^-1 deviation from orthogonality is 1.39D-15 for 673 513. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-13 for 859 673. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -618.024396505 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 0.005885570 0.010488356 -0.003628586 2 6 0.000010530 -0.000012812 0.000007314 3 1 -0.000011405 -0.000012591 0.000007694 4 1 -0.000007549 -0.000001615 -0.000003042 5 1 -0.000023842 0.000006834 -0.000000824 6 6 0.000003383 0.000019768 -0.000006771 7 1 0.000012547 0.000006401 -0.000005099 8 1 -0.000001223 0.000011044 -0.000013384 9 1 0.000006338 0.000007125 -0.000004866 10 6 -0.000014353 0.000008780 -0.000020609 11 1 0.000002564 -0.000007279 0.000007088 12 1 -0.000003476 -0.000009695 0.000017080 13 1 -0.000000440 -0.000007541 0.000014264 14 17 -0.005858645 -0.010496774 0.003629740 ------------------------------------------------------------------- Cartesian Forces: Max 0.010496774 RMS 0.002740773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012557092 RMS 0.001569643 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= -5.12D-06 DEPred=-5.06D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 5.0454D-01 6.8184D-02 Trust test= 1.01D+00 RLast= 2.27D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00415 0.00420 0.02094 0.04881 Eigenvalues --- 0.05136 0.05145 0.06167 0.06181 0.06185 Eigenvalues --- 0.08451 0.08485 0.15544 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16814 0.23986 0.24060 0.29586 0.29769 Eigenvalues --- 0.29787 0.34017 0.34020 0.34269 0.34368 Eigenvalues --- 0.34368 0.34369 0.34369 0.34370 0.35442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.74678636D-08 EMin= 3.51722715D-03 Quartic linear search produced a step of 0.01298. Iteration 1 RMS(Cart)= 0.00055103 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000025 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 2.79057 0.00001 -0.00001 0.00002 0.00000 2.79057 R2 2.79063 0.00000 -0.00001 0.00001 -0.00001 2.79063 R3 2.79121 -0.00001 -0.00001 -0.00003 -0.00004 2.79117 R4 5.68430 -0.01256 0.00000 0.00000 0.00000 5.68430 R5 2.06129 -0.00000 0.00000 -0.00000 -0.00000 2.06129 R6 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R7 2.08978 -0.00000 0.00000 -0.00001 -0.00001 2.08978 R8 2.06122 -0.00000 0.00000 -0.00000 -0.00000 2.06122 R9 2.08962 0.00000 0.00000 -0.00000 0.00000 2.08962 R10 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R11 2.06116 -0.00000 -0.00000 -0.00001 -0.00001 2.06115 R12 2.06124 0.00000 0.00000 0.00001 0.00001 2.06125 R13 2.08962 0.00001 0.00000 0.00001 0.00002 2.08964 A1 2.08363 -0.00000 0.00001 -0.00003 -0.00002 2.08362 A2 2.08225 -0.00000 0.00001 -0.00002 -0.00001 2.08224 A3 1.65491 -0.00000 -0.00003 -0.00003 -0.00007 1.65484 A4 2.08205 0.00001 0.00001 0.00004 0.00005 2.08210 A5 1.65285 -0.00000 -0.00004 -0.00004 -0.00007 1.65278 A6 1.65241 0.00001 -0.00003 0.00010 0.00007 1.65248 A7 1.96500 0.00000 0.00000 0.00005 0.00005 1.96505 A8 1.96575 -0.00001 0.00000 -0.00006 -0.00006 1.96569 A9 1.83883 0.00001 -0.00001 0.00003 0.00002 1.83884 A10 1.94416 0.00000 0.00001 -0.00001 0.00000 1.94416 A11 1.87044 0.00000 -0.00001 0.00006 0.00005 1.87050 A12 1.87133 -0.00000 -0.00001 -0.00006 -0.00007 1.87126 A13 1.96456 -0.00000 0.00000 -0.00001 -0.00000 1.96455 A14 1.83930 0.00000 -0.00001 0.00001 -0.00000 1.83930 A15 1.96635 -0.00000 0.00000 0.00001 0.00001 1.96636 A16 1.86938 -0.00000 -0.00001 -0.00000 -0.00001 1.86937 A17 1.94415 0.00000 0.00001 -0.00000 0.00001 1.94416 A18 1.87175 -0.00000 -0.00000 -0.00000 -0.00001 1.87174 A19 1.96517 0.00001 0.00001 0.00009 0.00010 1.96527 A20 1.96480 -0.00001 0.00000 -0.00008 -0.00007 1.96472 A21 1.84019 -0.00000 -0.00001 -0.00002 -0.00003 1.84016 A22 1.94335 0.00000 0.00001 0.00002 0.00003 1.94338 A23 1.87126 0.00000 -0.00001 0.00007 0.00007 1.87133 A24 1.87093 -0.00000 -0.00001 -0.00010 -0.00010 1.87083 D1 -2.81991 0.00000 0.00003 -0.00072 -0.00069 -2.82060 D2 -0.60387 0.00000 0.00005 -0.00074 -0.00068 -0.60456 D3 1.43042 -0.00000 0.00004 -0.00083 -0.00079 1.42964 D4 0.60565 0.00000 -0.00009 -0.00069 -0.00078 0.60487 D5 2.82169 0.00000 -0.00007 -0.00071 -0.00078 2.82091 D6 -1.42720 -0.00001 -0.00008 -0.00080 -0.00088 -1.42808 D7 -1.10676 -0.00001 -0.00003 -0.00079 -0.00081 -1.10758 D8 1.10928 -0.00000 -0.00001 -0.00080 -0.00081 1.10847 D9 -3.13961 -0.00001 -0.00002 -0.00090 -0.00091 -3.14052 D10 2.80980 -0.00000 -0.00006 -0.00017 -0.00024 2.80956 D11 -1.44176 -0.00000 -0.00008 -0.00018 -0.00025 -1.44201 D12 0.59363 -0.00000 -0.00008 -0.00017 -0.00025 0.59338 D13 -0.61573 -0.00000 0.00006 -0.00021 -0.00015 -0.61589 D14 1.41590 -0.00000 0.00004 -0.00021 -0.00017 1.41572 D15 -2.83190 -0.00000 0.00004 -0.00021 -0.00017 -2.83207 D16 1.09546 0.00001 -0.00000 -0.00011 -0.00011 1.09535 D17 3.12708 0.00000 -0.00002 -0.00011 -0.00013 3.12696 D18 -1.12071 0.00000 -0.00002 -0.00011 -0.00013 -1.12084 D19 -2.82318 -0.00000 0.00001 -0.00100 -0.00099 -2.82417 D20 -0.60889 0.00000 0.00003 -0.00095 -0.00092 -0.60981 D21 1.42526 -0.00001 0.00002 -0.00112 -0.00110 1.42416 D22 0.60212 -0.00000 -0.00010 -0.00096 -0.00107 0.60105 D23 2.81641 0.00000 -0.00009 -0.00091 -0.00100 2.81541 D24 -1.43263 -0.00001 -0.00010 -0.00108 -0.00118 -1.43381 D25 -1.10933 -0.00000 -0.00004 -0.00098 -0.00103 -1.11036 D26 1.10496 0.00000 -0.00002 -0.00094 -0.00096 1.10400 D27 3.13911 -0.00001 -0.00004 -0.00110 -0.00114 3.13797 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001667 0.001800 YES RMS Displacement 0.000551 0.001200 YES Predicted change in Energy=-3.457307D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4767 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4767 -DE/DX = 0.0 ! ! R3 R(1,10) 1.477 -DE/DX = 0.0 ! ! R4 R(1,14) 3.008 -DE/DX = -0.0126 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0907 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1058 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1058 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.3835 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.3043 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.8192 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.2926 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.7016 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.6763 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.5862 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6289 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.357 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.3919 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1686 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.2194 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5608 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.3843 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.6634 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.1073 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.3916 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2432 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.596 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5746 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.4353 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.3458 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2155 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.1964 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.5692 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.5994 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.9571 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 34.701 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 161.6708 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -81.7727 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -63.4129 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 63.5569 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) -179.8865 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.9895 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -82.6069 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 34.0126 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.2788 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.1248 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.2557 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.7652 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 179.1688 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.2118 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -161.7565 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -34.8869 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.6613 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 34.4988 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 161.3684 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -82.0834 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -63.5599 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 63.3098 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 179.858 -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 -0.175973 -0.313772 0.108223 2 6 0 -0.027077 -0.048175 1.553198 3 1 0 1.016433 -0.028408 1.870234 4 1 0 -0.556628 0.850714 1.871366 5 1 0 -0.505969 -0.906710 2.059670 6 6 0 -1.447808 0.022057 -0.562901 7 1 0 -1.341973 0.099016 -1.645775 8 1 0 -2.120212 -0.832429 -0.361711 9 1 0 -1.921345 0.911414 -0.145251 10 6 0 0.777085 -1.221639 -0.561896 11 1 0 0.777859 -1.102535 -1.646088 12 1 0 1.785594 -1.145594 -0.153365 13 1 0 0.412773 -2.242922 -0.345031 14 17 0 1.243541 2.223915 -0.764944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476707 0.000000 3 H 2.146613 1.090786 0.000000 4 H 2.146998 1.090714 1.802048 0.000000 5 H 2.066063 1.105864 1.767769 1.768209 0.000000 6 C 1.476737 2.549761 3.463405 2.721494 2.937268 7 H 2.146266 3.461798 4.235638 3.681318 3.929467 8 H 2.066375 2.943322 3.932756 3.203810 2.911080 9 H 2.147476 2.719153 3.684560 2.435751 3.189129 10 C 1.477025 2.548984 2.719622 3.463265 2.935646 11 H 2.146987 3.463384 3.684452 4.238930 3.926730 12 H 2.146649 2.720746 2.436117 3.683855 3.194659 13 H 2.067288 2.934903 3.189965 3.927179 2.900368 14 Cl 3.036000 3.485777 3.474003 3.475114 4.565089 6 7 8 9 10 6 C 0.000000 7 H 1.090753 0.000000 8 H 1.105780 1.766937 0.000000 9 H 1.090699 1.802009 1.768443 0.000000 10 C 2.548908 2.722008 2.930168 3.464828 0.000000 11 H 2.718749 2.436681 3.181414 3.687033 1.090715 12 H 3.462083 3.682121 3.923876 4.239428 1.090766 13 H 2.939278 3.202458 2.899272 3.929103 1.105790 14 Cl 3.483154 3.460627 4.562748 3.481836 3.482909 11 12 13 14 11 H 0.000000 12 H 1.801557 0.000000 13 H 1.768196 1.767909 0.000000 14 Cl 3.472542 3.467195 4.562799 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): 4.4396459 1.8293642 1.8290080 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 212.3027917252 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.175973 -0.313772 0.108223 2 C 2 1.9255 1.100 -0.027077 -0.048175 1.553198 3 H 3 1.4430 1.100 1.016433 -0.028408 1.870234 4 H 4 1.4430 1.100 -0.556628 0.850714 1.871366 5 H 5 1.4430 1.100 -0.505969 -0.906710 2.059670 6 C 6 1.9255 1.100 -1.447808 0.022057 -0.562901 7 H 7 1.4430 1.100 -1.341973 0.099016 -1.645775 8 H 8 1.4430 1.100 -2.120212 -0.832429 -0.361711 9 H 9 1.4430 1.100 -1.921345 0.911414 -0.145251 10 C 10 1.9255 1.100 0.777085 -1.221639 -0.561896 11 H 11 1.4430 1.100 0.777859 -1.102535 -1.646088 12 H 12 1.4430 1.100 1.785594 -1.145594 -0.153365 13 H 13 1.4430 1.100 0.412773 -2.242922 -0.345031 14 Cl 14 1.9735 1.100 1.243541 2.223915 -0.764944 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006591 0.011900 -0.004035 Rot= 1.000000 -0.000036 0.000008 -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= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 529. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1215 915. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 529. Iteration 1 A^-1*A deviation from orthogonality is 4.71D-13 for 788 673. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023738851 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 0.005132474 0.009167512 -0.003168654 2 6 0.000211198 0.000353195 -0.000329736 3 1 0.000010237 -0.000058270 0.000043073 4 1 -0.000053104 0.000002885 0.000026638 5 1 -0.000033460 -0.000013520 -0.000065409 6 6 0.000399567 0.000384938 -0.000049642 7 1 -0.000004878 -0.000024046 -0.000041042 8 1 0.000055759 -0.000014023 0.000014365 9 1 -0.000029557 0.000011050 0.000021390 10 6 0.000087900 0.000543176 -0.000079697 11 1 -0.000014290 -0.000056989 -0.000029191 12 1 0.000022279 -0.000039984 0.000043722 13 1 -0.000046475 0.000028706 0.000045819 14 17 -0.005737650 -0.010284629 0.003568364 ------------------------------------------------------------------- Cartesian Forces: Max 0.010284629 RMS 0.002548510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012305541 RMS 0.001540351 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 --- 0.00352 0.00415 0.00420 0.02094 0.04881 Eigenvalues --- 0.05136 0.05145 0.06167 0.06181 0.06185 Eigenvalues --- 0.08451 0.08484 0.15544 0.15991 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16046 Eigenvalues --- 0.16814 0.23986 0.24061 0.29586 0.29769 Eigenvalues --- 0.29787 0.34017 0.34020 0.34269 0.34368 Eigenvalues --- 0.34368 0.34369 0.34369 0.34370 0.35442 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.34494199D-06 EMin= 3.51723155D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00255324 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000683 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000258 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 2.79057 -0.00025 0.00000 -0.00098 -0.00098 2.78960 R2 2.79063 -0.00026 0.00000 -0.00103 -0.00103 2.78960 R3 2.79117 -0.00025 0.00000 -0.00099 -0.00099 2.79018 R4 5.73721 -0.01231 0.00000 0.00000 0.00000 5.73721 R5 2.06129 0.00003 0.00000 0.00001 0.00001 2.06130 R6 2.06115 0.00004 0.00000 0.00004 0.00004 2.06119 R7 2.08978 -0.00001 0.00000 0.00018 0.00018 2.08996 R8 2.06122 0.00003 0.00000 0.00002 0.00002 2.06125 R9 2.08962 -0.00001 0.00000 0.00023 0.00023 2.08985 R10 2.06112 0.00003 0.00000 0.00000 0.00000 2.06113 R11 2.06115 0.00003 0.00000 -0.00001 -0.00001 2.06114 R12 2.06125 0.00003 0.00000 0.00005 0.00005 2.06129 R13 2.08964 -0.00001 0.00000 0.00023 0.00023 2.08987 A1 2.08362 0.00001 0.00000 0.00070 0.00069 2.08431 A2 2.08224 0.00001 0.00000 0.00064 0.00063 2.08287 A3 1.65484 -0.00006 0.00000 -0.00266 -0.00266 1.65218 A4 2.08210 0.00002 0.00000 0.00086 0.00084 2.08295 A5 1.65278 -0.00005 0.00000 -0.00270 -0.00269 1.65009 A6 1.65248 -0.00004 0.00000 -0.00242 -0.00242 1.65006 A7 1.96505 0.00004 0.00000 0.00046 0.00046 1.96551 A8 1.96569 0.00003 0.00000 0.00018 0.00018 1.96587 A9 1.83884 -0.00011 0.00000 -0.00054 -0.00054 1.83830 A10 1.94416 0.00000 0.00000 0.00071 0.00071 1.94487 A11 1.87050 0.00001 0.00000 -0.00039 -0.00039 1.87011 A12 1.87126 0.00002 0.00000 -0.00059 -0.00059 1.87067 A13 1.96455 0.00004 0.00000 0.00022 0.00022 1.96477 A14 1.83930 -0.00012 0.00000 -0.00061 -0.00061 1.83869 A15 1.96636 0.00003 0.00000 0.00039 0.00039 1.96675 A16 1.86937 0.00002 0.00000 -0.00055 -0.00055 1.86881 A17 1.94416 0.00000 0.00000 0.00070 0.00070 1.94486 A18 1.87174 0.00002 0.00000 -0.00031 -0.00031 1.87143 A19 1.96527 0.00006 0.00000 0.00068 0.00068 1.96595 A20 1.96472 0.00002 0.00000 0.00004 0.00004 1.96476 A21 1.84016 -0.00012 0.00000 -0.00065 -0.00065 1.83952 A22 1.94338 -0.00000 0.00000 0.00073 0.00073 1.94411 A23 1.87133 0.00001 0.00000 -0.00027 -0.00027 1.87106 A24 1.87083 0.00002 0.00000 -0.00073 -0.00073 1.87010 D1 -2.82060 0.00006 0.00000 0.00148 0.00148 -2.81912 D2 -0.60456 0.00012 0.00000 0.00298 0.00298 -0.60157 D3 1.42964 0.00009 0.00000 0.00204 0.00204 1.43168 D4 0.60487 -0.00012 0.00000 -0.00732 -0.00732 0.59755 D5 2.82091 -0.00006 0.00000 -0.00581 -0.00581 2.81510 D6 -1.42808 -0.00009 0.00000 -0.00676 -0.00676 -1.43484 D7 -1.10758 -0.00004 0.00000 -0.00307 -0.00307 -1.11065 D8 1.10847 0.00002 0.00000 -0.00157 -0.00157 1.10689 D9 -3.14052 -0.00001 0.00000 -0.00252 -0.00252 3.14014 D10 2.80956 -0.00006 0.00000 -0.00480 -0.00480 2.80476 D11 -1.44201 -0.00009 0.00000 -0.00572 -0.00572 -1.44773 D12 0.59338 -0.00012 0.00000 -0.00627 -0.00627 0.58711 D13 -0.61589 0.00012 0.00000 0.00396 0.00396 -0.61192 D14 1.41572 0.00008 0.00000 0.00304 0.00305 1.41877 D15 -2.83207 0.00005 0.00000 0.00250 0.00250 -2.82957 D16 1.09535 0.00004 0.00000 -0.00026 -0.00026 1.09509 D17 3.12696 0.00001 0.00000 -0.00118 -0.00118 3.12578 D18 -1.12084 -0.00002 0.00000 -0.00173 -0.00173 -1.12256 D19 -2.82417 0.00005 0.00000 -0.00020 -0.00020 -2.82437 D20 -0.60981 0.00012 0.00000 0.00140 0.00140 -0.60841 D21 1.42416 0.00008 0.00000 0.00016 0.00016 1.42432 D22 0.60105 -0.00013 0.00000 -0.00897 -0.00897 0.59208 D23 2.81541 -0.00006 0.00000 -0.00737 -0.00737 2.80804 D24 -1.43381 -0.00010 0.00000 -0.00861 -0.00861 -1.44241 D25 -1.11036 -0.00004 0.00000 -0.00459 -0.00459 -1.11494 D26 1.10400 0.00003 0.00000 -0.00299 -0.00299 1.10102 D27 3.13797 -0.00002 0.00000 -0.00423 -0.00423 3.13375 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.007638 0.001800 NO RMS Displacement 0.002554 0.001200 NO Predicted change in Energy=-4.672311D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177664 -0.316770 0.109097 2 6 0 -0.027036 -0.048327 1.552838 3 1 0 1.016609 -0.030792 1.869579 4 1 0 -0.554907 0.852021 1.869735 5 1 0 -0.507754 -0.904869 2.061157 6 6 0 -1.447454 0.022497 -0.562967 7 1 0 -1.340275 0.100804 -1.645624 8 1 0 -2.121149 -0.831715 -0.364293 9 1 0 -1.920754 0.911366 -0.144005 10 6 0 0.777081 -1.221238 -0.562063 11 1 0 0.775034 -1.104137 -1.646466 12 1 0 1.786029 -1.141607 -0.155237 13 1 0 0.416814 -2.243572 -0.342780 14 17 0 1.241725 2.221271 -0.763244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476191 0.000000 3 H 2.146479 1.090793 0.000000 4 H 2.146679 1.090732 1.802505 0.000000 5 H 2.065275 1.105958 1.767596 1.767917 0.000000 6 C 1.476191 2.549359 3.462908 2.720807 2.937528 7 H 2.145945 3.460780 4.234251 3.679521 3.929974 8 H 2.065527 2.945234 3.934107 3.206082 2.913968 9 H 2.147263 2.717803 3.683787 2.433969 3.187164 10 C 1.476501 2.548555 2.717981 3.462114 2.938056 11 H 2.146994 3.463178 3.684156 4.237802 3.928324 12 H 2.146234 2.720292 2.434296 3.681718 3.198420 13 H 2.066438 2.934191 3.186014 3.927106 2.902734 14 Cl 3.036000 3.482106 3.471919 3.469194 4.561871 6 7 8 9 10 6 C 0.000000 7 H 1.090764 0.000000 8 H 1.105899 1.766682 0.000000 9 H 1.090702 1.802450 1.768337 0.000000 10 C 2.548614 2.721231 2.930970 3.464258 0.000000 11 H 2.717117 2.434423 3.179003 3.686043 1.090710 12 H 3.460750 3.679486 3.925020 4.237341 1.090790 13 H 2.942626 3.206379 2.904318 3.931586 1.105914 14 Cl 3.479426 3.455676 4.559475 3.478589 3.479545 11 12 13 14 11 H 0.000000 12 H 1.802021 0.000000 13 H 1.768116 1.767554 0.000000 14 Cl 3.472207 3.460475 4.559835 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): 4.4405879 1.8323122 1.8319707 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 212.3922732273 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177664 -0.316770 0.109097 2 C 2 1.9255 1.100 -0.027036 -0.048327 1.552838 3 H 3 1.4430 1.100 1.016609 -0.030792 1.869579 4 H 4 1.4430 1.100 -0.554907 0.852021 1.869735 5 H 5 1.4430 1.100 -0.507754 -0.904869 2.061157 6 C 6 1.9255 1.100 -1.447454 0.022497 -0.562967 7 H 7 1.4430 1.100 -1.340275 0.100804 -1.645624 8 H 8 1.4430 1.100 -2.121149 -0.831715 -0.364293 9 H 9 1.4430 1.100 -1.920754 0.911366 -0.144005 10 C 10 1.9255 1.100 0.777081 -1.221238 -0.562063 11 H 11 1.4430 1.100 0.775034 -1.104137 -1.646466 12 H 12 1.4430 1.100 1.786029 -1.141607 -0.155237 13 H 13 1.4430 1.100 0.416814 -2.243572 -0.342780 14 Cl 14 1.9735 1.100 1.241725 2.221271 -0.763244 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001319 -0.002118 0.000880 Rot= 1.000000 -0.000095 0.000028 -0.000023 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 4.00D-15 for 1214. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 674 513. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 3.66D-13 for 859 674. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023743600 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.005693077 0.010152112 -0.003509459 2 6 0.000016394 -0.000019213 0.000011356 3 1 -0.000014141 -0.000014929 0.000007561 4 1 -0.000009106 -0.000002116 -0.000003722 5 1 -0.000029150 0.000008290 -0.000000647 6 6 -0.000003352 0.000019431 -0.000001451 7 1 0.000014893 0.000007880 -0.000005804 8 1 -0.000000553 0.000010811 -0.000018235 9 1 0.000007564 0.000007148 -0.000005394 10 6 -0.000020466 -0.000000750 -0.000029062 11 1 0.000004074 -0.000006461 0.000008543 12 1 -0.000003353 -0.000011324 0.000018800 13 1 0.000002162 -0.000006954 0.000015373 14 17 -0.005658044 -0.010143925 0.003512139 ------------------------------------------------------------------- Cartesian Forces: Max 0.010152112 RMS 0.002650455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012134536 RMS 0.001516829 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= -4.75D-06 DEPred=-4.67D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 5.0454D-01 7.2614D-02 Trust test= 1.02D+00 RLast= 2.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00413 0.00420 0.02168 0.04862 Eigenvalues --- 0.05129 0.05138 0.06171 0.06185 0.06191 Eigenvalues --- 0.08458 0.08491 0.15554 0.15983 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16043 Eigenvalues --- 0.16868 0.24039 0.24114 0.29672 0.29768 Eigenvalues --- 0.29797 0.34017 0.34019 0.34273 0.34366 Eigenvalues --- 0.34368 0.34369 0.34369 0.34370 0.35456 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.11251164D-07 EMin= 3.34034873D-03 Quartic linear search produced a step of 0.01742. Iteration 1 RMS(Cart)= 0.00071784 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000040 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 2.78960 0.00001 -0.00002 0.00001 -0.00000 2.78959 R2 2.78960 0.00000 -0.00002 0.00000 -0.00001 2.78958 R3 2.79018 -0.00000 -0.00002 -0.00001 -0.00003 2.79015 R4 5.73721 -0.01213 0.00000 0.00000 0.00000 5.73721 R5 2.06130 -0.00000 0.00000 -0.00001 -0.00001 2.06129 R6 2.06119 0.00000 0.00000 0.00001 0.00001 2.06119 R7 2.08996 -0.00000 0.00000 -0.00001 -0.00001 2.08995 R8 2.06125 -0.00000 0.00000 0.00000 0.00000 2.06125 R9 2.08985 0.00000 0.00000 0.00000 0.00000 2.08985 R10 2.06113 -0.00000 0.00000 -0.00000 -0.00000 2.06113 R11 2.06114 -0.00001 -0.00000 -0.00001 -0.00001 2.06113 R12 2.06129 0.00000 0.00000 0.00001 0.00002 2.06131 R13 2.08987 0.00000 0.00000 0.00001 0.00002 2.08989 A1 2.08431 -0.00000 0.00001 -0.00003 -0.00002 2.08429 A2 2.08287 -0.00000 0.00001 -0.00002 -0.00001 2.08286 A3 1.65218 -0.00001 -0.00005 -0.00010 -0.00015 1.65203 A4 2.08295 0.00001 0.00001 0.00004 0.00005 2.08300 A5 1.65009 -0.00000 -0.00005 -0.00001 -0.00005 1.65003 A6 1.65006 0.00001 -0.00004 0.00015 0.00011 1.65017 A7 1.96551 0.00000 0.00001 0.00006 0.00007 1.96558 A8 1.96587 -0.00001 0.00000 -0.00009 -0.00008 1.96578 A9 1.83830 0.00001 -0.00001 0.00004 0.00003 1.83833 A10 1.94487 0.00000 0.00001 -0.00001 0.00000 1.94487 A11 1.87011 0.00000 -0.00001 0.00009 0.00008 1.87019 A12 1.87067 -0.00001 -0.00001 -0.00008 -0.00009 1.87058 A13 1.96477 -0.00000 0.00000 -0.00002 -0.00002 1.96476 A14 1.83869 0.00000 -0.00001 -0.00000 -0.00001 1.83867 A15 1.96675 0.00000 0.00001 0.00002 0.00003 1.96678 A16 1.86881 -0.00000 -0.00001 -0.00002 -0.00003 1.86878 A17 1.94486 0.00000 0.00001 0.00000 0.00001 1.94487 A18 1.87143 -0.00000 -0.00001 0.00002 0.00001 1.87144 A19 1.96595 0.00001 0.00001 0.00012 0.00013 1.96608 A20 1.96476 -0.00001 0.00000 -0.00008 -0.00008 1.96468 A21 1.83952 -0.00000 -0.00001 -0.00003 -0.00004 1.83948 A22 1.94411 0.00000 0.00001 0.00002 0.00004 1.94415 A23 1.87106 0.00000 -0.00000 0.00009 0.00009 1.87115 A24 1.87010 -0.00001 -0.00001 -0.00013 -0.00014 1.86996 D1 -2.81912 0.00000 0.00003 -0.00097 -0.00095 -2.82007 D2 -0.60157 0.00000 0.00005 -0.00101 -0.00096 -0.60253 D3 1.43168 -0.00001 0.00004 -0.00113 -0.00110 1.43058 D4 0.59755 0.00000 -0.00013 -0.00093 -0.00106 0.59649 D5 2.81510 0.00000 -0.00010 -0.00097 -0.00107 2.81402 D6 -1.43484 -0.00001 -0.00012 -0.00109 -0.00121 -1.43604 D7 -1.11065 -0.00001 -0.00005 -0.00105 -0.00110 -1.11175 D8 1.10689 -0.00001 -0.00003 -0.00109 -0.00112 1.10578 D9 3.14014 -0.00001 -0.00004 -0.00121 -0.00125 3.13889 D10 2.80476 -0.00000 -0.00008 -0.00034 -0.00042 2.80434 D11 -1.44773 -0.00001 -0.00010 -0.00038 -0.00048 -1.44821 D12 0.58711 -0.00000 -0.00011 -0.00035 -0.00045 0.58666 D13 -0.61192 -0.00001 0.00007 -0.00039 -0.00032 -0.61225 D14 1.41877 -0.00001 0.00005 -0.00043 -0.00037 1.41840 D15 -2.82957 -0.00001 0.00004 -0.00040 -0.00035 -2.82992 D16 1.09509 0.00001 -0.00000 -0.00021 -0.00022 1.09487 D17 3.12578 0.00001 -0.00002 -0.00025 -0.00027 3.12551 D18 -1.12256 0.00001 -0.00003 -0.00022 -0.00025 -1.12281 D19 -2.82437 -0.00000 -0.00000 -0.00117 -0.00118 -2.82555 D20 -0.60841 0.00000 0.00002 -0.00112 -0.00109 -0.60951 D21 1.42432 -0.00001 0.00000 -0.00133 -0.00133 1.42299 D22 0.59208 0.00000 -0.00016 -0.00112 -0.00128 0.59080 D23 2.80804 0.00001 -0.00013 -0.00107 -0.00119 2.80685 D24 -1.44241 -0.00001 -0.00015 -0.00128 -0.00143 -1.44384 D25 -1.11494 -0.00001 -0.00008 -0.00121 -0.00129 -1.11623 D26 1.10102 -0.00000 -0.00005 -0.00115 -0.00120 1.09981 D27 3.13375 -0.00002 -0.00007 -0.00136 -0.00144 3.13231 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002078 0.001800 NO RMS Displacement 0.000718 0.001200 YES Predicted change in Energy=-5.700879D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177665 -0.316838 0.109036 2 6 0 -0.027019 -0.048432 1.552781 3 1 0 1.016564 -0.031892 1.869767 4 1 0 -0.554073 0.852486 1.869432 5 1 0 -0.508799 -0.904367 2.061110 6 6 0 -1.447440 0.022529 -0.562990 7 1 0 -1.340170 0.101271 -1.645608 8 1 0 -2.121014 -0.831880 -0.364742 9 1 0 -1.920926 0.911153 -0.143719 10 6 0 0.777103 -1.221230 -0.562156 11 1 0 0.774285 -1.105026 -1.646648 12 1 0 1.786264 -1.140708 -0.156014 13 1 0 0.417651 -2.243608 -0.341702 14 17 0 1.241537 2.221474 -0.762821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476189 0.000000 3 H 2.146520 1.090788 0.000000 4 H 2.146624 1.090737 1.802505 0.000000 5 H 2.065292 1.105954 1.767642 1.767858 0.000000 6 C 1.476183 2.549337 3.463031 2.720958 2.937019 7 H 2.145928 3.460703 4.234358 3.679372 3.929661 8 H 2.065512 2.945420 3.934134 3.206856 2.913631 9 H 2.147278 2.717683 3.684061 2.434031 3.186139 10 C 1.476485 2.548534 2.717741 3.461928 2.938617 11 H 2.147062 3.463354 3.684493 4.237830 3.928617 12 H 2.146167 2.720486 2.434276 3.681363 3.199814 13 H 2.066401 2.933529 3.184491 3.926724 2.902651 14 Cl 3.036000 3.481913 3.472577 3.468011 4.561704 6 7 8 9 10 6 C 0.000000 7 H 1.090765 0.000000 8 H 1.105902 1.766665 0.000000 9 H 1.090701 1.802458 1.768346 0.000000 10 C 2.548633 2.721346 2.930810 3.464319 0.000000 11 H 2.716939 2.434353 3.178152 3.686182 1.090703 12 H 3.460577 3.679129 3.925018 4.237162 1.090798 13 H 2.943282 3.207579 2.904880 3.932004 1.105922 14 Cl 3.479352 3.455399 4.559406 3.478707 3.479681 11 12 13 14 11 H 0.000000 12 H 1.802044 0.000000 13 H 1.768174 1.767476 0.000000 14 Cl 3.473483 3.459655 4.559944 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): 4.4406064 1.8323432 1.8320107 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 212.3934223450 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177665 -0.316838 0.109036 2 C 2 1.9255 1.100 -0.027019 -0.048432 1.552781 3 H 3 1.4430 1.100 1.016564 -0.031892 1.869767 4 H 4 1.4430 1.100 -0.554073 0.852486 1.869432 5 H 5 1.4430 1.100 -0.508799 -0.904367 2.061110 6 C 6 1.9255 1.100 -1.447440 0.022529 -0.562990 7 H 7 1.4430 1.100 -1.340170 0.101271 -1.645608 8 H 8 1.4430 1.100 -2.121014 -0.831880 -0.364742 9 H 9 1.4430 1.100 -1.920926 0.911153 -0.143719 10 C 10 1.9255 1.100 0.777103 -1.221230 -0.562156 11 H 11 1.4430 1.100 0.774285 -1.105026 -1.646648 12 H 12 1.4430 1.100 1.786264 -1.140708 -0.156014 13 H 13 1.4430 1.100 0.417651 -2.243608 -0.341702 14 Cl 14 1.9735 1.100 1.241537 2.221474 -0.762821 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000063 0.000037 0.000101 Rot= 1.000000 -0.000054 0.000013 -0.000028 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 4.66D-15 for 1204. Iteration 1 A*A^-1 deviation from orthogonality is 1.52D-15 for 1213 914. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1204. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-13 for 706 674. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023743706 A.U. after 6 cycles NFock= 6 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 0.005696033 0.010167075 -0.003510668 2 6 0.000014229 -0.000021858 0.000016879 3 1 -0.000014201 -0.000013909 0.000006992 4 1 -0.000008314 -0.000002677 -0.000003581 5 1 -0.000028562 0.000007279 -0.000000485 6 6 -0.000009666 0.000014668 0.000002038 7 1 0.000015585 0.000008462 -0.000005585 8 1 -0.000000503 0.000009927 -0.000019816 9 1 0.000008708 0.000007124 -0.000006485 10 6 -0.000019448 -0.000012944 -0.000024127 11 1 0.000004544 -0.000003922 0.000007915 12 1 -0.000004665 -0.000010475 0.000017067 13 1 0.000001612 -0.000005807 0.000012397 14 17 -0.005655352 -0.010142944 0.003507457 ------------------------------------------------------------------- Cartesian Forces: Max 0.010167075 RMS 0.002651635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012131110 RMS 0.001516400 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-07 DEPred=-5.70D-08 R= 1.86D+00 Trust test= 1.86D+00 RLast= 5.16D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00051 0.00410 0.00431 0.02357 0.04809 Eigenvalues --- 0.05105 0.05133 0.05636 0.06183 0.06225 Eigenvalues --- 0.08017 0.08481 0.15487 0.15885 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16006 0.16052 Eigenvalues --- 0.16843 0.24041 0.24135 0.29738 0.29762 Eigenvalues --- 0.30017 0.34016 0.34022 0.34272 0.34345 Eigenvalues --- 0.34368 0.34369 0.34370 0.34382 0.35446 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.83271212D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00518501 RMS(Int)= 0.00001994 Iteration 2 RMS(Cart)= 0.00002031 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 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 2.78959 0.00001 -0.00000 0.00012 0.00012 2.78971 R2 2.78958 0.00001 -0.00003 0.00000 -0.00002 2.78956 R3 2.79015 0.00000 -0.00006 -0.00005 -0.00011 2.79004 R4 5.73721 -0.01213 -0.00000 0.00000 0.00000 5.73721 R5 2.06129 -0.00000 -0.00002 -0.00005 -0.00007 2.06122 R6 2.06119 0.00000 0.00002 0.00004 0.00006 2.06125 R7 2.08995 -0.00000 -0.00002 -0.00005 -0.00007 2.08988 R8 2.06125 -0.00000 0.00000 0.00001 0.00002 2.06126 R9 2.08985 0.00000 0.00001 0.00001 0.00002 2.08987 R10 2.06113 -0.00000 -0.00000 -0.00002 -0.00002 2.06110 R11 2.06113 -0.00001 -0.00002 -0.00005 -0.00008 2.06105 R12 2.06131 0.00000 0.00003 0.00006 0.00009 2.06140 R13 2.08989 0.00000 0.00003 0.00004 0.00007 2.08996 A1 2.08429 -0.00000 -0.00004 -0.00014 -0.00018 2.08410 A2 2.08286 -0.00000 -0.00001 -0.00009 -0.00011 2.08275 A3 1.65203 -0.00001 -0.00030 -0.00052 -0.00082 1.65120 A4 2.08300 0.00000 0.00011 0.00016 0.00026 2.08326 A5 1.65003 0.00000 -0.00011 -0.00004 -0.00015 1.64988 A6 1.65017 0.00001 0.00022 0.00086 0.00108 1.65125 A7 1.96558 0.00000 0.00013 0.00036 0.00050 1.96608 A8 1.96578 -0.00001 -0.00017 -0.00048 -0.00065 1.96514 A9 1.83833 0.00001 0.00006 0.00015 0.00020 1.83853 A10 1.94487 0.00000 0.00000 -0.00005 -0.00005 1.94482 A11 1.87019 0.00000 0.00016 0.00052 0.00068 1.87087 A12 1.87058 -0.00001 -0.00018 -0.00049 -0.00067 1.86991 A13 1.96476 -0.00001 -0.00003 -0.00020 -0.00024 1.96452 A14 1.83867 0.00000 -0.00003 -0.00003 -0.00006 1.83861 A15 1.96678 0.00000 0.00006 0.00019 0.00025 1.96703 A16 1.86878 -0.00000 -0.00006 -0.00017 -0.00023 1.86855 A17 1.94487 0.00000 0.00003 0.00001 0.00003 1.94490 A18 1.87144 0.00000 0.00002 0.00021 0.00024 1.87168 A19 1.96608 0.00001 0.00025 0.00058 0.00084 1.96691 A20 1.96468 -0.00001 -0.00017 -0.00049 -0.00066 1.96402 A21 1.83948 0.00000 -0.00008 -0.00012 -0.00019 1.83929 A22 1.94415 0.00000 0.00007 0.00010 0.00017 1.94432 A23 1.87115 0.00000 0.00018 0.00055 0.00072 1.87187 A24 1.86996 -0.00001 -0.00028 -0.00065 -0.00093 1.86903 D1 -2.82007 -0.00000 -0.00190 -0.00551 -0.00740 -2.82747 D2 -0.60253 -0.00000 -0.00192 -0.00567 -0.00759 -0.61012 D3 1.43058 -0.00001 -0.00219 -0.00641 -0.00860 1.42198 D4 0.59649 0.00000 -0.00212 -0.00521 -0.00733 0.58917 D5 2.81402 0.00000 -0.00215 -0.00537 -0.00751 2.80651 D6 -1.43604 -0.00000 -0.00242 -0.00611 -0.00852 -1.44457 D7 -1.11175 -0.00001 -0.00220 -0.00588 -0.00809 -1.11984 D8 1.10578 -0.00001 -0.00223 -0.00604 -0.00827 1.09751 D9 3.13889 -0.00001 -0.00250 -0.00678 -0.00928 3.12961 D10 2.80434 -0.00000 -0.00085 -0.00249 -0.00334 2.80100 D11 -1.44821 -0.00000 -0.00095 -0.00282 -0.00377 -1.45198 D12 0.58666 -0.00000 -0.00091 -0.00248 -0.00339 0.58326 D13 -0.61225 -0.00001 -0.00065 -0.00283 -0.00347 -0.61572 D14 1.41840 -0.00001 -0.00075 -0.00316 -0.00391 1.41449 D15 -2.82992 -0.00001 -0.00071 -0.00282 -0.00353 -2.83345 D16 1.09487 0.00001 -0.00043 -0.00183 -0.00226 1.09261 D17 3.12551 0.00000 -0.00054 -0.00216 -0.00270 3.12281 D18 -1.12281 0.00001 -0.00049 -0.00183 -0.00232 -1.12513 D19 -2.82555 -0.00000 -0.00236 -0.00603 -0.00839 -2.83394 D20 -0.60951 -0.00000 -0.00219 -0.00582 -0.00801 -0.61751 D21 1.42299 -0.00001 -0.00265 -0.00692 -0.00957 1.41342 D22 0.59080 0.00000 -0.00256 -0.00569 -0.00824 0.58256 D23 2.80685 0.00001 -0.00239 -0.00547 -0.00786 2.79899 D24 -1.44384 -0.00001 -0.00285 -0.00657 -0.00943 -1.45327 D25 -1.11623 -0.00000 -0.00257 -0.00616 -0.00874 -1.12497 D26 1.09981 -0.00000 -0.00241 -0.00594 -0.00835 1.09146 D27 3.13231 -0.00001 -0.00287 -0.00705 -0.00992 3.12239 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.015111 0.001800 NO RMS Displacement 0.005185 0.001200 NO Predicted change in Energy=-3.681664D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177507 -0.317021 0.108542 2 6 0 -0.026804 -0.049091 1.552432 3 1 0 1.016264 -0.039888 1.871283 4 1 0 -0.547796 0.855998 1.867326 5 1 0 -0.516496 -0.900536 2.060662 6 6 0 -1.447384 0.022687 -0.563091 7 1 0 -1.339364 0.105069 -1.645372 8 1 0 -2.119629 -0.833590 -0.368374 9 1 0 -1.922636 0.909175 -0.141335 10 6 0 0.777200 -1.221269 -0.562797 11 1 0 0.769098 -1.111335 -1.647874 12 1 0 1.787835 -1.134658 -0.161467 13 1 0 0.423251 -2.243795 -0.334096 14 17 0 1.240268 2.223187 -0.760110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476251 0.000000 3 H 2.146893 1.090753 0.000000 4 H 2.146254 1.090769 1.802474 0.000000 5 H 2.065473 1.105918 1.768031 1.767419 0.000000 6 C 1.476171 2.549242 3.464052 2.722240 2.933083 7 H 2.145760 3.460135 4.235193 3.678250 3.927219 8 H 2.065461 2.947007 3.934444 3.213054 2.911140 9 H 2.147433 2.716854 3.686256 2.434692 3.178219 10 C 1.476424 2.548455 2.716166 3.460658 2.942628 11 H 2.147555 3.464647 3.686943 4.238070 3.930703 12 H 2.145695 2.721916 2.434320 3.678843 3.209769 13 H 2.066228 2.928867 3.173730 3.924016 2.902126 14 Cl 3.036000 3.480886 3.477918 3.459740 4.560770 6 7 8 9 10 6 C 0.000000 7 H 1.090774 0.000000 8 H 1.105910 1.766527 0.000000 9 H 1.090690 1.802477 1.768498 0.000000 10 C 2.548765 2.722313 2.929115 3.464901 0.000000 11 H 2.715797 2.434185 3.171593 3.687486 1.090662 12 H 3.459392 3.676720 3.924503 4.236184 1.090848 13 H 2.947652 3.216119 2.907935 3.934662 1.105958 14 Cl 3.479151 3.453203 4.559194 3.480441 3.481040 11 12 13 14 11 H 0.000000 12 H 1.802158 0.000000 13 H 1.768641 1.766940 0.000000 14 Cl 3.482694 3.454464 4.561023 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): 4.4406442 1.8322880 1.8319915 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 212.3928941738 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.177507 -0.317021 0.108542 2 C 2 1.9255 1.100 -0.026804 -0.049091 1.552432 3 H 3 1.4430 1.100 1.016264 -0.039888 1.871283 4 H 4 1.4430 1.100 -0.547796 0.855998 1.867326 5 H 5 1.4430 1.100 -0.516496 -0.900536 2.060662 6 C 6 1.9255 1.100 -1.447384 0.022687 -0.563091 7 H 7 1.4430 1.100 -1.339364 0.105069 -1.645372 8 H 8 1.4430 1.100 -2.119629 -0.833590 -0.368374 9 H 9 1.4430 1.100 -1.922636 0.909175 -0.141335 10 C 10 1.9255 1.100 0.777200 -1.221269 -0.562797 11 H 11 1.4430 1.100 0.769098 -1.111335 -1.647874 12 H 12 1.4430 1.100 1.787835 -1.134658 -0.161467 13 H 13 1.4430 1.100 0.423251 -2.243795 -0.334096 14 Cl 14 1.9735 1.100 1.240268 2.223187 -0.760110 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000349 0.000471 0.000614 Rot= 1.000000 -0.000358 0.000075 -0.000202 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= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 518. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 676 513. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 518. Iteration 1 A^-1*A deviation from orthogonality is 5.49D-13 for 863 676. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -618.023744090 A.U. after 7 cycles NFock= 7 Conv=0.99D-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 0.005672530 0.010177278 -0.003469481 2 6 0.000005094 -0.000011768 0.000008290 3 1 -0.000010712 -0.000011298 0.000004811 4 1 -0.000005351 -0.000003469 -0.000000751 5 1 -0.000021438 -0.000002850 -0.000003022 6 6 -0.000015531 0.000011797 0.000015930 7 1 0.000014967 0.000010510 -0.000008011 8 1 0.000003726 0.000006706 -0.000026156 9 1 0.000010996 0.000008911 -0.000010698 10 6 -0.000002289 -0.000036397 0.000008171 11 1 0.000004944 0.000006241 0.000002241 12 1 -0.000005575 -0.000007673 0.000006742 13 1 -0.000008414 0.000002213 -0.000008183 14 17 -0.005642946 -0.010150202 0.003480117 ------------------------------------------------------------------- Cartesian Forces: Max 0.010177278 RMS 0.002649247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012123539 RMS 0.001515448 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.84D-07 DEPred=-3.68D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.71D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00048 0.00411 0.00445 0.02055 0.04806 Eigenvalues --- 0.05116 0.05132 0.05596 0.06183 0.06260 Eigenvalues --- 0.08051 0.08483 0.15454 0.15890 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16064 Eigenvalues --- 0.16773 0.24046 0.24153 0.29526 0.29791 Eigenvalues --- 0.29794 0.34018 0.34029 0.34261 0.34339 Eigenvalues --- 0.34368 0.34369 0.34370 0.34387 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.79202238D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.07151 -0.07151 0.00000 Iteration 1 RMS(Cart)= 0.00047650 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 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 2.78971 0.00000 0.00001 0.00001 0.00001 2.78972 R2 2.78956 0.00001 -0.00000 0.00002 0.00002 2.78958 R3 2.79004 0.00001 -0.00001 0.00004 0.00003 2.79007 R4 5.73721 -0.01212 0.00000 0.00000 -0.00000 5.73721 R5 2.06122 -0.00000 -0.00000 -0.00001 -0.00001 2.06121 R6 2.06125 -0.00000 0.00000 0.00000 0.00001 2.06126 R7 2.08988 0.00000 -0.00000 0.00000 -0.00000 2.08988 R8 2.06126 0.00000 0.00000 0.00001 0.00001 2.06128 R9 2.08987 -0.00000 0.00000 -0.00001 -0.00000 2.08986 R10 2.06110 -0.00000 -0.00000 -0.00001 -0.00001 2.06109 R11 2.06105 0.00000 -0.00001 0.00001 -0.00000 2.06105 R12 2.06140 -0.00000 0.00001 -0.00000 0.00000 2.06141 R13 2.08996 -0.00001 0.00000 -0.00002 -0.00002 2.08994 A1 2.08410 0.00001 -0.00001 0.00001 -0.00000 2.08410 A2 2.08275 0.00000 -0.00001 -0.00000 -0.00001 2.08274 A3 1.65120 0.00000 -0.00006 0.00008 0.00002 1.65122 A4 2.08326 -0.00001 0.00002 -0.00005 -0.00003 2.08323 A5 1.64988 0.00000 -0.00001 0.00003 0.00002 1.64990 A6 1.65125 0.00000 0.00008 0.00003 0.00011 1.65136 A7 1.96608 -0.00000 0.00004 0.00001 0.00004 1.96612 A8 1.96514 -0.00000 -0.00005 -0.00003 -0.00007 1.96506 A9 1.83853 -0.00000 0.00001 -0.00001 0.00000 1.83853 A10 1.94482 0.00000 -0.00000 0.00000 -0.00000 1.94482 A11 1.87087 0.00000 0.00005 0.00005 0.00010 1.87097 A12 1.86991 -0.00000 -0.00005 -0.00002 -0.00006 1.86985 A13 1.96452 -0.00001 -0.00002 -0.00007 -0.00009 1.96443 A14 1.83861 0.00000 -0.00000 0.00001 0.00001 1.83862 A15 1.96703 0.00000 0.00002 0.00005 0.00007 1.96710 A16 1.86855 -0.00000 -0.00002 -0.00006 -0.00008 1.86847 A17 1.94490 0.00000 0.00000 -0.00002 -0.00001 1.94489 A18 1.87168 0.00000 0.00002 0.00009 0.00011 1.87179 A19 1.96691 -0.00001 0.00006 -0.00006 -0.00000 1.96691 A20 1.96402 -0.00000 -0.00005 -0.00001 -0.00006 1.96397 A21 1.83929 0.00001 -0.00001 0.00005 0.00003 1.83932 A22 1.94432 0.00000 0.00001 -0.00003 -0.00002 1.94430 A23 1.87187 0.00000 0.00005 0.00002 0.00007 1.87194 A24 1.86903 0.00000 -0.00007 0.00006 -0.00001 1.86902 D1 -2.82747 -0.00000 -0.00053 -0.00021 -0.00074 -2.82821 D2 -0.61012 -0.00000 -0.00054 -0.00022 -0.00077 -0.61089 D3 1.42198 -0.00001 -0.00062 -0.00026 -0.00088 1.42110 D4 0.58917 0.00000 -0.00052 -0.00005 -0.00057 0.58860 D5 2.80651 0.00000 -0.00054 -0.00006 -0.00060 2.80591 D6 -1.44457 -0.00000 -0.00061 -0.00010 -0.00071 -1.44528 D7 -1.11984 0.00000 -0.00058 -0.00013 -0.00071 -1.12054 D8 1.09751 0.00000 -0.00059 -0.00014 -0.00073 1.09677 D9 3.12961 -0.00000 -0.00066 -0.00018 -0.00084 3.12877 D10 2.80100 0.00000 -0.00024 -0.00049 -0.00073 2.80027 D11 -1.45198 -0.00001 -0.00027 -0.00059 -0.00086 -1.45284 D12 0.58326 0.00000 -0.00024 -0.00045 -0.00069 0.58257 D13 -0.61572 -0.00000 -0.00025 -0.00064 -0.00089 -0.61661 D14 1.41449 -0.00001 -0.00028 -0.00075 -0.00103 1.41346 D15 -2.83345 -0.00000 -0.00025 -0.00060 -0.00086 -2.83431 D16 1.09261 -0.00000 -0.00016 -0.00060 -0.00076 1.09185 D17 3.12281 -0.00001 -0.00019 -0.00070 -0.00089 3.12192 D18 -1.12513 -0.00000 -0.00017 -0.00056 -0.00072 -1.12585 D19 -2.83394 0.00000 -0.00060 0.00031 -0.00029 -2.83423 D20 -0.61751 -0.00000 -0.00057 0.00020 -0.00037 -0.61788 D21 1.41342 0.00000 -0.00068 0.00030 -0.00039 1.41303 D22 0.58256 0.00000 -0.00059 0.00047 -0.00012 0.58244 D23 2.79899 -0.00000 -0.00056 0.00036 -0.00020 2.79878 D24 -1.45327 0.00000 -0.00067 0.00045 -0.00022 -1.45349 D25 -1.12497 0.00000 -0.00062 0.00042 -0.00021 -1.12518 D26 1.09146 -0.00000 -0.00060 0.00031 -0.00029 1.09117 D27 3.12239 0.00000 -0.00071 0.00040 -0.00031 3.12208 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-1.611193D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4763 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4762 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4764 -DE/DX = 0.0 ! ! R4 R(1,14) 3.036 -DE/DX = -0.0121 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -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) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0908 -DE/DX = 0.0 ! ! R13 R(10,13) 1.106 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4104 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.333 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.6069 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.3622 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.5312 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.6099 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6479 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5941 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.3401 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.4301 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1931 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.1382 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5587 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.3448 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.7026 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.06 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4348 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2391 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.6959 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5301 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3835 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4015 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2503 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.0877 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.9575 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.4736 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 33.7568 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 160.8013 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -82.7677 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.162 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.8824 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 179.3135 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 160.4855 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -83.1924 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 33.4184 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.2779 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.0442 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.3449 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.6017 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.9239 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.4653 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.3729 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.3809 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.9828 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 33.3782 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 160.3701 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -83.2661 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -64.4558 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.5361 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.8999 -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 -0.178399 -0.318643 0.109117 2 6 0 -0.027654 -0.050720 1.553011 3 1 0 1.015372 -0.042167 1.872000 4 1 0 -0.548091 0.854755 1.867722 5 1 0 -0.518074 -0.901740 2.061252 6 6 0 -1.448339 0.020982 -0.562461 7 1 0 -1.340127 0.104078 -1.644675 8 1 0 -2.120220 -0.835749 -0.368499 9 1 0 -1.924034 0.907018 -0.140272 10 6 0 0.776234 -1.222994 -0.562224 11 1 0 0.767927 -1.113271 -1.647321 12 1 0 1.786937 -1.136163 -0.161109 13 1 0 0.422458 -2.245497 -0.333190 14 17 0 1.252311 2.245044 -0.767622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476258 0.000000 3 H 2.146925 1.090748 0.000000 4 H 2.146213 1.090772 1.802471 0.000000 5 H 2.065481 1.105917 1.768088 1.767379 0.000000 6 C 1.476181 2.549257 3.464168 2.722391 2.932692 7 H 2.145714 3.460021 4.235182 3.678011 3.927001 8 H 2.065474 2.947423 3.934660 3.214044 2.911171 9 H 2.147482 2.716749 3.686502 2.434746 3.177269 10 C 1.476440 2.548467 2.716062 3.460566 2.942969 11 H 2.147566 3.464692 3.687020 4.237990 3.930910 12 H 2.145672 2.721973 2.434270 3.678623 3.210438 13 H 2.066260 2.928720 3.173181 3.923970 2.902350 14 Cl 3.064000 3.506307 3.500726 3.481292 4.586833 6 7 8 9 10 6 C 0.000000 7 H 1.090780 0.000000 8 H 1.105908 1.766478 0.000000 9 H 1.090683 1.802467 1.768563 0.000000 10 C 2.548765 2.722462 2.928640 3.465032 0.000000 11 H 2.715748 2.434304 3.170772 3.687739 1.090662 12 H 3.459347 3.676641 3.924173 4.236311 1.090850 13 H 2.947774 3.216706 2.907549 3.934665 1.105950 14 Cl 3.504576 3.474722 4.585253 3.503291 3.506583 11 12 13 14 11 H 0.000000 12 H 1.802146 0.000000 13 H 1.768678 1.766928 0.000000 14 Cl 3.505250 3.476528 4.587193 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): 4.4406291 1.8071191 1.8068302 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 211.7593758552 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.178399 -0.318643 0.109117 2 C 2 1.9255 1.100 -0.027654 -0.050720 1.553011 3 H 3 1.4430 1.100 1.015372 -0.042167 1.872000 4 H 4 1.4430 1.100 -0.548091 0.854755 1.867722 5 H 5 1.4430 1.100 -0.518074 -0.901740 2.061252 6 C 6 1.9255 1.100 -1.448339 0.020982 -0.562461 7 H 7 1.4430 1.100 -1.340127 0.104078 -1.644675 8 H 8 1.4430 1.100 -2.120220 -0.835749 -0.368499 9 H 9 1.4430 1.100 -1.924034 0.907018 -0.140272 10 C 10 1.9255 1.100 0.776234 -1.222994 -0.562224 11 H 11 1.4430 1.100 0.767927 -1.113271 -1.647321 12 H 12 1.4430 1.100 1.786937 -1.136163 -0.161109 13 H 13 1.4430 1.100 0.422458 -2.245497 -0.333190 14 Cl 14 1.9735 1.100 1.252311 2.245044 -0.767622 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006622 0.011944 -0.004075 Rot= 1.000000 0.000005 -0.000013 -0.000013 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 4.11D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 791 360. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 9.01D-13 for 785 679. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -618.023108812 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 0.004935133 0.008863321 -0.003020556 2 6 0.000206099 0.000343807 -0.000328814 3 1 0.000009526 -0.000059368 0.000044091 4 1 -0.000055070 -0.000000277 0.000034299 5 1 -0.000031280 -0.000019714 -0.000065152 6 6 0.000375872 0.000366490 -0.000029303 7 1 -0.000003272 -0.000018175 -0.000045843 8 1 0.000058165 -0.000014829 0.000003842 9 1 -0.000026310 0.000013259 0.000016919 10 6 0.000090440 0.000508002 -0.000057127 11 1 -0.000012905 -0.000025229 -0.000034923 12 1 0.000023622 -0.000037798 0.000034470 13 1 -0.000052812 0.000033565 0.000027885 14 17 -0.005517207 -0.009953054 0.003420212 ------------------------------------------------------------------- Cartesian Forces: Max 0.009953054 RMS 0.002459605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011882729 RMS 0.001487452 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 --- 0.00048 0.00411 0.00445 0.02055 0.04807 Eigenvalues --- 0.05116 0.05132 0.05596 0.06182 0.06260 Eigenvalues --- 0.08051 0.08483 0.15454 0.15890 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16064 Eigenvalues --- 0.16773 0.24045 0.24152 0.29526 0.29791 Eigenvalues --- 0.29794 0.34018 0.34029 0.34261 0.34339 Eigenvalues --- 0.34368 0.34369 0.34370 0.34387 0.35421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.55623970D-06 EMin= 4.81186303D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303603 RMS(Int)= 0.00000682 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 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 2.78972 -0.00024 0.00000 -0.00092 -0.00092 2.78881 R2 2.78958 -0.00025 0.00000 -0.00097 -0.00097 2.78861 R3 2.79007 -0.00025 0.00000 -0.00096 -0.00096 2.78911 R4 5.79012 -0.01188 0.00000 0.00000 0.00000 5.79012 R5 2.06121 0.00003 0.00000 -0.00001 -0.00001 2.06120 R6 2.06126 0.00004 0.00000 0.00006 0.00006 2.06132 R7 2.08988 -0.00001 0.00000 0.00017 0.00017 2.09005 R8 2.06128 0.00003 0.00000 0.00005 0.00005 2.06133 R9 2.08986 -0.00001 0.00000 0.00022 0.00022 2.09008 R10 2.06109 0.00002 0.00000 -0.00002 -0.00002 2.06107 R11 2.06105 0.00003 0.00000 -0.00000 -0.00000 2.06105 R12 2.06141 0.00003 0.00000 0.00006 0.00006 2.06147 R13 2.08994 -0.00001 0.00000 0.00021 0.00021 2.09015 A1 2.08410 0.00001 0.00000 0.00068 0.00067 2.08478 A2 2.08274 0.00003 0.00000 0.00066 0.00065 2.08339 A3 1.65122 -0.00005 0.00000 -0.00257 -0.00257 1.64865 A4 2.08323 0.00000 0.00000 0.00072 0.00070 2.08394 A5 1.64990 -0.00004 0.00000 -0.00252 -0.00252 1.64738 A6 1.65136 -0.00007 0.00000 -0.00241 -0.00240 1.64896 A7 1.96612 0.00004 0.00000 0.00058 0.00058 1.96670 A8 1.96506 0.00003 0.00000 0.00003 0.00003 1.96509 A9 1.83853 -0.00011 0.00000 -0.00052 -0.00052 1.83801 A10 1.94482 0.00000 0.00000 0.00072 0.00072 1.94554 A11 1.87097 0.00001 0.00000 -0.00020 -0.00020 1.87077 A12 1.86985 0.00001 0.00000 -0.00079 -0.00079 1.86906 A13 1.96443 0.00003 0.00000 0.00003 0.00003 1.96446 A14 1.83862 -0.00012 0.00000 -0.00060 -0.00060 1.83802 A15 1.96710 0.00004 0.00000 0.00054 0.00054 1.96764 A16 1.86847 0.00001 0.00000 -0.00074 -0.00074 1.86773 A17 1.94489 0.00000 0.00000 0.00068 0.00068 1.94557 A18 1.87179 0.00003 0.00000 -0.00008 -0.00008 1.87171 A19 1.96691 0.00003 0.00000 0.00052 0.00052 1.96743 A20 1.96397 0.00003 0.00000 -0.00007 -0.00007 1.96389 A21 1.83932 -0.00011 0.00000 -0.00051 -0.00051 1.83881 A22 1.94430 0.00000 0.00000 0.00067 0.00067 1.94497 A23 1.87194 0.00002 0.00000 -0.00002 -0.00002 1.87192 A24 1.86902 0.00002 0.00000 -0.00073 -0.00073 1.86829 D1 -2.82821 0.00005 0.00000 -0.00004 -0.00004 -2.82825 D2 -0.61089 0.00011 0.00000 0.00146 0.00146 -0.60943 D3 1.42110 0.00008 0.00000 0.00021 0.00021 1.42132 D4 0.58860 -0.00012 0.00000 -0.00852 -0.00852 0.58008 D5 2.80591 -0.00006 0.00000 -0.00702 -0.00702 2.79890 D6 -1.44528 -0.00010 0.00000 -0.00826 -0.00826 -1.45354 D7 -1.12054 -0.00002 0.00000 -0.00435 -0.00435 -1.12489 D8 1.09677 0.00004 0.00000 -0.00285 -0.00285 1.09393 D9 3.12877 0.00001 0.00000 -0.00409 -0.00409 3.12468 D10 2.80027 -0.00005 0.00000 -0.00625 -0.00625 2.79402 D11 -1.45284 -0.00009 0.00000 -0.00749 -0.00749 -1.46033 D12 0.58257 -0.00011 0.00000 -0.00767 -0.00767 0.57490 D13 -0.61661 0.00012 0.00000 0.00222 0.00222 -0.61439 D14 1.41346 0.00009 0.00000 0.00098 0.00098 1.41444 D15 -2.83431 0.00007 0.00000 0.00080 0.00080 -2.83351 D16 1.09185 0.00002 0.00000 -0.00192 -0.00192 1.08993 D17 3.12192 -0.00001 0.00000 -0.00315 -0.00315 3.11876 D18 -1.12585 -0.00004 0.00000 -0.00333 -0.00333 -1.12919 D19 -2.83423 0.00006 0.00000 -0.00012 -0.00012 -2.83435 D20 -0.61788 0.00011 0.00000 0.00117 0.00117 -0.61671 D21 1.41303 0.00009 0.00000 -0.00005 -0.00005 1.41298 D22 0.58244 -0.00012 0.00000 -0.00858 -0.00858 0.57385 D23 2.79878 -0.00006 0.00000 -0.00729 -0.00729 2.79149 D24 -1.45349 -0.00009 0.00000 -0.00851 -0.00851 -1.46200 D25 -1.12518 -0.00003 0.00000 -0.00438 -0.00438 -1.12956 D26 1.09117 0.00002 0.00000 -0.00310 -0.00310 1.08808 D27 3.12208 -0.00000 0.00000 -0.00432 -0.00432 3.11777 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.007787 0.001800 NO RMS Displacement 0.003037 0.001200 NO Predicted change in Energy=-4.278106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180014 -0.321542 0.110040 2 6 0 -0.027426 -0.050724 1.552704 3 1 0 1.015607 -0.045655 1.871724 4 1 0 -0.545116 0.856945 1.865729 5 1 0 -0.521106 -0.898823 2.062864 6 6 0 -1.448075 0.021252 -0.562346 7 1 0 -1.338136 0.107072 -1.644202 8 1 0 -2.120436 -0.836151 -0.372403 9 1 0 -1.924504 0.905860 -0.138028 10 6 0 0.776138 -1.222636 -0.562403 11 1 0 0.764917 -1.114795 -1.647662 12 1 0 1.787285 -1.132077 -0.163153 13 1 0 0.426579 -2.246130 -0.330813 14 17 0 1.250586 2.242335 -0.766322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475772 0.000000 3 H 2.146893 1.090741 0.000000 4 H 2.145827 1.090803 1.802936 0.000000 5 H 2.064731 1.106008 1.768026 1.766963 0.000000 6 C 1.475667 2.548894 3.463943 2.721997 2.932156 7 H 2.145302 3.458766 4.233812 3.675704 3.927047 8 H 2.064658 2.950190 3.936464 3.218297 2.914156 9 H 2.147394 2.715240 3.686290 2.433135 3.173378 10 C 1.475932 2.548091 2.714333 3.459219 2.946137 11 H 2.147478 3.464448 3.686731 4.236492 3.933002 12 H 2.145195 2.721518 2.432390 3.675957 3.215311 13 H 2.065513 2.928064 3.168629 3.924036 2.905689 14 Cl 3.064000 3.502759 3.499914 3.474414 4.583673 6 7 8 9 10 6 C 0.000000 7 H 1.090808 0.000000 8 H 1.106023 1.766107 0.000000 9 H 1.090670 1.802900 1.768593 0.000000 10 C 2.548407 2.721867 2.928414 3.464686 0.000000 11 H 2.714010 2.432242 3.166890 3.687144 1.090661 12 H 3.457901 3.673860 3.924492 4.234524 1.090881 13 H 2.951094 3.221299 2.911538 3.936978 1.106059 14 Cl 3.501084 3.468646 4.582144 3.501730 3.503242 11 12 13 14 11 H 0.000000 12 H 1.802583 0.000000 13 H 1.768752 1.766563 0.000000 14 Cl 3.504705 3.469657 4.584209 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): 4.4415684 1.8099268 1.8096319 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 211.8452435422 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180014 -0.321542 0.110040 2 C 2 1.9255 1.100 -0.027426 -0.050724 1.552704 3 H 3 1.4430 1.100 1.015607 -0.045655 1.871724 4 H 4 1.4430 1.100 -0.545116 0.856945 1.865729 5 H 5 1.4430 1.100 -0.521106 -0.898823 2.062864 6 C 6 1.9255 1.100 -1.448075 0.021252 -0.562346 7 H 7 1.4430 1.100 -1.338136 0.107072 -1.644202 8 H 8 1.4430 1.100 -2.120436 -0.836151 -0.372403 9 H 9 1.4430 1.100 -1.924504 0.905860 -0.138028 10 C 10 1.9255 1.100 0.776138 -1.222636 -0.562403 11 H 11 1.4430 1.100 0.764917 -1.114795 -1.647662 12 H 12 1.4430 1.100 1.787285 -1.132077 -0.163153 13 H 13 1.4430 1.100 0.426579 -2.246130 -0.330813 14 Cl 14 1.9735 1.100 1.250586 2.242335 -0.766322 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001246 -0.002113 0.000802 Rot= 1.000000 -0.000052 -0.000007 -0.000012 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= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1215. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 708 564. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1215. Iteration 1 A^-1*A deviation from orthogonality is 3.59D-12 for 710 679. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -618.023113159 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.005467509 0.009813999 -0.003330088 2 6 -0.000002758 -0.000011660 -0.000011217 3 1 -0.000010843 -0.000017828 0.000009549 4 1 -0.000006183 -0.000003248 0.000003547 5 1 -0.000021797 -0.000003274 -0.000002915 6 6 -0.000001523 0.000004915 0.000003466 7 1 0.000012880 0.000016187 -0.000007630 8 1 0.000001512 0.000015709 -0.000020304 9 1 0.000008617 0.000013406 -0.000006423 10 6 0.000005507 0.000004820 -0.000008457 11 1 0.000005774 -0.000000208 0.000001667 12 1 -0.000002648 -0.000010802 0.000006803 13 1 -0.000010566 0.000000164 -0.000010076 14 17 -0.005445483 -0.009822180 0.003372077 ------------------------------------------------------------------- Cartesian Forces: Max 0.009822180 RMS 0.002557903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011725962 RMS 0.001465752 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= -4.35D-06 DEPred=-4.28D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.0454D-01 7.9216D-02 Trust test= 1.02D+00 RLast= 2.64D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00412 0.00444 0.02040 0.04811 Eigenvalues --- 0.05111 0.05127 0.05597 0.06187 0.06264 Eigenvalues --- 0.08047 0.08490 0.15450 0.15888 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16007 0.16065 Eigenvalues --- 0.16805 0.24090 0.24202 0.29523 0.29792 Eigenvalues --- 0.29844 0.34018 0.34029 0.34262 0.34337 Eigenvalues --- 0.34368 0.34369 0.34369 0.34387 0.35416 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.04545737D-08 EMin= 4.75779835D-04 Quartic linear search produced a step of 0.01726. Iteration 1 RMS(Cart)= 0.00085002 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 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 2.78881 -0.00001 -0.00002 -0.00001 -0.00002 2.78878 R2 2.78861 0.00000 -0.00002 0.00002 -0.00000 2.78861 R3 2.78911 0.00001 -0.00002 0.00002 0.00001 2.78911 R4 5.79012 -0.01173 0.00000 0.00000 0.00000 5.79012 R5 2.06120 -0.00000 -0.00000 -0.00001 -0.00001 2.06119 R6 2.06132 0.00000 0.00000 0.00002 0.00002 2.06134 R7 2.09005 0.00000 0.00000 -0.00001 -0.00000 2.09005 R8 2.06133 0.00000 0.00000 0.00001 0.00001 2.06134 R9 2.09008 -0.00000 0.00000 -0.00001 -0.00000 2.09008 R10 2.06107 0.00000 -0.00000 -0.00000 -0.00000 2.06106 R11 2.06105 -0.00000 -0.00000 -0.00001 -0.00001 2.06104 R12 2.06147 0.00000 0.00000 0.00001 0.00002 2.06148 R13 2.09015 -0.00000 0.00000 -0.00000 0.00000 2.09015 A1 2.08478 -0.00001 0.00001 -0.00004 -0.00003 2.08474 A2 2.08339 0.00001 0.00001 0.00004 0.00005 2.08344 A3 1.64865 0.00000 -0.00004 -0.00007 -0.00011 1.64853 A4 2.08394 -0.00001 0.00001 0.00000 0.00001 2.08395 A5 1.64738 0.00001 -0.00004 0.00008 0.00004 1.64742 A6 1.64896 -0.00001 -0.00004 -0.00000 -0.00004 1.64892 A7 1.96670 0.00000 0.00001 0.00009 0.00010 1.96680 A8 1.96509 -0.00000 0.00000 -0.00011 -0.00011 1.96498 A9 1.83801 0.00000 -0.00001 0.00005 0.00004 1.83805 A10 1.94554 0.00000 0.00001 -0.00001 -0.00000 1.94554 A11 1.87077 -0.00000 -0.00000 0.00011 0.00011 1.87088 A12 1.86906 -0.00000 -0.00001 -0.00012 -0.00014 1.86892 A13 1.96446 -0.00000 0.00000 -0.00005 -0.00005 1.96442 A14 1.83802 0.00000 -0.00001 0.00001 0.00000 1.83802 A15 1.96764 0.00000 0.00001 0.00005 0.00006 1.96770 A16 1.86773 -0.00000 -0.00001 -0.00006 -0.00008 1.86765 A17 1.94557 -0.00000 0.00001 -0.00002 -0.00001 1.94557 A18 1.87171 0.00000 -0.00000 0.00006 0.00006 1.87177 A19 1.96743 0.00000 0.00001 0.00011 0.00011 1.96755 A20 1.96389 0.00000 -0.00000 -0.00008 -0.00008 1.96381 A21 1.83881 0.00000 -0.00001 0.00000 -0.00000 1.83880 A22 1.94497 -0.00000 0.00001 -0.00001 0.00001 1.94498 A23 1.87192 -0.00000 -0.00000 0.00007 0.00007 1.87198 A24 1.86829 0.00000 -0.00001 -0.00009 -0.00010 1.86819 D1 -2.82825 -0.00000 -0.00000 -0.00136 -0.00136 -2.82961 D2 -0.60943 -0.00000 0.00003 -0.00140 -0.00138 -0.61081 D3 1.42132 -0.00001 0.00000 -0.00157 -0.00157 1.41975 D4 0.58008 -0.00001 -0.00015 -0.00135 -0.00150 0.57858 D5 2.79890 -0.00000 -0.00012 -0.00139 -0.00151 2.79739 D6 -1.45354 -0.00001 -0.00014 -0.00156 -0.00170 -1.45524 D7 -1.12489 0.00001 -0.00008 -0.00131 -0.00139 -1.12628 D8 1.09393 0.00001 -0.00005 -0.00135 -0.00140 1.09253 D9 3.12468 0.00000 -0.00007 -0.00152 -0.00159 3.12308 D10 2.79402 0.00000 -0.00011 -0.00069 -0.00079 2.79323 D11 -1.46033 -0.00000 -0.00013 -0.00078 -0.00091 -1.46124 D12 0.57490 0.00000 -0.00013 -0.00067 -0.00080 0.57411 D13 -0.61439 0.00000 0.00004 -0.00069 -0.00066 -0.61505 D14 1.41444 0.00000 0.00002 -0.00079 -0.00077 1.41367 D15 -2.83351 0.00000 0.00001 -0.00067 -0.00066 -2.83417 D16 1.08993 -0.00001 -0.00003 -0.00065 -0.00068 1.08925 D17 3.11876 -0.00001 -0.00005 -0.00074 -0.00079 3.11797 D18 -1.12919 -0.00001 -0.00006 -0.00063 -0.00069 -1.12987 D19 -2.83435 0.00000 -0.00000 -0.00101 -0.00101 -2.83535 D20 -0.61671 0.00000 0.00002 -0.00099 -0.00097 -0.61768 D21 1.41298 0.00000 -0.00000 -0.00114 -0.00114 1.41184 D22 0.57385 0.00000 -0.00015 -0.00098 -0.00113 0.57272 D23 2.79149 0.00000 -0.00013 -0.00097 -0.00110 2.79039 D24 -1.46200 0.00000 -0.00015 -0.00112 -0.00127 -1.46327 D25 -1.12956 -0.00000 -0.00008 -0.00108 -0.00115 -1.13071 D26 1.08808 -0.00000 -0.00005 -0.00107 -0.00112 1.08696 D27 3.11777 -0.00000 -0.00007 -0.00121 -0.00129 3.11648 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002651 0.001800 NO RMS Displacement 0.000850 0.001200 YES Predicted change in Energy=-1.647523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180022 -0.321611 0.110035 2 6 0 -0.027399 -0.050773 1.552678 3 1 0 1.015531 -0.047031 1.872029 4 1 0 -0.543974 0.857671 1.865332 5 1 0 -0.522509 -0.897997 2.062901 6 6 0 -1.448113 0.021198 -0.562287 7 1 0 -1.338010 0.107777 -1.644070 8 1 0 -2.120164 -0.836618 -0.373115 9 1 0 -1.924958 0.905343 -0.137475 10 6 0 0.776175 -1.222583 -0.562517 11 1 0 0.764220 -1.115517 -1.647839 12 1 0 1.787523 -1.131159 -0.163948 13 1 0 0.427441 -2.246131 -0.329919 14 17 0 1.250557 2.242364 -0.766077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475759 0.000000 3 H 2.146943 1.090735 0.000000 4 H 2.145748 1.090813 1.802939 0.000000 5 H 2.064753 1.106006 1.768090 1.766880 0.000000 6 C 1.475666 2.548859 3.464115 2.722221 2.931429 7 H 2.145272 3.458617 4.233919 3.675423 3.926608 8 H 2.064659 2.950575 3.936585 3.219570 2.913837 9 H 2.147436 2.715051 3.686678 2.433233 3.171838 10 C 1.475936 2.548120 2.714079 3.459002 2.946991 11 H 2.147556 3.464628 3.687043 4.236415 3.933519 12 H 2.145149 2.721761 2.432387 3.675500 3.217059 13 H 2.065513 2.927566 3.167091 3.923819 2.906106 14 Cl 3.064000 3.502609 3.500880 3.473043 4.583530 6 7 8 9 10 6 C 0.000000 7 H 1.090813 0.000000 8 H 1.106022 1.766061 0.000000 9 H 1.090668 1.802899 1.768631 0.000000 10 C 2.548421 2.722019 2.928075 3.464801 0.000000 11 H 2.713847 2.432248 3.165814 3.687377 1.090656 12 H 3.457736 3.673509 3.924349 4.234448 1.090889 13 H 2.951691 3.222528 2.911852 3.937334 1.106060 14 Cl 3.501133 3.468142 4.582173 3.502379 3.503188 11 12 13 14 11 H 0.000000 12 H 1.802588 0.000000 13 H 1.768791 1.766502 0.000000 14 Cl 3.505622 3.468652 4.584140 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): 4.4415453 1.8099575 1.8096855 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 211.8462013751 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180022 -0.321611 0.110035 2 C 2 1.9255 1.100 -0.027399 -0.050773 1.552678 3 H 3 1.4430 1.100 1.015531 -0.047031 1.872029 4 H 4 1.4430 1.100 -0.543974 0.857671 1.865332 5 H 5 1.4430 1.100 -0.522509 -0.897997 2.062901 6 C 6 1.9255 1.100 -1.448113 0.021198 -0.562287 7 H 7 1.4430 1.100 -1.338010 0.107777 -1.644070 8 H 8 1.4430 1.100 -2.120164 -0.836618 -0.373115 9 H 9 1.4430 1.100 -1.924958 0.905343 -0.137475 10 C 10 1.9255 1.100 0.776175 -1.222583 -0.562517 11 H 11 1.4430 1.100 0.764220 -1.115517 -1.647839 12 H 12 1.4430 1.100 1.787523 -1.131159 -0.163948 13 H 13 1.4430 1.100 0.427441 -2.246131 -0.329919 14 Cl 14 1.9735 1.100 1.250557 2.242364 -0.766077 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000006 -0.000031 0.000073 Rot= 1.000000 -0.000030 0.000005 -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= 4487187. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1013. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 854 111. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1204. Iteration 1 A^-1*A deviation from orthogonality is 4.71D-12 for 869 680. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -618.023113183 A.U. after 6 cycles NFock= 6 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 0.005472716 0.009821598 -0.003345609 2 6 -0.000001569 -0.000015019 -0.000001227 3 1 -0.000010333 -0.000016312 0.000008718 4 1 -0.000005250 -0.000005077 0.000002671 5 1 -0.000021095 -0.000004189 -0.000004160 6 6 -0.000004183 0.000001869 0.000002533 7 1 0.000014035 0.000016593 -0.000006514 8 1 0.000000982 0.000015388 -0.000019364 9 1 0.000009545 0.000013113 -0.000006129 10 6 0.000003641 -0.000000956 0.000000644 11 1 0.000004036 0.000004162 0.000001321 12 1 -0.000005585 -0.000010137 0.000006928 13 1 -0.000012224 -0.000001031 -0.000009058 14 17 -0.005444715 -0.009820002 0.003369247 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821598 RMS 0.002559017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011722971 RMS 0.001465376 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-08 DEPred=-1.65D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 6.08D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00038 0.00364 0.00421 0.02136 0.04822 Eigenvalues --- 0.05089 0.05127 0.05474 0.05770 0.06213 Eigenvalues --- 0.06702 0.08398 0.15497 0.15882 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16023 0.16259 Eigenvalues --- 0.16766 0.23532 0.24217 0.29545 0.29741 Eigenvalues --- 0.30119 0.34012 0.34031 0.34263 0.34335 Eigenvalues --- 0.34367 0.34368 0.34371 0.34411 0.35411 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.71216993D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00987 -1.00987 Iteration 1 RMS(Cart)= 0.00089142 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000061 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 2.78878 -0.00000 -0.00002 -0.00001 -0.00003 2.78875 R2 2.78861 0.00000 -0.00000 0.00001 0.00001 2.78861 R3 2.78911 -0.00000 0.00001 -0.00002 -0.00001 2.78910 R4 5.79012 -0.01172 0.00000 0.00000 0.00000 5.79012 R5 2.06119 -0.00000 -0.00001 -0.00000 -0.00001 2.06118 R6 2.06134 0.00000 0.00002 0.00000 0.00002 2.06136 R7 2.09005 0.00000 -0.00000 0.00000 -0.00000 2.09005 R8 2.06134 0.00000 0.00001 0.00000 0.00001 2.06135 R9 2.09008 -0.00000 -0.00000 -0.00001 -0.00001 2.09007 R10 2.06106 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R11 2.06104 0.00000 -0.00001 0.00000 -0.00001 2.06103 R12 2.06148 -0.00000 0.00002 -0.00001 0.00001 2.06149 R13 2.09015 -0.00000 0.00000 -0.00000 -0.00000 2.09015 A1 2.08474 -0.00000 -0.00003 0.00000 -0.00003 2.08472 A2 2.08344 0.00001 0.00005 0.00002 0.00007 2.08351 A3 1.64853 0.00000 -0.00011 0.00009 -0.00002 1.64851 A4 2.08395 -0.00000 0.00001 -0.00004 -0.00002 2.08393 A5 1.64742 0.00001 0.00004 0.00014 0.00018 1.64760 A6 1.64892 -0.00001 -0.00004 -0.00018 -0.00023 1.64869 A7 1.96680 0.00000 0.00010 0.00003 0.00012 1.96692 A8 1.96498 -0.00000 -0.00011 -0.00002 -0.00013 1.96485 A9 1.83805 0.00000 0.00004 -0.00000 0.00004 1.83810 A10 1.94554 0.00000 -0.00000 0.00000 -0.00000 1.94554 A11 1.87088 0.00000 0.00011 0.00003 0.00014 1.87101 A12 1.86892 -0.00000 -0.00014 -0.00003 -0.00017 1.86876 A13 1.96442 -0.00000 -0.00005 -0.00003 -0.00007 1.96434 A14 1.83802 0.00000 0.00000 0.00001 0.00002 1.83804 A15 1.96770 0.00000 0.00006 0.00001 0.00007 1.96778 A16 1.86765 -0.00000 -0.00008 -0.00001 -0.00009 1.86756 A17 1.94557 -0.00000 -0.00001 -0.00001 -0.00002 1.94555 A18 1.87177 0.00000 0.00006 0.00003 0.00009 1.87186 A19 1.96755 -0.00000 0.00012 -0.00007 0.00005 1.96759 A20 1.96381 -0.00000 -0.00008 0.00000 -0.00008 1.96373 A21 1.83880 0.00000 -0.00000 0.00002 0.00002 1.83882 A22 1.94498 0.00000 0.00001 -0.00001 -0.00000 1.94497 A23 1.87198 -0.00000 0.00007 -0.00000 0.00006 1.87204 A24 1.86819 0.00000 -0.00011 0.00006 -0.00004 1.86815 D1 -2.82961 -0.00000 -0.00138 -0.00022 -0.00160 -2.83121 D2 -0.61081 -0.00000 -0.00139 -0.00022 -0.00161 -0.61242 D3 1.41975 -0.00001 -0.00158 -0.00027 -0.00185 1.41789 D4 0.57858 -0.00000 -0.00151 -0.00016 -0.00167 0.57691 D5 2.79739 -0.00000 -0.00152 -0.00016 -0.00168 2.79571 D6 -1.45524 -0.00001 -0.00172 -0.00021 -0.00193 -1.45717 D7 -1.12628 0.00001 -0.00140 -0.00000 -0.00141 -1.12769 D8 1.09253 0.00001 -0.00142 -0.00000 -0.00142 1.09111 D9 3.12308 0.00000 -0.00161 -0.00005 -0.00166 3.12142 D10 2.79323 0.00000 -0.00080 -0.00018 -0.00098 2.79225 D11 -1.46124 0.00000 -0.00092 -0.00020 -0.00111 -1.46235 D12 0.57411 0.00000 -0.00081 -0.00015 -0.00096 0.57315 D13 -0.61505 0.00000 -0.00066 -0.00023 -0.00089 -0.61594 D14 1.41367 0.00000 -0.00078 -0.00025 -0.00103 1.41265 D15 -2.83417 0.00000 -0.00067 -0.00020 -0.00087 -2.83504 D16 1.08925 -0.00001 -0.00069 -0.00036 -0.00105 1.08820 D17 3.11797 -0.00001 -0.00080 -0.00039 -0.00119 3.11678 D18 -1.12987 -0.00001 -0.00069 -0.00034 -0.00103 -1.13090 D19 -2.83535 0.00000 -0.00102 0.00035 -0.00067 -2.83602 D20 -0.61768 -0.00000 -0.00098 0.00029 -0.00070 -0.61838 D21 1.41184 0.00000 -0.00115 0.00038 -0.00078 1.41106 D22 0.57272 0.00000 -0.00114 0.00040 -0.00074 0.57198 D23 2.79039 0.00000 -0.00111 0.00034 -0.00077 2.78962 D24 -1.46327 0.00000 -0.00128 0.00043 -0.00085 -1.46412 D25 -1.13071 -0.00000 -0.00117 0.00035 -0.00081 -1.13153 D26 1.08696 -0.00000 -0.00113 0.00029 -0.00084 1.08612 D27 3.11648 0.00000 -0.00130 0.00038 -0.00092 3.11556 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002932 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-1.689747D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.180030 -0.321649 0.110070 2 6 0 -0.027360 -0.050772 1.552683 3 1 0 1.015453 -0.048477 1.872408 4 1 0 -0.542717 0.858525 1.864909 5 1 0 -0.524060 -0.897017 2.062982 6 6 0 -1.448207 0.021047 -0.562158 7 1 0 -1.337908 0.108567 -1.643853 8 1 0 -2.119792 -0.837335 -0.373933 9 1 0 -1.925633 0.904588 -0.136752 10 6 0 0.776219 -1.222453 -0.562621 11 1 0 0.763680 -1.115866 -1.647980 12 1 0 1.787716 -1.130327 -0.164585 13 1 0 0.428153 -2.246073 -0.329341 14 17 0 1.250785 2.242174 -0.766101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475742 0.000000 3 H 2.147007 1.090729 0.000000 4 H 2.145649 1.090825 1.802943 0.000000 5 H 2.064769 1.106005 1.768175 1.766779 0.000000 6 C 1.475671 2.548827 3.464328 2.722487 2.930572 7 H 2.145230 3.458434 4.234036 3.675074 3.926089 8 H 2.064672 2.951068 3.936764 3.221105 2.913500 9 H 2.147489 2.714838 3.687146 2.433356 3.170019 10 C 1.475931 2.548152 2.713820 3.458750 2.947953 11 H 2.147582 3.464738 3.687254 4.236186 3.934134 12 H 2.145092 2.721938 2.432309 3.674955 3.218819 13 H 2.065521 2.927260 3.165762 3.923754 2.906866 14 Cl 3.064000 3.502573 3.502027 3.471793 4.583483 6 7 8 9 10 6 C 0.000000 7 H 1.090820 0.000000 8 H 1.106017 1.766003 0.000000 9 H 1.090666 1.802893 1.768686 0.000000 10 C 2.548403 2.722170 2.927592 3.464920 0.000000 11 H 2.713673 2.432267 3.164677 3.687607 1.090652 12 H 3.457590 3.673230 3.924066 4.234456 1.090893 13 H 2.952078 3.223545 2.911796 3.937520 1.106060 14 Cl 3.501366 3.467573 4.582353 3.503548 3.502893 11 12 13 14 11 H 0.000000 12 H 1.802588 0.000000 13 H 1.768829 1.766478 0.000000 14 Cl 3.505911 3.467547 4.583868 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): 4.4415556 1.8099751 1.8097267 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 211.8471705577 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180030 -0.321649 0.110070 2 C 2 1.9255 1.100 -0.027360 -0.050772 1.552683 3 H 3 1.4430 1.100 1.015453 -0.048477 1.872408 4 H 4 1.4430 1.100 -0.542717 0.858525 1.864909 5 H 5 1.4430 1.100 -0.524060 -0.897017 2.062982 6 C 6 1.9255 1.100 -1.448207 0.021047 -0.562158 7 H 7 1.4430 1.100 -1.337908 0.108567 -1.643853 8 H 8 1.4430 1.100 -2.119792 -0.837335 -0.373933 9 H 9 1.4430 1.100 -1.925633 0.904588 -0.136752 10 C 10 1.9255 1.100 0.776219 -1.222453 -0.562621 11 H 11 1.4430 1.100 0.763680 -1.115866 -1.647980 12 H 12 1.4430 1.100 1.787716 -1.130327 -0.164585 13 H 13 1.4430 1.100 0.428153 -2.246073 -0.329341 14 Cl 14 1.9735 1.100 1.250785 2.242174 -0.766101 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.000091 -0.000097 0.000010 Rot= 1.000000 0.000005 -0.000004 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= 4479852. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 534. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 754 473. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 534. Iteration 1 A^-1*A deviation from orthogonality is 8.05D-12 for 795 680. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -618.023113206 A.U. after 6 cycles NFock= 6 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 0.005472465 0.009821654 -0.003357839 2 6 -0.000001734 -0.000013236 0.000008569 3 1 -0.000010351 -0.000015456 0.000007014 4 1 -0.000004268 -0.000006559 0.000003148 5 1 -0.000019476 -0.000005794 -0.000005845 6 6 -0.000002976 0.000005173 -0.000000433 7 1 0.000014497 0.000016651 -0.000005230 8 1 -0.000000011 0.000015394 -0.000016924 9 1 0.000009709 0.000012917 -0.000005642 10 6 0.000005573 -0.000004131 0.000003475 11 1 0.000003725 0.000003745 0.000001066 12 1 -0.000007025 -0.000012024 0.000006925 13 1 -0.000012965 -0.000002300 -0.000007107 14 17 -0.005447162 -0.009816033 0.003368823 ------------------------------------------------------------------- Cartesian Forces: Max 0.009821654 RMS 0.002559138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011720668 RMS 0.001465085 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-08 DEPred=-1.69D-08 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.31D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00042 0.00300 0.00423 0.02091 0.04315 Eigenvalues --- 0.04871 0.05130 0.05181 0.05633 0.06211 Eigenvalues --- 0.06517 0.08429 0.15449 0.15894 0.15993 Eigenvalues --- 0.16000 0.16001 0.16009 0.16034 0.16238 Eigenvalues --- 0.16868 0.23814 0.24227 0.29623 0.29839 Eigenvalues --- 0.30378 0.34008 0.34035 0.34262 0.34331 Eigenvalues --- 0.34367 0.34368 0.34375 0.34436 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.50722146D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.34826 -0.34826 0.00000 Iteration 1 RMS(Cart)= 0.00036042 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 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 2.78875 0.00000 -0.00001 0.00001 -0.00000 2.78874 R2 2.78861 0.00000 0.00000 0.00001 0.00002 2.78863 R3 2.78910 0.00000 -0.00000 0.00002 0.00002 2.78912 R4 5.79012 -0.01172 -0.00000 0.00000 0.00000 5.79012 R5 2.06118 -0.00000 -0.00000 -0.00000 -0.00001 2.06117 R6 2.06136 -0.00000 0.00001 0.00000 0.00001 2.06137 R7 2.09005 0.00000 -0.00000 0.00000 0.00000 2.09005 R8 2.06135 0.00000 0.00000 0.00000 0.00001 2.06136 R9 2.09007 -0.00000 -0.00000 -0.00001 -0.00001 2.09006 R10 2.06106 -0.00000 -0.00000 -0.00000 -0.00000 2.06106 R11 2.06103 0.00000 -0.00000 0.00000 0.00000 2.06104 R12 2.06149 -0.00000 0.00000 -0.00001 -0.00001 2.06148 R13 2.09015 0.00000 -0.00000 -0.00000 -0.00000 2.09015 A1 2.08472 -0.00000 -0.00001 -0.00001 -0.00002 2.08470 A2 2.08351 -0.00000 0.00002 0.00001 0.00003 2.08354 A3 1.64851 0.00000 -0.00001 0.00009 0.00009 1.64860 A4 2.08393 0.00000 -0.00001 -0.00002 -0.00003 2.08390 A5 1.64760 0.00000 0.00006 0.00012 0.00018 1.64778 A6 1.64869 -0.00001 -0.00008 -0.00014 -0.00022 1.64847 A7 1.96692 0.00000 0.00004 0.00001 0.00005 1.96697 A8 1.96485 -0.00000 -0.00005 -0.00000 -0.00005 1.96480 A9 1.83810 -0.00000 0.00001 -0.00001 0.00000 1.83810 A10 1.94554 0.00000 -0.00000 0.00000 0.00000 1.94555 A11 1.87101 0.00000 0.00005 0.00003 0.00007 1.87109 A12 1.86876 -0.00000 -0.00006 -0.00002 -0.00008 1.86867 A13 1.96434 -0.00000 -0.00003 -0.00002 -0.00005 1.96429 A14 1.83804 0.00000 0.00001 0.00001 0.00002 1.83805 A15 1.96778 0.00000 0.00003 0.00001 0.00004 1.96781 A16 1.86756 -0.00000 -0.00003 -0.00001 -0.00004 1.86752 A17 1.94555 0.00000 -0.00001 -0.00001 -0.00002 1.94554 A18 1.87186 0.00000 0.00003 0.00002 0.00005 1.87191 A19 1.96759 -0.00000 0.00002 -0.00003 -0.00001 1.96758 A20 1.96373 0.00000 -0.00003 0.00002 -0.00001 1.96372 A21 1.83882 -0.00000 0.00001 0.00000 0.00001 1.83883 A22 1.94497 0.00000 -0.00000 -0.00001 -0.00001 1.94497 A23 1.87204 0.00000 0.00002 -0.00002 -0.00000 1.87204 A24 1.86815 0.00000 -0.00001 0.00004 0.00003 1.86817 D1 -2.83121 -0.00000 -0.00056 -0.00012 -0.00067 -2.83188 D2 -0.61242 -0.00000 -0.00056 -0.00011 -0.00067 -0.61308 D3 1.41789 -0.00000 -0.00065 -0.00014 -0.00079 1.41711 D4 0.57691 -0.00000 -0.00058 -0.00003 -0.00061 0.57630 D5 2.79571 -0.00000 -0.00059 -0.00002 -0.00060 2.79510 D6 -1.45717 -0.00000 -0.00067 -0.00006 -0.00073 -1.45789 D7 -1.12769 0.00000 -0.00049 0.00007 -0.00042 -1.12810 D8 1.09111 0.00000 -0.00049 0.00008 -0.00041 1.09070 D9 3.12142 0.00000 -0.00058 0.00005 -0.00053 3.12089 D10 2.79225 0.00000 -0.00034 -0.00009 -0.00043 2.79182 D11 -1.46235 0.00000 -0.00039 -0.00010 -0.00049 -1.46284 D12 0.57315 0.00000 -0.00033 -0.00007 -0.00040 0.57275 D13 -0.61594 0.00000 -0.00031 -0.00018 -0.00049 -0.61642 D14 1.41265 -0.00000 -0.00036 -0.00019 -0.00054 1.41210 D15 -2.83504 0.00000 -0.00030 -0.00015 -0.00045 -2.83549 D16 1.08820 -0.00000 -0.00037 -0.00027 -0.00063 1.08756 D17 3.11678 -0.00001 -0.00041 -0.00028 -0.00069 3.11609 D18 -1.13090 -0.00000 -0.00036 -0.00024 -0.00060 -1.13150 D19 -2.83602 -0.00000 -0.00023 0.00026 0.00003 -2.83599 D20 -0.61838 -0.00000 -0.00024 0.00024 -0.00000 -0.61838 D21 1.41106 0.00000 -0.00027 0.00030 0.00003 1.41109 D22 0.57198 0.00000 -0.00026 0.00035 0.00009 0.57207 D23 2.78962 0.00000 -0.00027 0.00033 0.00006 2.78968 D24 -1.46412 0.00000 -0.00030 0.00039 0.00009 -1.46403 D25 -1.13153 0.00000 -0.00028 0.00029 0.00001 -1.13152 D26 1.08612 -0.00000 -0.00029 0.00027 -0.00002 1.08610 D27 3.11556 0.00000 -0.00032 0.00033 0.00001 3.11557 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-6.674501D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4757 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4757 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4759 -DE/DX = 0.0 ! ! R4 R(1,14) 3.064 -DE/DX = -0.0117 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0908 -DE/DX = 0.0 ! ! R7 R(2,5) 1.106 -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) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4454 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.3763 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.4528 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4003 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.4006 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.4629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.6962 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5776 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.3152 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.4714 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2012 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0718 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5485 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.3118 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.7453 -DE/DX = 0.0 ! ! A16 A(7,6,8) 107.0033 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4719 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2498 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7349 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5134 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3566 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4389 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2603 -DE/DX = 0.0 ! ! A24 A(12,10,13) 107.0368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.2164 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.0888 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.2394 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 33.0546 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 160.1822 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -83.4895 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.6117 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5159 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.8442 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.9841 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -83.7866 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 32.8391 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.2906 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.9386 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.4357 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.3492 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.5784 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -64.7959 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.4921 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.4305 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.8478 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 32.772 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 159.8336 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -83.8881 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -64.8317 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.2299 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.5082 -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 -0.180961 -0.323287 0.110677 2 6 0 -0.028278 -0.052402 1.553285 3 1 0 1.014487 -0.050628 1.873156 4 1 0 -0.543206 0.857196 1.865361 5 1 0 -0.525579 -0.898290 2.063592 6 6 0 -1.449223 0.019261 -0.561487 7 1 0 -1.338847 0.107223 -1.643141 8 1 0 -2.120529 -0.839424 -0.373690 9 1 0 -1.926967 0.902499 -0.135811 10 6 0 0.775318 -1.224024 -0.562078 11 1 0 0.762732 -1.117387 -1.647432 12 1 0 1.786823 -1.131838 -0.164083 13 1 0 0.427313 -2.247672 -0.328833 14 17 0 1.263218 2.263706 -0.773788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475739 0.000000 3 H 2.147037 1.090724 0.000000 4 H 2.145618 1.090831 1.802946 0.000000 5 H 2.064768 1.106006 1.768220 1.766731 0.000000 6 C 1.475680 2.548819 3.464424 2.722608 2.930198 7 H 2.145208 3.458353 4.234081 3.674927 3.925854 8 H 2.064687 2.951297 3.936857 3.221772 2.913362 9 H 2.147521 2.714756 3.687350 2.433421 3.169244 10 C 1.475940 2.548181 2.713748 3.458677 2.948318 11 H 2.147580 3.464748 3.687262 4.236056 3.934394 12 H 2.145092 2.721970 2.432254 3.674770 3.219361 13 H 2.065533 2.927309 3.165522 3.923850 2.907324 14 Cl 3.092000 3.528114 3.524815 3.493787 4.609636 6 7 8 9 10 6 C 0.000000 7 H 1.090823 0.000000 8 H 1.106012 1.765977 0.000000 9 H 1.090665 1.802885 1.768715 0.000000 10 C 2.548400 2.722243 2.927343 3.464989 0.000000 11 H 2.713667 2.432349 3.164313 3.687739 1.090653 12 H 3.457593 3.673240 3.923881 4.234567 1.090890 13 H 2.952034 3.223703 2.911473 3.937445 1.106059 14 Cl 3.527030 3.489547 4.608605 3.526638 3.528049 11 12 13 14 11 H 0.000000 12 H 1.802581 0.000000 13 H 1.768829 1.766492 0.000000 14 Cl 3.527823 3.489358 4.609692 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): 4.4415397 1.7852470 1.7850179 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 211.2222825512 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.180961 -0.323287 0.110677 2 C 2 1.9255 1.100 -0.028278 -0.052402 1.553285 3 H 3 1.4430 1.100 1.014487 -0.050628 1.873156 4 H 4 1.4430 1.100 -0.543206 0.857196 1.865361 5 H 5 1.4430 1.100 -0.525579 -0.898290 2.063592 6 C 6 1.9255 1.100 -1.449223 0.019261 -0.561487 7 H 7 1.4430 1.100 -1.338847 0.107223 -1.643141 8 H 8 1.4430 1.100 -2.120529 -0.839424 -0.373690 9 H 9 1.4430 1.100 -1.926967 0.902499 -0.135811 10 C 10 1.9255 1.100 0.775318 -1.224024 -0.562078 11 H 11 1.4430 1.100 0.762732 -1.117387 -1.647432 12 H 12 1.4430 1.100 1.786823 -1.131838 -0.164083 13 H 13 1.4430 1.100 0.427313 -2.247672 -0.328833 14 Cl 14 1.9735 1.100 1.263218 2.263706 -0.773788 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006749 0.011823 -0.004124 Rot= 1.000000 0.000031 -0.000009 0.000034 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 3.11D-15 for 1223. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 887 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1223. Iteration 1 A^-1*A deviation from orthogonality is 7.98D-12 for 816 681. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022499629 A.U. after 8 cycles NFock= 8 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 0.004768603 0.008561004 -0.002933323 2 6 0.000202550 0.000322036 -0.000310965 3 1 0.000011350 -0.000056098 0.000040011 4 1 -0.000057307 -0.000007379 0.000039880 5 1 -0.000031322 -0.000020568 -0.000064774 6 6 0.000366271 0.000346514 -0.000032637 7 1 -0.000000718 -0.000011449 -0.000045053 8 1 0.000052103 -0.000007453 0.000008682 9 1 -0.000027081 0.000013837 0.000021311 10 6 0.000080175 0.000500713 -0.000056043 11 1 -0.000016978 -0.000017208 -0.000033017 12 1 0.000023117 -0.000040790 0.000034959 13 1 -0.000051973 0.000027907 0.000030386 14 17 -0.005318791 -0.009611066 0.003300584 ------------------------------------------------------------------- Cartesian Forces: Max 0.009611066 RMS 0.002375365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011469698 RMS 0.001435760 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 --- 0.00042 0.00300 0.00423 0.02091 0.04315 Eigenvalues --- 0.04871 0.05130 0.05181 0.05633 0.06211 Eigenvalues --- 0.06517 0.08430 0.15449 0.15894 0.15993 Eigenvalues --- 0.16000 0.16001 0.16009 0.16034 0.16238 Eigenvalues --- 0.16868 0.23813 0.24227 0.29623 0.29839 Eigenvalues --- 0.30378 0.34008 0.34035 0.34262 0.34331 Eigenvalues --- 0.34367 0.34368 0.34375 0.34436 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.76587723D-06 EMin= 4.22568321D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00218877 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 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 2.78874 -0.00023 0.00000 -0.00090 -0.00090 2.78784 R2 2.78863 -0.00024 0.00000 -0.00090 -0.00090 2.78774 R3 2.78912 -0.00025 0.00000 -0.00088 -0.00088 2.78825 R4 5.84303 -0.01147 0.00000 0.00000 0.00000 5.84303 R5 2.06117 0.00003 0.00000 -0.00001 -0.00001 2.06116 R6 2.06137 0.00004 0.00000 0.00007 0.00007 2.06144 R7 2.09005 -0.00001 0.00000 0.00019 0.00019 2.09024 R8 2.06136 0.00004 0.00000 0.00006 0.00006 2.06142 R9 2.09006 -0.00001 0.00000 0.00018 0.00018 2.09023 R10 2.06106 0.00003 0.00000 -0.00001 -0.00001 2.06104 R11 2.06104 0.00003 0.00000 0.00003 0.00003 2.06106 R12 2.06148 0.00003 0.00000 0.00001 0.00001 2.06149 R13 2.09015 -0.00001 0.00000 0.00019 0.00019 2.09034 A1 2.08470 0.00001 0.00000 0.00065 0.00064 2.08534 A2 2.08354 0.00002 0.00000 0.00069 0.00068 2.08422 A3 1.64860 -0.00004 0.00000 -0.00188 -0.00188 1.64672 A4 2.08390 0.00001 0.00000 0.00055 0.00054 2.08444 A5 1.64778 -0.00004 0.00000 -0.00180 -0.00180 1.64598 A6 1.64847 -0.00007 0.00000 -0.00344 -0.00344 1.64503 A7 1.96697 0.00004 0.00000 0.00052 0.00052 1.96749 A8 1.96480 0.00004 0.00000 0.00018 0.00018 1.96498 A9 1.83810 -0.00011 0.00000 -0.00063 -0.00063 1.83747 A10 1.94555 0.00000 0.00000 0.00076 0.00076 1.94630 A11 1.87109 0.00002 0.00000 -0.00020 -0.00020 1.87089 A12 1.86867 0.00001 0.00000 -0.00083 -0.00083 1.86785 A13 1.96429 0.00003 0.00000 -0.00001 -0.00001 1.96429 A14 1.83805 -0.00011 0.00000 -0.00052 -0.00052 1.83753 A15 1.96781 0.00003 0.00000 0.00052 0.00052 1.96833 A16 1.86752 0.00002 0.00000 -0.00068 -0.00068 1.86684 A17 1.94554 0.00000 0.00000 0.00064 0.00064 1.94617 A18 1.87191 0.00002 0.00000 -0.00010 -0.00010 1.87182 A19 1.96758 0.00002 0.00000 0.00017 0.00017 1.96775 A20 1.96372 0.00003 0.00000 0.00017 0.00017 1.96389 A21 1.83883 -0.00011 0.00000 -0.00046 -0.00046 1.83836 A22 1.94497 0.00001 0.00000 0.00062 0.00062 1.94559 A23 1.87204 0.00003 0.00000 -0.00025 -0.00025 1.87180 A24 1.86817 0.00002 0.00000 -0.00037 -0.00037 1.86780 D1 -2.83188 0.00005 0.00000 0.00132 0.00132 -2.83056 D2 -0.61308 0.00011 0.00000 0.00295 0.00295 -0.61013 D3 1.41711 0.00007 0.00000 0.00167 0.00167 1.41878 D4 0.57630 -0.00012 0.00000 -0.00672 -0.00672 0.56958 D5 2.79510 -0.00006 0.00000 -0.00509 -0.00509 2.79001 D6 -1.45789 -0.00009 0.00000 -0.00637 -0.00637 -1.46426 D7 -1.12810 -0.00002 0.00000 -0.00176 -0.00176 -1.12986 D8 1.09070 0.00005 0.00000 -0.00013 -0.00013 1.09057 D9 3.12089 0.00001 0.00000 -0.00141 -0.00141 3.11948 D10 2.79182 -0.00005 0.00000 -0.00585 -0.00586 2.78596 D11 -1.46284 -0.00008 0.00000 -0.00699 -0.00699 -1.46983 D12 0.57275 -0.00011 0.00000 -0.00716 -0.00716 0.56559 D13 -0.61642 0.00012 0.00000 0.00221 0.00221 -0.61421 D14 1.41210 0.00009 0.00000 0.00108 0.00108 1.41318 D15 -2.83549 0.00006 0.00000 0.00091 0.00091 -2.83458 D16 1.08756 0.00002 0.00000 -0.00273 -0.00273 1.08483 D17 3.11609 -0.00002 0.00000 -0.00387 -0.00387 3.11222 D18 -1.13150 -0.00004 0.00000 -0.00404 -0.00404 -1.13554 D19 -2.83599 0.00006 0.00000 0.00280 0.00280 -2.83320 D20 -0.61838 0.00011 0.00000 0.00393 0.00393 -0.61445 D21 1.41109 0.00008 0.00000 0.00329 0.00329 1.41438 D22 0.57207 -0.00011 0.00000 -0.00526 -0.00526 0.56681 D23 2.78968 -0.00006 0.00000 -0.00412 -0.00412 2.78556 D24 -1.46403 -0.00009 0.00000 -0.00476 -0.00476 -1.46880 D25 -1.13152 -0.00003 0.00000 -0.00126 -0.00126 -1.13278 D26 1.08610 0.00002 0.00000 -0.00013 -0.00013 1.08597 D27 3.11557 -0.00000 0.00000 -0.00077 -0.00077 3.11480 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.007645 0.001800 NO RMS Displacement 0.002189 0.001200 NO Predicted change in Energy=-3.882919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182591 -0.325891 0.111808 2 6 0 -0.028135 -0.052091 1.553187 3 1 0 1.014721 -0.051953 1.872741 4 1 0 -0.541943 0.858597 1.864053 5 1 0 -0.526928 -0.896136 2.065305 6 6 0 -1.449212 0.019232 -0.561091 7 1 0 -1.337254 0.109610 -1.642417 8 1 0 -2.120777 -0.840156 -0.376917 9 1 0 -1.927837 0.901085 -0.133556 10 6 0 0.775270 -1.223323 -0.562098 11 1 0 0.761561 -1.116223 -1.647407 12 1 0 1.786703 -1.129523 -0.164289 13 1 0 0.429569 -2.247958 -0.329277 14 17 0 1.263154 2.259660 -0.774314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475261 0.000000 3 H 2.146971 1.090716 0.000000 4 H 2.145345 1.090866 1.803435 0.000000 5 H 2.063952 1.106106 1.768165 1.766300 0.000000 6 C 1.475206 2.548474 3.464040 2.721946 2.930267 7 H 2.144811 3.457141 4.232520 3.672714 3.926240 8 H 2.063949 2.953896 3.938727 3.224969 2.916837 9 H 2.147454 2.713395 3.686754 2.431655 3.166629 10 C 1.475476 2.547876 2.712543 3.457694 2.950596 11 H 2.147297 3.464072 3.686218 4.234310 3.936098 12 H 2.144801 2.721069 2.430351 3.672789 3.221560 13 H 2.064858 2.928308 3.164447 3.924947 2.911414 14 Cl 3.092000 3.525462 3.523092 3.490320 4.607264 6 7 8 9 10 6 C 0.000000 7 H 1.090857 0.000000 8 H 1.106104 1.765631 0.000000 9 H 1.090657 1.803298 1.768721 0.000000 10 C 2.547992 2.721499 2.927148 3.464613 0.000000 11 H 2.712353 2.430580 3.161998 3.687023 1.090666 12 H 3.456623 3.671433 3.923945 4.233453 1.090893 13 H 2.953592 3.225543 2.913493 3.938546 1.106161 14 Cl 3.524473 3.484026 4.606275 3.526857 3.523385 11 12 13 14 11 H 0.000000 12 H 1.802979 0.000000 13 H 1.768759 1.766333 0.000000 14 Cl 3.522850 3.483217 4.605599 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): 4.4424562 1.7878620 1.7876380 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 211.3031481258 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.182591 -0.325891 0.111808 2 C 2 1.9255 1.100 -0.028135 -0.052091 1.553187 3 H 3 1.4430 1.100 1.014721 -0.051953 1.872741 4 H 4 1.4430 1.100 -0.541943 0.858597 1.864053 5 H 5 1.4430 1.100 -0.526928 -0.896136 2.065305 6 C 6 1.9255 1.100 -1.449212 0.019232 -0.561091 7 H 7 1.4430 1.100 -1.337254 0.109610 -1.642417 8 H 8 1.4430 1.100 -2.120777 -0.840156 -0.376917 9 H 9 1.4430 1.100 -1.927837 0.901085 -0.133556 10 C 10 1.9255 1.100 0.775270 -1.223323 -0.562098 11 H 11 1.4430 1.100 0.761561 -1.116223 -1.647407 12 H 12 1.4430 1.100 1.786703 -1.129523 -0.164289 13 H 13 1.4430 1.100 0.429569 -2.247958 -0.329277 14 Cl 14 1.9735 1.100 1.263154 2.259660 -0.774314 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000661 -0.002435 0.000330 Rot= 1.000000 0.000177 -0.000052 0.000198 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= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 770 473. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1207. Iteration 1 A^-1*A deviation from orthogonality is 5.23D-11 for 873 681. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022503553 A.U. after 8 cycles NFock= 8 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 0.005295337 0.009462845 -0.003232694 2 6 -0.000018743 -0.000012610 -0.000011179 3 1 -0.000007815 -0.000022390 0.000010657 4 1 -0.000001333 -0.000005272 0.000003429 5 1 -0.000011825 -0.000009556 -0.000002174 6 6 0.000017807 0.000013434 -0.000014716 7 1 0.000009991 0.000019051 -0.000005523 8 1 -0.000005153 0.000020289 -0.000011952 9 1 0.000009034 0.000015216 -0.000001374 10 6 -0.000017911 0.000016990 -0.000018208 11 1 0.000005658 -0.000003853 0.000003892 12 1 -0.000000086 -0.000012526 0.000010132 13 1 -0.000006586 -0.000004266 -0.000001304 14 17 -0.005268374 -0.009477350 0.003271015 ------------------------------------------------------------------- Cartesian Forces: Max 0.009477350 RMS 0.002470381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011325816 RMS 0.001415731 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= -3.92D-06 DEPred=-3.88D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 5.0454D-01 6.2946D-02 Trust test= 1.01D+00 RLast= 2.10D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00302 0.00424 0.02064 0.04315 Eigenvalues --- 0.04870 0.05126 0.05176 0.05635 0.06215 Eigenvalues --- 0.06514 0.08440 0.15447 0.15892 0.15993 Eigenvalues --- 0.16000 0.16002 0.16009 0.16034 0.16225 Eigenvalues --- 0.16920 0.23873 0.24273 0.29581 0.29817 Eigenvalues --- 0.30364 0.34008 0.34035 0.34261 0.34331 Eigenvalues --- 0.34367 0.34368 0.34375 0.34435 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.52526779D-08 EMin= 4.19712767D-04 Quartic linear search produced a step of 0.01122. Iteration 1 RMS(Cart)= 0.00106367 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000087 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 2.78784 -0.00001 -0.00001 -0.00000 -0.00001 2.78782 R2 2.78774 -0.00000 -0.00001 -0.00001 -0.00002 2.78772 R3 2.78825 -0.00001 -0.00001 -0.00005 -0.00006 2.78819 R4 5.84303 -0.01133 0.00000 0.00000 0.00000 5.84303 R5 2.06116 0.00000 -0.00000 -0.00001 -0.00001 2.06115 R6 2.06144 0.00000 0.00000 0.00002 0.00002 2.06145 R7 2.09024 0.00000 0.00000 -0.00001 -0.00001 2.09023 R8 2.06142 0.00000 0.00000 0.00001 0.00001 2.06143 R9 2.09023 0.00000 0.00000 0.00000 0.00000 2.09024 R10 2.06104 0.00000 -0.00000 -0.00000 -0.00000 2.06104 R11 2.06106 -0.00000 0.00000 -0.00002 -0.00002 2.06104 R12 2.06149 0.00001 0.00000 0.00002 0.00002 2.06151 R13 2.09034 0.00000 0.00000 0.00001 0.00002 2.09036 A1 2.08534 -0.00000 0.00001 -0.00002 -0.00002 2.08532 A2 2.08422 0.00000 0.00001 -0.00002 -0.00001 2.08421 A3 1.64672 -0.00000 -0.00002 -0.00008 -0.00011 1.64662 A4 2.08444 0.00000 0.00001 0.00004 0.00005 2.08449 A5 1.64598 0.00000 -0.00002 0.00006 0.00004 1.64602 A6 1.64503 -0.00000 -0.00004 0.00002 -0.00002 1.64502 A7 1.96749 0.00000 0.00001 0.00010 0.00011 1.96760 A8 1.96498 -0.00000 0.00000 -0.00013 -0.00013 1.96485 A9 1.83747 0.00001 -0.00001 0.00006 0.00005 1.83752 A10 1.94630 0.00000 0.00001 -0.00001 -0.00000 1.94630 A11 1.87089 -0.00001 -0.00000 0.00011 0.00011 1.87100 A12 1.86785 0.00000 -0.00001 -0.00012 -0.00013 1.86772 A13 1.96429 0.00001 -0.00000 -0.00003 -0.00003 1.96426 A14 1.83753 0.00000 -0.00001 0.00000 -0.00000 1.83753 A15 1.96833 -0.00000 0.00001 0.00004 0.00005 1.96838 A16 1.86684 -0.00000 -0.00001 -0.00005 -0.00006 1.86678 A17 1.94617 -0.00000 0.00001 -0.00000 0.00000 1.94618 A18 1.87182 -0.00000 -0.00000 0.00004 0.00004 1.87186 A19 1.96775 0.00001 0.00000 0.00018 0.00018 1.96793 A20 1.96389 -0.00000 0.00000 -0.00015 -0.00015 1.96374 A21 1.83836 0.00000 -0.00001 -0.00003 -0.00003 1.83833 A22 1.94559 -0.00000 0.00001 0.00003 0.00003 1.94563 A23 1.87180 -0.00000 -0.00000 0.00014 0.00014 1.87194 A24 1.86780 -0.00000 -0.00000 -0.00018 -0.00018 1.86761 D1 -2.83056 -0.00000 0.00001 -0.00143 -0.00142 -2.83198 D2 -0.61013 -0.00000 0.00003 -0.00147 -0.00144 -0.61157 D3 1.41878 0.00000 0.00002 -0.00165 -0.00163 1.41715 D4 0.56958 -0.00000 -0.00008 -0.00144 -0.00151 0.56807 D5 2.79001 -0.00000 -0.00006 -0.00148 -0.00154 2.78847 D6 -1.46426 -0.00000 -0.00007 -0.00166 -0.00173 -1.46599 D7 -1.12986 0.00000 -0.00002 -0.00141 -0.00143 -1.13129 D8 1.09057 0.00000 -0.00000 -0.00145 -0.00145 1.08912 D9 3.11948 0.00000 -0.00002 -0.00163 -0.00165 3.11784 D10 2.78596 0.00000 -0.00007 -0.00068 -0.00075 2.78522 D11 -1.46983 0.00000 -0.00008 -0.00076 -0.00084 -1.47067 D12 0.56559 -0.00000 -0.00008 -0.00069 -0.00077 0.56483 D13 -0.61421 0.00000 0.00002 -0.00068 -0.00066 -0.61487 D14 1.41318 0.00000 0.00001 -0.00076 -0.00075 1.41243 D15 -2.83458 0.00000 0.00001 -0.00069 -0.00068 -2.83526 D16 1.08483 -0.00000 -0.00003 -0.00062 -0.00065 1.08418 D17 3.11222 0.00000 -0.00004 -0.00069 -0.00074 3.11148 D18 -1.13554 -0.00000 -0.00005 -0.00062 -0.00067 -1.13621 D19 -2.83320 -0.00000 0.00003 -0.00179 -0.00175 -2.83495 D20 -0.61445 0.00000 0.00004 -0.00173 -0.00168 -0.61613 D21 1.41438 -0.00000 0.00004 -0.00204 -0.00200 1.41238 D22 0.56681 -0.00000 -0.00006 -0.00178 -0.00184 0.56497 D23 2.78556 -0.00000 -0.00005 -0.00172 -0.00177 2.78379 D24 -1.46880 -0.00001 -0.00005 -0.00203 -0.00208 -1.47088 D25 -1.13278 -0.00000 -0.00001 -0.00187 -0.00189 -1.13467 D26 1.08597 -0.00000 -0.00000 -0.00182 -0.00182 1.08415 D27 3.11480 -0.00001 -0.00001 -0.00212 -0.00213 3.11267 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002989 0.001800 NO RMS Displacement 0.001064 0.001200 YES Predicted change in Energy=-2.311034D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182614 -0.325947 0.111744 2 6 0 -0.028135 -0.052249 1.553131 3 1 0 1.014602 -0.053534 1.873055 4 1 0 -0.540763 0.859229 1.863660 5 1 0 -0.528431 -0.895405 2.065239 6 6 0 -1.449236 0.019259 -0.561093 7 1 0 -1.337112 0.110436 -1.642340 8 1 0 -2.120529 -0.840512 -0.377711 9 1 0 -1.928245 0.900642 -0.133022 10 6 0 0.775277 -1.223247 -0.562226 11 1 0 0.760437 -1.117459 -1.647638 12 1 0 1.787005 -1.128075 -0.165459 13 1 0 0.430844 -2.247930 -0.327700 14 17 0 1.263198 2.259726 -0.773910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475253 0.000000 3 H 2.147033 1.090712 0.000000 4 H 2.145257 1.090875 1.803436 0.000000 5 H 2.063981 1.106103 1.768228 1.766218 0.000000 6 C 1.475197 2.548448 3.464227 2.722187 2.929524 7 H 2.144785 3.457010 4.232664 3.672451 3.925789 8 H 2.063943 2.954255 3.938823 3.226225 2.916470 9 H 2.147478 2.713215 3.687159 2.431782 3.165062 10 C 1.475445 2.547831 2.712213 3.457397 2.951391 11 H 2.147384 3.464309 3.686708 4.234340 3.936489 12 H 2.144679 2.721339 2.430387 3.672221 3.223568 13 H 2.064814 2.927319 3.162193 3.924349 2.911303 14 Cl 3.092000 3.525322 3.524117 3.488904 4.607121 6 7 8 9 10 6 C 0.000000 7 H 1.090861 0.000000 8 H 1.106106 1.765596 0.000000 9 H 1.090656 1.803304 1.768746 0.000000 10 C 2.547995 2.721680 2.926811 3.464701 0.000000 11 H 2.712076 2.430528 3.160597 3.687249 1.090656 12 H 3.456321 3.670858 3.923846 4.233182 1.090906 13 H 2.954542 3.227357 2.914246 3.939125 1.106170 14 Cl 3.524526 3.483566 4.606307 3.527487 3.523348 11 12 13 14 11 H 0.000000 12 H 1.803001 0.000000 13 H 1.768851 1.766231 0.000000 14 Cl 3.524422 3.481635 4.605527 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): 4.4425163 1.7878964 1.7876726 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 211.3047379473 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.182614 -0.325947 0.111744 2 C 2 1.9255 1.100 -0.028135 -0.052249 1.553131 3 H 3 1.4430 1.100 1.014602 -0.053534 1.873055 4 H 4 1.4430 1.100 -0.540763 0.859229 1.863660 5 H 5 1.4430 1.100 -0.528431 -0.895405 2.065239 6 C 6 1.9255 1.100 -1.449236 0.019259 -0.561093 7 H 7 1.4430 1.100 -1.337112 0.110436 -1.642340 8 H 8 1.4430 1.100 -2.120529 -0.840512 -0.377711 9 H 9 1.4430 1.100 -1.928245 0.900642 -0.133022 10 C 10 1.9255 1.100 0.775277 -1.223247 -0.562226 11 H 11 1.4430 1.100 0.760437 -1.117459 -1.647638 12 H 12 1.4430 1.100 1.787005 -1.128075 -0.165459 13 H 13 1.4430 1.100 0.430844 -2.247930 -0.327700 14 Cl 14 1.9735 1.100 1.263198 2.259726 -0.773910 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.000006 -0.000012 0.000085 Rot= 1.000000 -0.000051 0.000017 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1200. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 710 566. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1200. Iteration 1 A^-1*A deviation from orthogonality is 4.64D-10 for 732 681. Iteration 2 A*A^-1 deviation from unit magnitude is 2.00D-15 for 522. Iteration 2 A*A^-1 deviation from orthogonality is 3.97D-15 for 681 518. Iteration 2 A^-1*A deviation from unit magnitude is 1.33D-15 for 1034. Iteration 2 A^-1*A deviation from orthogonality is 9.20D-16 for 1207 1107. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022503586 A.U. after 5 cycles NFock= 5 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 0.005293444 0.009473330 -0.003237354 2 6 -0.000019636 -0.000013277 -0.000000421 3 1 -0.000007782 -0.000019983 0.000008205 4 1 -0.000000146 -0.000005618 0.000004175 5 1 -0.000012092 -0.000008725 -0.000003579 6 6 0.000010591 0.000014175 -0.000010682 7 1 0.000012006 0.000019127 -0.000004213 8 1 -0.000004211 0.000019308 -0.000012556 9 1 0.000009085 0.000015381 -0.000002476 10 6 -0.000009776 -0.000001640 -0.000014855 11 1 0.000005904 0.000000478 0.000002940 12 1 -0.000001631 -0.000013502 0.000007674 13 1 -0.000007288 -0.000003070 -0.000004229 14 17 -0.005268468 -0.009475985 0.003267369 ------------------------------------------------------------------- Cartesian Forces: Max 0.009475985 RMS 0.002471146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011323670 RMS 0.001415460 Search for a local minimum. Step number 3 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.25D-08 DEPred=-2.31D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 7.64D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00037 0.00215 0.00423 0.02051 0.04320 Eigenvalues --- 0.04897 0.05130 0.05167 0.05633 0.06194 Eigenvalues --- 0.06238 0.08429 0.15446 0.15887 0.15970 Eigenvalues --- 0.16001 0.16009 0.16020 0.16065 0.16123 Eigenvalues --- 0.16811 0.23875 0.24227 0.29628 0.29884 Eigenvalues --- 0.31034 0.34007 0.34040 0.34260 0.34325 Eigenvalues --- 0.34336 0.34368 0.34373 0.34377 0.35432 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.47071457D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59362 -0.59362 Iteration 1 RMS(Cart)= 0.00064881 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000038 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 2.78782 -0.00000 -0.00001 0.00002 0.00001 2.78783 R2 2.78772 0.00000 -0.00001 0.00000 -0.00001 2.78771 R3 2.78819 0.00001 -0.00004 0.00004 0.00001 2.78819 R4 5.84303 -0.01132 -0.00000 0.00000 0.00000 5.84303 R5 2.06115 0.00000 -0.00001 0.00000 -0.00000 2.06115 R6 2.06145 0.00000 0.00001 -0.00000 0.00001 2.06146 R7 2.09023 -0.00000 -0.00000 -0.00001 -0.00001 2.09022 R8 2.06143 -0.00000 0.00000 -0.00000 0.00000 2.06143 R9 2.09024 0.00000 0.00000 0.00000 0.00001 2.09024 R10 2.06104 0.00000 -0.00000 0.00000 0.00000 2.06104 R11 2.06104 -0.00000 -0.00001 -0.00001 -0.00002 2.06102 R12 2.06151 0.00000 0.00001 0.00001 0.00002 2.06154 R13 2.09036 0.00000 0.00001 -0.00000 0.00001 2.09037 A1 2.08532 -0.00000 -0.00001 -0.00001 -0.00002 2.08530 A2 2.08421 0.00000 -0.00001 -0.00001 -0.00002 2.08419 A3 1.64662 0.00000 -0.00006 -0.00001 -0.00007 1.64655 A4 2.08449 0.00000 0.00003 0.00002 0.00005 2.08454 A5 1.64602 0.00000 0.00003 -0.00002 0.00000 1.64602 A6 1.64502 -0.00000 -0.00001 0.00003 0.00002 1.64504 A7 1.96760 -0.00000 0.00006 -0.00004 0.00002 1.96762 A8 1.96485 0.00000 -0.00008 0.00002 -0.00006 1.96479 A9 1.83752 0.00001 0.00003 0.00004 0.00007 1.83758 A10 1.94630 -0.00000 -0.00000 -0.00002 -0.00002 1.94628 A11 1.87100 -0.00000 0.00006 -0.00003 0.00004 1.87103 A12 1.86772 0.00000 -0.00008 0.00005 -0.00003 1.86768 A13 1.96426 0.00000 -0.00002 0.00001 -0.00000 1.96425 A14 1.83753 0.00000 -0.00000 -0.00000 -0.00000 1.83753 A15 1.96838 -0.00000 0.00003 -0.00001 0.00002 1.96840 A16 1.86678 -0.00000 -0.00004 0.00002 -0.00002 1.86676 A17 1.94618 -0.00000 0.00000 0.00000 0.00001 1.94619 A18 1.87186 -0.00000 0.00002 -0.00003 -0.00001 1.87185 A19 1.96793 0.00001 0.00011 0.00003 0.00014 1.96806 A20 1.96374 -0.00000 -0.00009 -0.00002 -0.00011 1.96363 A21 1.83833 0.00000 -0.00002 0.00003 0.00001 1.83834 A22 1.94563 -0.00000 0.00002 -0.00002 0.00000 1.94563 A23 1.87194 -0.00000 0.00008 0.00003 0.00012 1.87205 A24 1.86761 -0.00000 -0.00011 -0.00005 -0.00016 1.86745 D1 -2.83198 0.00000 -0.00084 0.00027 -0.00057 -2.83255 D2 -0.61157 -0.00000 -0.00086 0.00022 -0.00063 -0.61221 D3 1.41715 0.00000 -0.00097 0.00031 -0.00066 1.41649 D4 0.56807 -0.00000 -0.00090 0.00027 -0.00063 0.56744 D5 2.78847 -0.00000 -0.00091 0.00022 -0.00069 2.78778 D6 -1.46599 0.00000 -0.00103 0.00030 -0.00072 -1.46671 D7 -1.13129 0.00000 -0.00085 0.00024 -0.00061 -1.13190 D8 1.08912 -0.00000 -0.00086 0.00019 -0.00068 1.08844 D9 3.11784 0.00000 -0.00098 0.00027 -0.00070 3.11713 D10 2.78522 0.00000 -0.00044 0.00020 -0.00024 2.78497 D11 -1.47067 0.00000 -0.00050 0.00023 -0.00027 -1.47094 D12 0.56483 -0.00000 -0.00045 0.00019 -0.00027 0.56456 D13 -0.61487 0.00000 -0.00039 0.00020 -0.00019 -0.61506 D14 1.41243 0.00000 -0.00045 0.00023 -0.00022 1.41221 D15 -2.83526 0.00000 -0.00040 0.00019 -0.00022 -2.83548 D16 1.08418 -0.00000 -0.00038 0.00022 -0.00016 1.08403 D17 3.11148 0.00000 -0.00044 0.00026 -0.00018 3.11130 D18 -1.13621 -0.00000 -0.00040 0.00021 -0.00018 -1.13639 D19 -2.83495 -0.00000 -0.00104 -0.00026 -0.00130 -2.83625 D20 -0.61613 -0.00000 -0.00100 -0.00028 -0.00128 -0.61741 D21 1.41238 -0.00000 -0.00119 -0.00033 -0.00152 1.41086 D22 0.56497 -0.00000 -0.00109 -0.00026 -0.00135 0.56362 D23 2.78379 -0.00000 -0.00105 -0.00028 -0.00133 2.78246 D24 -1.47088 -0.00000 -0.00124 -0.00033 -0.00157 -1.47245 D25 -1.13467 -0.00000 -0.00112 -0.00025 -0.00137 -1.13604 D26 1.08415 -0.00000 -0.00108 -0.00027 -0.00135 1.08280 D27 3.11267 -0.00000 -0.00127 -0.00033 -0.00159 3.11108 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-9.424450D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182645 -0.325985 0.111681 2 6 0 -0.028191 -0.052394 1.553095 3 1 0 1.014495 -0.054315 1.873176 4 1 0 -0.540270 0.859442 1.863495 5 1 0 -0.529136 -0.895165 2.065190 6 6 0 -1.449237 0.019348 -0.561137 7 1 0 -1.337044 0.110839 -1.642349 8 1 0 -2.120490 -0.840524 -0.378063 9 1 0 -1.928350 0.900569 -0.132843 10 6 0 0.775275 -1.223236 -0.562321 11 1 0 0.759649 -1.118410 -1.647805 12 1 0 1.787218 -1.127078 -0.166302 13 1 0 0.431777 -2.247950 -0.326546 14 17 0 1.263249 2.259790 -0.773544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475257 0.000000 3 H 2.147048 1.090711 0.000000 4 H 2.145224 1.090879 1.803425 0.000000 5 H 2.064030 1.106097 1.768246 1.766197 0.000000 6 C 1.475193 2.548430 3.464287 2.722282 2.929252 7 H 2.144778 3.456965 4.232722 3.672356 3.925635 8 H 2.063939 2.954359 3.938824 3.226695 2.916313 9 H 2.147489 2.713139 3.687310 2.431835 3.164460 10 C 1.475449 2.547825 2.712056 3.457280 2.951767 11 H 2.147475 3.464512 3.687079 4.234492 3.936641 12 H 2.144618 2.721577 2.430513 3.671994 3.224722 13 H 2.064826 2.926617 3.160755 3.923906 2.910976 14 Cl 3.092000 3.525232 3.524498 3.488214 4.607038 6 7 8 9 10 6 C 0.000000 7 H 1.090861 0.000000 8 H 1.106109 1.765588 0.000000 9 H 1.090658 1.803310 1.768744 0.000000 10 C 2.548033 2.721784 2.926752 3.464763 0.000000 11 H 2.711922 2.430475 3.159853 3.687374 1.090646 12 H 3.456129 3.670445 3.923919 4.232955 1.090919 13 H 2.955316 3.228615 2.915059 3.939656 1.106174 14 Cl 3.524525 3.483438 4.606305 3.527646 3.523379 11 12 13 14 11 H 0.000000 12 H 1.803004 0.000000 13 H 1.768923 1.766140 0.000000 14 Cl 3.525645 3.480540 4.605526 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): 4.4424881 1.7879092 1.7876917 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 211.3049169130 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.182645 -0.325985 0.111681 2 C 2 1.9255 1.100 -0.028191 -0.052394 1.553095 3 H 3 1.4430 1.100 1.014495 -0.054315 1.873176 4 H 4 1.4430 1.100 -0.540270 0.859442 1.863495 5 H 5 1.4430 1.100 -0.529136 -0.895165 2.065190 6 C 6 1.9255 1.100 -1.449237 0.019348 -0.561137 7 H 7 1.4430 1.100 -1.337044 0.110839 -1.642349 8 H 8 1.4430 1.100 -2.120490 -0.840524 -0.378063 9 H 9 1.4430 1.100 -1.928350 0.900569 -0.132843 10 C 10 1.9255 1.100 0.775275 -1.223236 -0.562321 11 H 11 1.4430 1.100 0.759649 -1.118410 -1.647805 12 H 12 1.4430 1.100 1.787218 -1.127078 -0.166302 13 H 13 1.4430 1.100 0.431777 -2.247950 -0.326546 14 Cl 14 1.9735 1.100 1.263249 2.259790 -0.773544 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000008 -0.000001 0.000072 Rot= 1.000000 -0.000045 0.000020 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1219. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1223 1129. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1219. Iteration 1 A^-1*A deviation from orthogonality is 8.55D-10 for 712 680. Iteration 2 A*A^-1 deviation from unit magnitude is 2.00D-15 for 503. Iteration 2 A*A^-1 deviation from orthogonality is 2.44D-15 for 710 565. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 265. Iteration 2 A^-1*A deviation from orthogonality is 7.76D-16 for 1200 530. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -618.022503596 A.U. after 6 cycles NFock= 6 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 0.005293517 0.009473314 -0.003242880 2 6 -0.000012041 -0.000011964 0.000003596 3 1 -0.000007927 -0.000019244 0.000008071 4 1 -0.000000636 -0.000007264 0.000003756 5 1 -0.000014114 -0.000008389 -0.000005889 6 6 0.000007648 0.000013927 -0.000007488 7 1 0.000012905 0.000019089 -0.000004400 8 1 -0.000002515 0.000017519 -0.000013726 9 1 0.000010343 0.000014911 -0.000003153 10 6 -0.000006678 -0.000006895 -0.000003726 11 1 0.000003899 0.000004858 0.000001332 12 1 -0.000004757 -0.000012711 0.000006737 13 1 -0.000010871 -0.000001418 -0.000006751 14 17 -0.005268774 -0.009475733 0.003264521 ------------------------------------------------------------------- Cartesian Forces: Max 0.009475733 RMS 0.002471221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011322784 RMS 0.001415348 Search for a local minimum. Step number 4 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-08 DEPred=-9.42D-09 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.73D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00043 0.00177 0.00424 0.02048 0.04350 Eigenvalues --- 0.04868 0.05115 0.05176 0.05634 0.05967 Eigenvalues --- 0.06228 0.08424 0.15449 0.15897 0.15955 Eigenvalues --- 0.16001 0.16010 0.16027 0.16070 0.16228 Eigenvalues --- 0.16740 0.23886 0.24231 0.29582 0.29917 Eigenvalues --- 0.30764 0.33996 0.34047 0.34264 0.34285 Eigenvalues --- 0.34346 0.34368 0.34373 0.34380 0.35426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.28566515D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.01047 -0.01047 0.00000 Iteration 1 RMS(Cart)= 0.00009584 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 2.78783 0.00000 0.00000 0.00000 0.00000 2.78783 R2 2.78771 -0.00000 -0.00000 -0.00001 -0.00001 2.78770 R3 2.78819 0.00000 0.00000 0.00000 0.00000 2.78819 R4 5.84303 -0.01132 0.00000 0.00000 0.00000 5.84303 R5 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R6 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 R7 2.09022 -0.00000 -0.00000 -0.00000 -0.00000 2.09022 R8 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R9 2.09024 0.00000 0.00000 0.00000 0.00000 2.09025 R10 2.06104 -0.00000 0.00000 0.00000 0.00000 2.06105 R11 2.06102 -0.00000 -0.00000 -0.00000 -0.00000 2.06102 R12 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R13 2.09037 -0.00000 0.00000 -0.00000 -0.00000 2.09036 A1 2.08530 -0.00000 -0.00000 0.00000 0.00000 2.08530 A2 2.08419 -0.00000 -0.00000 -0.00001 -0.00001 2.08418 A3 1.64655 0.00000 -0.00000 0.00001 0.00001 1.64655 A4 2.08454 -0.00000 0.00000 0.00000 0.00000 2.08455 A5 1.64602 0.00000 0.00000 0.00001 0.00001 1.64603 A6 1.64504 -0.00000 0.00000 -0.00001 -0.00001 1.64503 A7 1.96762 -0.00000 0.00000 -0.00002 -0.00002 1.96760 A8 1.96479 -0.00000 -0.00000 0.00001 0.00001 1.96480 A9 1.83758 0.00000 0.00000 0.00001 0.00001 1.83760 A10 1.94628 -0.00000 -0.00000 -0.00001 -0.00001 1.94627 A11 1.87103 -0.00000 0.00000 -0.00002 -0.00002 1.87101 A12 1.86768 0.00000 -0.00000 0.00003 0.00003 1.86771 A13 1.96425 0.00000 -0.00000 0.00001 0.00001 1.96427 A14 1.83753 -0.00000 -0.00000 -0.00001 -0.00001 1.83752 A15 1.96840 -0.00000 0.00000 -0.00001 -0.00001 1.96839 A16 1.86676 0.00000 -0.00000 0.00001 0.00001 1.86677 A17 1.94619 0.00000 0.00000 0.00001 0.00001 1.94619 A18 1.87185 -0.00000 -0.00000 -0.00002 -0.00002 1.87183 A19 1.96806 -0.00000 0.00000 -0.00000 -0.00000 1.96806 A20 1.96363 -0.00000 -0.00000 -0.00002 -0.00002 1.96361 A21 1.83834 0.00000 0.00000 0.00002 0.00002 1.83836 A22 1.94563 0.00000 0.00000 -0.00001 -0.00001 1.94562 A23 1.87205 0.00000 0.00000 0.00003 0.00003 1.87208 A24 1.86745 -0.00000 -0.00000 -0.00001 -0.00001 1.86744 D1 -2.83255 -0.00000 -0.00001 0.00017 0.00016 -2.83238 D2 -0.61221 -0.00000 -0.00001 0.00015 0.00014 -0.61206 D3 1.41649 0.00000 -0.00001 0.00020 0.00019 1.41667 D4 0.56744 -0.00000 -0.00001 0.00017 0.00017 0.56760 D5 2.78778 -0.00000 -0.00001 0.00015 0.00015 2.78793 D6 -1.46671 0.00000 -0.00001 0.00020 0.00019 -1.46652 D7 -1.13190 0.00000 -0.00001 0.00018 0.00017 -1.13173 D8 1.08844 0.00000 -0.00001 0.00016 0.00015 1.08859 D9 3.11713 0.00000 -0.00001 0.00021 0.00020 3.11733 D10 2.78497 0.00000 -0.00000 0.00014 0.00013 2.78511 D11 -1.47094 0.00000 -0.00000 0.00015 0.00015 -1.47079 D12 0.56456 0.00000 -0.00000 0.00012 0.00012 0.56468 D13 -0.61506 0.00000 -0.00000 0.00013 0.00013 -0.61494 D14 1.41221 0.00000 -0.00000 0.00015 0.00014 1.41235 D15 -2.83548 0.00000 -0.00000 0.00012 0.00011 -2.83537 D16 1.08403 -0.00000 -0.00000 0.00012 0.00012 1.08415 D17 3.11130 -0.00000 -0.00000 0.00014 0.00014 3.11144 D18 -1.13639 -0.00000 -0.00000 0.00011 0.00011 -1.13628 D19 -2.83625 0.00000 -0.00001 -0.00008 -0.00010 -2.83635 D20 -0.61741 -0.00000 -0.00001 -0.00011 -0.00012 -0.61753 D21 1.41086 -0.00000 -0.00002 -0.00012 -0.00014 1.41073 D22 0.56362 0.00000 -0.00001 -0.00008 -0.00009 0.56353 D23 2.78246 -0.00000 -0.00001 -0.00010 -0.00012 2.78234 D24 -1.47245 -0.00000 -0.00002 -0.00012 -0.00013 -1.47258 D25 -1.13604 0.00000 -0.00001 -0.00008 -0.00009 -1.13614 D26 1.08280 -0.00000 -0.00001 -0.00011 -0.00012 1.08268 D27 3.11108 -0.00000 -0.00002 -0.00012 -0.00014 3.11094 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000259 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-7.324510D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4753 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4752 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4754 -DE/DX = 0.0 ! ! R4 R(1,14) 3.092 -DE/DX = -0.0113 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1061 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1061 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.4789 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.4153 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.3402 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4356 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.3102 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.2538 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7362 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5744 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2859 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5135 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.2022 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.0104 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5434 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2824 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.7809 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.9575 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5083 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2489 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7617 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5077 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3292 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.4761 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2608 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.9973 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.2931 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -35.0768 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.1587 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 32.5117 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.728 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.0365 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.8533 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.363 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.5985 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.5672 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -84.2785 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 32.3468 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.2406 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 80.9137 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.461 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.1101 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.2643 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.1104 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.5054 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.3751 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.8365 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 32.2929 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 159.4232 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -84.3652 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.0904 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 62.0399 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.2516 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00637345 RMS(Int)= 0.00000001 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 -0.183593 -0.327655 0.112244 2 6 0 -0.029156 -0.054094 1.553667 3 1 0 1.013544 -0.055877 1.873714 4 1 0 -0.541343 0.857664 1.864111 5 1 0 -0.529940 -0.896963 2.065752 6 6 0 -1.450167 0.017706 -0.560587 7 1 0 -1.337998 0.109088 -1.641811 8 1 0 -2.121481 -0.842099 -0.377403 9 1 0 -1.929209 0.898996 -0.132356 10 6 0 0.774328 -1.224910 -0.561751 11 1 0 0.758658 -1.120136 -1.647238 12 1 0 1.786283 -1.128673 -0.165779 13 1 0 0.430907 -2.249629 -0.325889 14 17 0 1.275467 2.281513 -0.780944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475258 0.000000 3 H 2.147039 1.090713 0.000000 4 H 2.145228 1.090878 1.803420 0.000000 5 H 2.064040 1.106095 1.768233 1.766212 0.000000 6 C 1.475190 2.548431 3.464262 2.722252 2.929351 7 H 2.144785 3.456989 4.232715 3.672399 3.925700 8 H 2.063933 2.954287 3.938789 3.226518 2.916337 9 H 2.147481 2.713163 3.687261 2.431823 3.164665 10 C 1.475449 2.547821 2.712075 3.457299 2.951684 11 H 2.147474 3.464519 3.687101 4.234533 3.936571 12 H 2.144606 2.721586 2.430544 3.672033 3.224641 13 H 2.064838 2.926561 3.160738 3.923855 2.910821 14 Cl 3.120000 3.550705 3.546718 3.510621 4.633129 6 7 8 9 10 6 C 0.000000 7 H 1.090861 0.000000 8 H 1.106111 1.765596 0.000000 9 H 1.090658 1.803313 1.768736 0.000000 10 C 2.548033 2.721764 2.926814 3.464746 0.000000 11 H 2.711900 2.430429 3.159903 3.687328 1.090644 12 H 3.456105 3.670402 3.923969 4.232899 1.090921 13 H 2.955390 3.228656 2.915216 3.939726 1.106172 14 Cl 3.549995 3.505812 4.632392 3.549925 3.548830 11 12 13 14 11 H 0.000000 12 H 1.803000 0.000000 13 H 1.768937 1.766131 0.000000 14 Cl 3.548067 3.502675 4.631588 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): 4.4424921 1.7636143 1.7634001 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 210.6883195172 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.183593 -0.327655 0.112244 2 C 2 1.9255 1.100 -0.029156 -0.054094 1.553667 3 H 3 1.4430 1.100 1.013544 -0.055877 1.873714 4 H 4 1.4430 1.100 -0.541343 0.857664 1.864111 5 H 5 1.4430 1.100 -0.529940 -0.896963 2.065752 6 C 6 1.9255 1.100 -1.450167 0.017706 -0.560587 7 H 7 1.4430 1.100 -1.337998 0.109088 -1.641811 8 H 8 1.4430 1.100 -2.121481 -0.842099 -0.377403 9 H 9 1.4430 1.100 -1.929209 0.898996 -0.132356 10 C 10 1.9255 1.100 0.774328 -1.224910 -0.561751 11 H 11 1.4430 1.100 0.758658 -1.120136 -1.647238 12 H 12 1.4430 1.100 1.786283 -1.128673 -0.165779 13 H 13 1.4430 1.100 0.430907 -2.249629 -0.325889 14 Cl 14 1.9735 1.100 1.275467 2.281513 -0.780944 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006654 0.011878 -0.004063 Rot= 1.000000 -0.000004 0.000006 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1212. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1208 1106. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1212. Iteration 1 A^-1*A deviation from orthogonality is 7.48D-10 for 731 680. Iteration 2 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1036. Iteration 2 A*A^-1 deviation from orthogonality is 5.87D-15 for 680 517. Iteration 2 A^-1*A deviation from unit magnitude is 1.55D-15 for 515. Iteration 2 A^-1*A deviation from orthogonality is 1.69D-15 for 1213 916. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -618.021910895 A.U. after 8 cycles NFock= 8 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 0.004614840 0.008264129 -0.002830052 2 6 0.000199198 0.000312304 -0.000306763 3 1 0.000017059 -0.000049422 0.000032779 4 1 -0.000055713 -0.000008869 0.000041448 5 1 -0.000030287 -0.000020649 -0.000061826 6 6 0.000356863 0.000337717 -0.000027285 7 1 0.000000976 -0.000007949 -0.000046080 8 1 0.000048540 -0.000004525 0.000007401 9 1 -0.000023411 0.000018642 0.000023505 10 6 0.000064393 0.000469904 -0.000056673 11 1 -0.000017808 -0.000017182 -0.000032186 12 1 0.000024126 -0.000043235 0.000034027 13 1 -0.000048443 0.000027665 0.000027196 14 17 -0.005150334 -0.009278531 0.003194510 ------------------------------------------------------------------- Cartesian Forces: Max 0.009278531 RMS 0.002294686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011082437 RMS 0.001387277 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 --- 0.00043 0.00177 0.00424 0.02048 0.04350 Eigenvalues --- 0.04868 0.05115 0.05176 0.05634 0.05967 Eigenvalues --- 0.06228 0.08424 0.15449 0.15897 0.15955 Eigenvalues --- 0.16001 0.16010 0.16027 0.16070 0.16228 Eigenvalues --- 0.16740 0.23886 0.24231 0.29582 0.29917 Eigenvalues --- 0.30764 0.33996 0.34047 0.34264 0.34285 Eigenvalues --- 0.34346 0.34368 0.34373 0.34380 0.35426 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.39165122D-06 EMin= 4.28671228D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00180906 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 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 2.78783 -0.00023 0.00000 -0.00088 -0.00088 2.78695 R2 2.78770 -0.00023 0.00000 -0.00093 -0.00093 2.78678 R3 2.78819 -0.00024 0.00000 -0.00088 -0.00088 2.78732 R4 5.89595 -0.01108 0.00000 0.00000 0.00000 5.89595 R5 2.06115 0.00003 0.00000 0.00003 0.00003 2.06118 R6 2.06146 0.00004 0.00000 0.00004 0.00004 2.06150 R7 2.09022 -0.00001 0.00000 0.00017 0.00017 2.09039 R8 2.06143 0.00004 0.00000 0.00006 0.00006 2.06148 R9 2.09025 -0.00001 0.00000 0.00020 0.00020 2.09045 R10 2.06105 0.00003 0.00000 0.00001 0.00001 2.06105 R11 2.06102 0.00003 0.00000 -0.00000 -0.00000 2.06102 R12 2.06154 0.00004 0.00000 0.00005 0.00005 2.06160 R13 2.09036 -0.00001 0.00000 0.00018 0.00018 2.09054 A1 2.08530 0.00002 0.00000 0.00067 0.00066 2.08597 A2 2.08418 0.00002 0.00000 0.00054 0.00053 2.08471 A3 1.64655 -0.00004 0.00000 -0.00198 -0.00198 1.64458 A4 2.08455 0.00000 0.00000 0.00060 0.00059 2.08514 A5 1.64603 -0.00004 0.00000 -0.00210 -0.00210 1.64393 A6 1.64503 -0.00006 0.00000 -0.00295 -0.00295 1.64208 A7 1.96760 0.00003 0.00000 0.00030 0.00029 1.96790 A8 1.96480 0.00004 0.00000 0.00029 0.00029 1.96509 A9 1.83760 -0.00011 0.00000 -0.00051 -0.00051 1.83709 A10 1.94627 0.00000 0.00000 0.00069 0.00069 1.94696 A11 1.87101 0.00002 0.00000 -0.00039 -0.00039 1.87062 A12 1.86771 0.00001 0.00000 -0.00055 -0.00055 1.86716 A13 1.96427 0.00003 0.00000 0.00013 0.00013 1.96440 A14 1.83752 -0.00010 0.00000 -0.00050 -0.00050 1.83702 A15 1.96839 0.00003 0.00000 0.00035 0.00035 1.96874 A16 1.86677 0.00002 0.00000 -0.00054 -0.00054 1.86623 A17 1.94619 0.00000 0.00000 0.00066 0.00066 1.94686 A18 1.87183 0.00002 0.00000 -0.00026 -0.00026 1.87157 A19 1.96806 0.00002 0.00000 0.00028 0.00028 1.96834 A20 1.96361 0.00003 0.00000 0.00006 0.00006 1.96367 A21 1.83836 -0.00010 0.00000 -0.00039 -0.00039 1.83797 A22 1.94562 0.00001 0.00000 0.00061 0.00061 1.94623 A23 1.87208 0.00002 0.00000 -0.00012 -0.00012 1.87196 A24 1.86744 0.00001 0.00000 -0.00057 -0.00057 1.86688 D1 -2.83238 0.00005 0.00000 0.00376 0.00376 -2.82863 D2 -0.61206 0.00011 0.00000 0.00520 0.00520 -0.60686 D3 1.41667 0.00008 0.00000 0.00438 0.00438 1.42105 D4 0.56760 -0.00011 0.00000 -0.00420 -0.00420 0.56340 D5 2.78793 -0.00005 0.00000 -0.00276 -0.00276 2.78517 D6 -1.46652 -0.00009 0.00000 -0.00358 -0.00358 -1.47010 D7 -1.13173 -0.00002 0.00000 0.00028 0.00028 -1.13145 D8 1.08859 0.00004 0.00000 0.00172 0.00172 1.09031 D9 3.11733 0.00000 0.00000 0.00090 0.00090 3.11823 D10 2.78511 -0.00005 0.00000 -0.00441 -0.00441 2.78070 D11 -1.47079 -0.00008 0.00000 -0.00529 -0.00529 -1.47608 D12 0.56468 -0.00010 0.00000 -0.00573 -0.00573 0.55895 D13 -0.61494 0.00011 0.00000 0.00354 0.00354 -0.61139 D14 1.41235 0.00008 0.00000 0.00266 0.00266 1.41501 D15 -2.83537 0.00006 0.00000 0.00222 0.00222 -2.83314 D16 1.08415 0.00002 0.00000 -0.00100 -0.00100 1.08315 D17 3.11144 -0.00001 0.00000 -0.00188 -0.00188 3.10956 D18 -1.13628 -0.00003 0.00000 -0.00232 -0.00232 -1.13860 D19 -2.83635 0.00006 0.00000 0.00179 0.00179 -2.83456 D20 -0.61753 0.00011 0.00000 0.00290 0.00290 -0.61463 D21 1.41073 0.00008 0.00000 0.00202 0.00202 1.41275 D22 0.56353 -0.00011 0.00000 -0.00618 -0.00618 0.55735 D23 2.78234 -0.00006 0.00000 -0.00506 -0.00506 2.77728 D24 -1.47258 -0.00009 0.00000 -0.00594 -0.00594 -1.47852 D25 -1.13614 -0.00003 0.00000 -0.00213 -0.00213 -1.13826 D26 1.08268 0.00002 0.00000 -0.00101 -0.00101 1.08167 D27 3.11094 -0.00000 0.00000 -0.00189 -0.00189 3.10905 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006854 0.001800 NO RMS Displacement 0.001809 0.001200 NO Predicted change in Energy=-3.695716D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.185268 -0.330249 0.113218 2 6 0 -0.029204 -0.054053 1.553484 3 1 0 1.013771 -0.055468 1.872686 4 1 0 -0.541892 0.857655 1.863320 5 1 0 -0.529271 -0.896421 2.067287 6 6 0 -1.449961 0.018116 -0.560527 7 1 0 -1.336426 0.110653 -1.641539 8 1 0 -2.122414 -0.841437 -0.379711 9 1 0 -1.928889 0.898945 -0.131212 10 6 0 0.774108 -1.224471 -0.561723 11 1 0 0.757030 -1.119966 -1.647213 12 1 0 1.786092 -1.126160 -0.166259 13 1 0 0.433426 -2.250098 -0.325392 14 17 0 1.275197 2.277886 -0.780689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474790 0.000000 3 H 2.146841 1.090729 0.000000 4 H 2.145030 1.090898 1.803876 0.000000 5 H 2.063317 1.106184 1.768064 1.765940 0.000000 6 C 1.474699 2.548097 3.463512 2.721112 2.930777 7 H 2.144465 3.456028 4.230934 3.670604 3.926969 8 H 2.063208 2.956136 3.940393 3.227406 2.920432 9 H 2.147295 2.712048 3.685886 2.429737 3.164753 10 C 1.474985 2.547408 2.711154 3.456579 2.952644 11 H 2.147253 3.463928 3.686294 4.233441 3.937265 12 H 2.144258 2.720703 2.429023 3.670724 3.225277 13 H 2.064214 2.926912 3.159865 3.924262 2.912755 14 Cl 3.120000 3.547924 3.543061 3.508511 4.630691 6 7 8 9 10 6 C 0.000000 7 H 1.090890 0.000000 8 H 1.106218 1.765351 0.000000 9 H 1.090661 1.803748 1.768653 0.000000 10 C 2.547647 2.720829 2.927402 3.464163 0.000000 11 H 2.710522 2.428377 3.158376 3.686247 1.090643 12 H 3.454975 3.668280 3.924672 4.231236 1.090949 13 H 2.957571 3.230753 2.918835 3.941409 1.106267 14 Cl 3.547044 3.501220 4.629765 3.548164 3.544791 11 12 13 14 11 H 0.000000 12 H 1.803395 0.000000 13 H 1.768934 1.765861 0.000000 14 Cl 3.544681 3.496579 4.628014 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): 4.4434778 1.7661765 1.7659290 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 210.7682130797 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.185268 -0.330249 0.113218 2 C 2 1.9255 1.100 -0.029204 -0.054053 1.553484 3 H 3 1.4430 1.100 1.013771 -0.055468 1.872686 4 H 4 1.4430 1.100 -0.541892 0.857655 1.863320 5 H 5 1.4430 1.100 -0.529271 -0.896421 2.067287 6 C 6 1.9255 1.100 -1.449961 0.018116 -0.560527 7 H 7 1.4430 1.100 -1.336426 0.110653 -1.641539 8 H 8 1.4430 1.100 -2.122414 -0.841437 -0.379711 9 H 9 1.4430 1.100 -1.928889 0.898945 -0.131212 10 C 10 1.9255 1.100 0.774108 -1.224471 -0.561723 11 H 11 1.4430 1.100 0.757030 -1.119966 -1.647213 12 H 12 1.4430 1.100 1.786092 -1.126160 -0.166259 13 H 13 1.4430 1.100 0.433426 -2.250098 -0.325392 14 Cl 14 1.9735 1.100 1.275197 2.277886 -0.780689 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000820 -0.002279 0.000474 Rot= 1.000000 0.000082 0.000001 0.000175 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 4.11D-15 for 505. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1209 1109. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 505. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-10 for 873 679. Iteration 2 A*A^-1 deviation from unit magnitude is 2.66D-15 for 505. Iteration 2 A*A^-1 deviation from orthogonality is 6.23D-15 for 679 517. Iteration 2 A^-1*A deviation from unit magnitude is 2.00D-15 for 507. Iteration 2 A^-1*A deviation from orthogonality is 1.09D-15 for 1185 1039. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -618.021914592 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.005123225 0.009149460 -0.003130826 2 6 -0.000003858 -0.000003294 -0.000001072 3 1 -0.000009219 -0.000022306 0.000008841 4 1 -0.000001171 -0.000008531 0.000008312 5 1 -0.000015413 -0.000009157 -0.000004052 6 6 -0.000002292 0.000014471 -0.000002061 7 1 0.000012473 0.000020924 -0.000003699 8 1 -0.000001530 0.000020196 -0.000016843 9 1 0.000009212 0.000016815 -0.000003965 10 6 -0.000001250 -0.000006768 -0.000006260 11 1 0.000003199 0.000001392 -0.000001539 12 1 -0.000003599 -0.000015574 0.000003108 13 1 -0.000012543 -0.000002261 -0.000010617 14 17 -0.005097235 -0.009155368 0.003160673 ------------------------------------------------------------------- Cartesian Forces: Max 0.009155368 RMS 0.002388256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010944916 RMS 0.001368117 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= -3.70D-06 DEPred=-3.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 5.0454D-01 5.7316D-02 Trust test= 1.00D+00 RLast= 1.91D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00177 0.00423 0.02039 0.04353 Eigenvalues --- 0.04861 0.05110 0.05173 0.05637 0.05969 Eigenvalues --- 0.06232 0.08433 0.15434 0.15897 0.15955 Eigenvalues --- 0.16001 0.16010 0.16028 0.16068 0.16227 Eigenvalues --- 0.16763 0.23944 0.24275 0.29647 0.29916 Eigenvalues --- 0.30864 0.33997 0.34047 0.34264 0.34285 Eigenvalues --- 0.34345 0.34368 0.34373 0.34381 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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= 4.28238072D-04 Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.00034911 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 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 2.78695 0.00000 -0.00000 0.00002 0.00001 2.78696 R2 2.78678 0.00001 -0.00000 0.00003 0.00003 2.78680 R3 2.78732 0.00001 -0.00000 0.00004 0.00004 2.78736 R4 5.89595 -0.01094 0.00000 0.00000 0.00000 5.89595 R5 2.06118 -0.00000 0.00000 -0.00001 -0.00001 2.06117 R6 2.06150 0.00000 0.00000 0.00001 0.00001 2.06151 R7 2.09039 0.00000 0.00000 -0.00000 -0.00000 2.09038 R8 2.06148 -0.00000 0.00000 0.00000 0.00000 2.06149 R9 2.09045 -0.00000 0.00000 -0.00001 -0.00001 2.09044 R10 2.06105 0.00000 0.00000 0.00000 0.00000 2.06105 R11 2.06102 0.00000 -0.00000 -0.00000 -0.00000 2.06101 R12 2.06160 0.00000 0.00000 0.00001 0.00001 2.06160 R13 2.09054 -0.00000 0.00000 -0.00000 -0.00000 2.09054 A1 2.08597 -0.00000 0.00000 -0.00001 -0.00001 2.08596 A2 2.08471 0.00000 0.00000 0.00002 0.00002 2.08474 A3 1.64458 -0.00000 -0.00000 -0.00004 -0.00004 1.64454 A4 2.08514 -0.00000 0.00000 -0.00000 -0.00000 2.08513 A5 1.64393 0.00000 -0.00000 0.00005 0.00005 1.64398 A6 1.64208 -0.00000 -0.00000 -0.00004 -0.00004 1.64204 A7 1.96790 0.00000 0.00000 0.00005 0.00005 1.96794 A8 1.96509 0.00000 0.00000 -0.00002 -0.00002 1.96507 A9 1.83709 0.00000 -0.00000 0.00002 0.00002 1.83711 A10 1.94696 -0.00000 0.00000 -0.00000 -0.00000 1.94696 A11 1.87062 -0.00000 -0.00000 0.00003 0.00003 1.87065 A12 1.86716 -0.00000 -0.00000 -0.00007 -0.00007 1.86709 A13 1.96440 -0.00000 0.00000 -0.00004 -0.00004 1.96435 A14 1.83702 0.00000 -0.00000 0.00001 0.00001 1.83703 A15 1.96874 0.00000 0.00000 0.00005 0.00005 1.96879 A16 1.86623 -0.00000 -0.00000 -0.00004 -0.00004 1.86619 A17 1.94686 -0.00000 0.00000 -0.00002 -0.00001 1.94684 A18 1.87157 -0.00000 -0.00000 0.00003 0.00003 1.87160 A19 1.96834 0.00000 0.00000 0.00005 0.00005 1.96839 A20 1.96367 0.00000 0.00000 -0.00002 -0.00002 1.96365 A21 1.83797 0.00000 -0.00000 0.00001 0.00001 1.83798 A22 1.94623 -0.00000 0.00000 -0.00001 -0.00001 1.94622 A23 1.87196 -0.00000 -0.00000 0.00003 0.00003 1.87199 A24 1.86688 -0.00000 -0.00000 -0.00005 -0.00005 1.86682 D1 -2.82863 -0.00000 0.00000 -0.00051 -0.00050 -2.82913 D2 -0.60686 0.00000 0.00000 -0.00049 -0.00048 -0.60735 D3 1.42105 -0.00000 0.00000 -0.00057 -0.00057 1.42049 D4 0.56340 -0.00000 -0.00000 -0.00054 -0.00054 0.56286 D5 2.78517 0.00000 -0.00000 -0.00052 -0.00052 2.78465 D6 -1.47010 -0.00000 -0.00000 -0.00060 -0.00060 -1.47070 D7 -1.13145 -0.00000 0.00000 -0.00047 -0.00047 -1.13192 D8 1.09031 0.00000 0.00000 -0.00045 -0.00045 1.08986 D9 3.11823 0.00000 0.00000 -0.00053 -0.00053 3.11770 D10 2.78070 -0.00000 -0.00000 -0.00038 -0.00038 2.78031 D11 -1.47608 -0.00000 -0.00000 -0.00044 -0.00044 -1.47652 D12 0.55895 -0.00000 -0.00000 -0.00037 -0.00037 0.55858 D13 -0.61139 0.00000 0.00000 -0.00035 -0.00034 -0.61174 D14 1.41501 -0.00000 0.00000 -0.00041 -0.00040 1.41461 D15 -2.83314 0.00000 0.00000 -0.00033 -0.00033 -2.83347 D16 1.08315 0.00000 -0.00000 -0.00036 -0.00037 1.08278 D17 3.10956 -0.00000 -0.00000 -0.00042 -0.00043 3.10913 D18 -1.13860 0.00000 -0.00000 -0.00035 -0.00035 -1.13895 D19 -2.83456 -0.00000 0.00000 -0.00046 -0.00046 -2.83502 D20 -0.61463 0.00000 0.00000 -0.00045 -0.00045 -0.61508 D21 1.41275 0.00000 0.00000 -0.00052 -0.00052 1.41223 D22 0.55735 -0.00000 -0.00000 -0.00049 -0.00049 0.55686 D23 2.77728 0.00000 -0.00000 -0.00048 -0.00048 2.77680 D24 -1.47852 0.00000 -0.00000 -0.00055 -0.00055 -1.47908 D25 -1.13826 -0.00000 -0.00000 -0.00052 -0.00052 -1.13879 D26 1.08167 -0.00000 -0.00000 -0.00052 -0.00052 1.08115 D27 3.10905 -0.00000 -0.00000 -0.00059 -0.00059 3.10846 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000946 0.001800 YES RMS Displacement 0.000349 0.001200 YES Predicted change in Energy=-2.409686D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4748 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4747 -DE/DX = 0.0 ! ! R3 R(1,10) 1.475 -DE/DX = 0.0 ! ! R4 R(1,14) 3.12 -DE/DX = -0.0109 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1062 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1062 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0909 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1063 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5172 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.4451 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.2273 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.4696 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.1902 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.0845 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7521 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.5912 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2575 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5528 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1788 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.9804 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5517 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2533 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.8007 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.927 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5466 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2329 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7775 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5099 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3079 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5106 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2554 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.9641 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -162.0685 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.7708 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.4204 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 32.2806 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.5783 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.2305 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.8274 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.4702 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.6614 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.3223 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -84.5731 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 32.0255 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -35.0303 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.0743 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.3271 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0598 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.1644 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.237 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.4085 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.2158 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 80.9446 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 31.9336 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 159.1264 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -84.7132 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.2178 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.975 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.1354 -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 -0.186213 -0.331935 0.113792 2 6 0 -0.030133 -0.055727 1.554062 3 1 0 1.012797 -0.057621 1.873396 4 1 0 -0.542427 0.856246 1.863789 5 1 0 -0.530708 -0.897777 2.067889 6 6 0 -1.450934 0.016431 -0.559929 7 1 0 -1.337298 0.109331 -1.640901 8 1 0 -2.123236 -0.843319 -0.379502 9 1 0 -1.930080 0.897037 -0.130402 10 6 0 0.773181 -1.226129 -0.561204 11 1 0 0.755774 -1.121973 -1.646721 12 1 0 1.785261 -1.127447 -0.166065 13 1 0 0.432868 -2.251774 -0.324424 14 17 0 1.287448 2.299587 -0.788050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474798 0.000000 3 H 2.146876 1.090725 0.000000 4 H 2.145029 1.090903 1.803875 0.000000 5 H 2.063334 1.106183 1.768077 1.765896 0.000000 6 C 1.474713 2.548105 3.463600 2.721228 2.930532 7 H 2.144449 3.455968 4.230970 3.670498 3.926828 8 H 2.063228 2.956357 3.940504 3.227976 2.920417 9 H 2.147342 2.712007 3.686069 2.429824 3.164188 10 C 1.475005 2.547451 2.711108 3.456544 2.952977 11 H 2.147302 3.464036 3.686480 4.233480 3.937465 12 H 2.144265 2.720860 2.429121 3.670623 3.225990 13 H 2.064238 2.926723 3.159279 3.924190 2.912894 14 Cl 3.148000 3.573375 3.565832 3.530428 4.656739 6 7 8 9 10 6 C 0.000000 7 H 1.090892 0.000000 8 H 1.106215 1.765324 0.000000 9 H 1.090661 1.803740 1.768672 0.000000 10 C 2.547675 2.720905 2.927250 3.464253 0.000000 11 H 2.710469 2.428394 3.157877 3.686386 1.090641 12 H 3.454931 3.668125 3.924619 4.231261 1.090953 13 H 2.957859 3.231319 2.918981 3.941597 1.106267 14 Cl 3.572616 3.523332 4.655914 3.571013 3.570239 11 12 13 14 11 H 0.000000 12 H 1.803391 0.000000 13 H 1.768951 1.765830 0.000000 14 Cl 3.567502 3.518416 4.654046 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): 4.4433805 1.7422783 1.7420481 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 210.1581983073 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.186213 -0.331935 0.113792 2 C 2 1.9255 1.100 -0.030133 -0.055727 1.554062 3 H 3 1.4430 1.100 1.012797 -0.057621 1.873396 4 H 4 1.4430 1.100 -0.542427 0.856246 1.863789 5 H 5 1.4430 1.100 -0.530708 -0.897777 2.067889 6 C 6 1.9255 1.100 -1.450934 0.016431 -0.559929 7 H 7 1.4430 1.100 -1.337298 0.109331 -1.640901 8 H 8 1.4430 1.100 -2.123236 -0.843319 -0.379502 9 H 9 1.4430 1.100 -1.930080 0.897037 -0.130402 10 C 10 1.9255 1.100 0.773181 -1.226129 -0.561204 11 H 11 1.4430 1.100 0.755774 -1.121973 -1.646721 12 H 12 1.4430 1.100 1.785261 -1.127447 -0.166065 13 H 13 1.4430 1.100 0.432868 -2.251774 -0.324424 14 Cl 14 1.9735 1.100 1.287448 2.299587 -0.788050 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006675 0.011861 -0.004043 Rot= 1.000000 -0.000009 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= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1219. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1214 1112. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1219. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-10 for 868 681. Iteration 2 A*A^-1 deviation from unit magnitude is 2.44D-15 for 521. Iteration 2 A*A^-1 deviation from orthogonality is 2.27D-15 for 684 527. Iteration 2 A^-1*A deviation from unit magnitude is 1.67D-15 for 520. Iteration 2 A^-1*A deviation from orthogonality is 1.26D-15 for 1230 398. Error on total polarization charges = 0.00954 SCF Done: E(RB3LYP) = -618.021341246 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 0.004476642 0.007987594 -0.002736848 2 6 0.000200770 0.000309898 -0.000306700 3 1 0.000021667 -0.000043321 0.000025937 4 1 -0.000050328 -0.000004239 0.000036442 5 1 -0.000030441 -0.000022075 -0.000058742 6 6 0.000344485 0.000323061 -0.000017567 7 1 0.000000828 -0.000008031 -0.000047842 8 1 0.000046671 -0.000002360 0.000004313 9 1 -0.000019734 0.000021973 0.000025114 10 6 0.000056194 0.000450809 -0.000048742 11 1 -0.000018398 -0.000019872 -0.000033603 12 1 0.000022215 -0.000046173 0.000032938 13 1 -0.000047948 0.000026087 0.000023475 14 17 -0.005002623 -0.008973350 0.003101826 ------------------------------------------------------------------- Cartesian Forces: Max 0.008973350 RMS 0.002221059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010731610 RMS 0.001343407 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 --- 0.00043 0.00177 0.00423 0.02039 0.04353 Eigenvalues --- 0.04861 0.05110 0.05172 0.05636 0.05969 Eigenvalues --- 0.06232 0.08433 0.15434 0.15897 0.15955 Eigenvalues --- 0.16001 0.16010 0.16028 0.16068 0.16227 Eigenvalues --- 0.16763 0.23944 0.24276 0.29647 0.29916 Eigenvalues --- 0.30864 0.33997 0.34047 0.34264 0.34285 Eigenvalues --- 0.34345 0.34368 0.34373 0.34381 0.35427 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.02401690D-06 EMin= 4.28238251D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00165847 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000389 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 2.78696 -0.00023 0.00000 -0.00086 -0.00086 2.78610 R2 2.78680 -0.00023 0.00000 -0.00088 -0.00088 2.78592 R3 2.78736 -0.00023 0.00000 -0.00082 -0.00082 2.78654 R4 5.94886 -0.01073 0.00000 0.00000 0.00000 5.94886 R5 2.06117 0.00003 0.00000 0.00003 0.00003 2.06120 R6 2.06151 0.00004 0.00000 0.00003 0.00003 2.06154 R7 2.09038 -0.00001 0.00000 0.00018 0.00018 2.09056 R8 2.06149 0.00004 0.00000 0.00006 0.00006 2.06155 R9 2.09044 -0.00001 0.00000 0.00019 0.00019 2.09063 R10 2.06105 0.00003 0.00000 0.00001 0.00001 2.06106 R11 2.06101 0.00003 0.00000 0.00001 0.00001 2.06102 R12 2.06160 0.00003 0.00000 0.00004 0.00004 2.06165 R13 2.09054 -0.00001 0.00000 0.00018 0.00018 2.09072 A1 2.08596 0.00002 0.00000 0.00067 0.00066 2.08661 A2 2.08474 0.00001 0.00000 0.00048 0.00047 2.08521 A3 1.64454 -0.00006 0.00000 -0.00213 -0.00213 1.64240 A4 2.08513 -0.00000 0.00000 0.00057 0.00056 2.08569 A5 1.64398 -0.00005 0.00000 -0.00226 -0.00226 1.64172 A6 1.64204 -0.00004 0.00000 -0.00247 -0.00247 1.63957 A7 1.96794 0.00002 0.00000 0.00020 0.00020 1.96815 A8 1.96507 0.00003 0.00000 0.00032 0.00032 1.96539 A9 1.83711 -0.00010 0.00000 -0.00050 -0.00050 1.83661 A10 1.94696 0.00000 0.00000 0.00067 0.00067 1.94763 A11 1.87065 0.00002 0.00000 -0.00040 -0.00040 1.87024 A12 1.86709 0.00001 0.00000 -0.00046 -0.00046 1.86663 A13 1.96435 0.00002 0.00000 0.00010 0.00010 1.96446 A14 1.83703 -0.00009 0.00000 -0.00041 -0.00041 1.83662 A15 1.96879 0.00002 0.00000 0.00030 0.00030 1.96909 A16 1.86619 0.00001 0.00000 -0.00052 -0.00052 1.86567 A17 1.94684 0.00001 0.00000 0.00063 0.00063 1.94748 A18 1.87160 0.00002 0.00000 -0.00025 -0.00025 1.87135 A19 1.96839 0.00002 0.00000 0.00027 0.00027 1.96865 A20 1.96365 0.00003 0.00000 0.00014 0.00014 1.96378 A21 1.83798 -0.00010 0.00000 -0.00040 -0.00040 1.83758 A22 1.94622 0.00000 0.00000 0.00061 0.00061 1.94683 A23 1.87199 0.00002 0.00000 -0.00021 -0.00021 1.87178 A24 1.86682 0.00001 0.00000 -0.00055 -0.00055 1.86627 D1 -2.82913 0.00006 0.00000 0.00445 0.00445 -2.82469 D2 -0.60735 0.00011 0.00000 0.00581 0.00581 -0.60153 D3 1.42049 0.00008 0.00000 0.00513 0.00513 1.42561 D4 0.56286 -0.00010 0.00000 -0.00334 -0.00334 0.55953 D5 2.78465 -0.00005 0.00000 -0.00197 -0.00197 2.78268 D6 -1.47070 -0.00008 0.00000 -0.00265 -0.00266 -1.47336 D7 -1.13192 -0.00003 0.00000 0.00069 0.00069 -1.13123 D8 1.08986 0.00003 0.00000 0.00205 0.00205 1.09192 D9 3.11770 -0.00001 0.00000 0.00137 0.00137 3.11907 D10 2.78031 -0.00006 0.00000 -0.00410 -0.00410 2.77622 D11 -1.47652 -0.00009 0.00000 -0.00491 -0.00491 -1.48143 D12 0.55858 -0.00011 0.00000 -0.00531 -0.00531 0.55327 D13 -0.61174 0.00010 0.00000 0.00367 0.00368 -0.60806 D14 1.41461 0.00007 0.00000 0.00286 0.00286 1.41747 D15 -2.83347 0.00006 0.00000 0.00247 0.00247 -2.83101 D16 1.08278 0.00003 0.00000 -0.00041 -0.00041 1.08237 D17 3.10913 0.00000 0.00000 -0.00123 -0.00123 3.10791 D18 -1.13895 -0.00002 0.00000 -0.00162 -0.00162 -1.14057 D19 -2.83502 0.00006 0.00000 0.00245 0.00245 -2.83257 D20 -0.61508 0.00011 0.00000 0.00363 0.00363 -0.61145 D21 1.41223 0.00008 0.00000 0.00280 0.00280 1.41503 D22 0.55686 -0.00010 0.00000 -0.00535 -0.00535 0.55151 D23 2.77680 -0.00005 0.00000 -0.00417 -0.00417 2.77263 D24 -1.47908 -0.00008 0.00000 -0.00499 -0.00499 -1.48407 D25 -1.13879 -0.00003 0.00000 -0.00138 -0.00138 -1.14017 D26 1.08115 0.00002 0.00000 -0.00020 -0.00020 1.08095 D27 3.10846 -0.00000 0.00000 -0.00103 -0.00103 3.10744 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.005873 0.001800 NO RMS Displacement 0.001659 0.001200 NO Predicted change in Energy=-3.512040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.187814 -0.334494 0.114728 2 6 0 -0.030088 -0.055596 1.553833 3 1 0 1.013194 -0.056461 1.872082 4 1 0 -0.543364 0.856009 1.863071 5 1 0 -0.529259 -0.897520 2.069434 6 6 0 -1.450669 0.016853 -0.559926 7 1 0 -1.335703 0.110541 -1.640722 8 1 0 -2.124309 -0.842401 -0.381536 9 1 0 -1.929439 0.897278 -0.129590 10 6 0 0.772926 -1.225898 -0.561102 11 1 0 0.754646 -1.121627 -1.646598 12 1 0 1.784910 -1.125871 -0.165991 13 1 0 0.434678 -2.252359 -0.324459 14 17 0 1.286592 2.296480 -0.787494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474342 0.000000 3 H 2.146629 1.090743 0.000000 4 H 2.144858 1.090919 1.804316 0.000000 5 H 2.062634 1.106279 1.767905 1.765686 0.000000 6 C 1.474247 2.547798 3.462753 2.719982 2.932339 7 H 2.144134 3.455056 4.229066 3.668800 3.928333 8 H 2.062586 2.958121 3.942134 3.228350 2.924804 9 H 2.147140 2.710981 3.684481 2.427675 3.165046 10 C 1.474574 2.547035 2.710294 3.455947 2.953513 11 H 2.147109 3.463378 3.685449 4.232452 3.937960 12 H 2.143996 2.719835 2.427535 3.669578 3.225624 13 H 2.063634 2.927415 3.159342 3.924768 2.914702 14 Cl 3.148000 3.570395 3.561520 3.528342 4.654137 6 7 8 9 10 6 C 0.000000 7 H 1.090924 0.000000 8 H 1.106315 1.765091 0.000000 9 H 1.090668 1.804161 1.768596 0.000000 10 C 2.547313 2.719920 2.928017 3.463648 0.000000 11 H 2.709318 2.426485 3.157013 3.685322 1.090646 12 H 3.453979 3.666302 3.925405 4.229757 1.090976 13 H 2.959612 3.232660 2.922269 3.942998 1.106360 14 Cl 3.569465 3.518915 4.653130 3.568398 3.566827 11 12 13 14 11 H 0.000000 12 H 1.803790 0.000000 13 H 1.768894 1.765563 0.000000 14 Cl 3.564334 3.513840 4.651031 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): 4.4443148 1.7447392 1.7444680 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 210.2349848478 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.187814 -0.334494 0.114728 2 C 2 1.9255 1.100 -0.030088 -0.055596 1.553833 3 H 3 1.4430 1.100 1.013194 -0.056461 1.872082 4 H 4 1.4430 1.100 -0.543364 0.856009 1.863071 5 H 5 1.4430 1.100 -0.529259 -0.897520 2.069434 6 C 6 1.9255 1.100 -1.450669 0.016853 -0.559926 7 H 7 1.4430 1.100 -1.335703 0.110541 -1.640722 8 H 8 1.4430 1.100 -2.124309 -0.842401 -0.381536 9 H 9 1.4430 1.100 -1.929439 0.897278 -0.129590 10 C 10 1.9255 1.100 0.772926 -1.225898 -0.561102 11 H 11 1.4430 1.100 0.754646 -1.121627 -1.646598 12 H 12 1.4430 1.100 1.784910 -1.125871 -0.165991 13 H 13 1.4430 1.100 0.434678 -2.252359 -0.324459 14 Cl 14 1.9735 1.100 1.286592 2.296480 -0.787494 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000993 -0.002083 0.000575 Rot= 1.000000 0.000045 -0.000001 0.000097 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= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 829 108. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-11 for 866 680. Error on total polarization charges = 0.00954 SCF Done: E(RB3LYP) = -618.021344769 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.004975393 0.008851218 -0.003034537 2 6 -0.000002587 -0.000000142 -0.000007865 3 1 -0.000005560 -0.000020057 0.000007846 4 1 0.000002228 -0.000006216 0.000005632 5 1 -0.000012399 -0.000007801 -0.000003124 6 6 -0.000000698 0.000010959 0.000001520 7 1 0.000010067 0.000020796 -0.000004997 8 1 -0.000000998 0.000019939 -0.000016550 9 1 0.000011882 0.000016596 -0.000002679 10 6 -0.000015212 -0.000011950 0.000003075 11 1 0.000000479 0.000001845 -0.000002349 12 1 -0.000002901 -0.000012928 0.000001678 13 1 -0.000014135 -0.000001452 -0.000013661 14 17 -0.004945560 -0.008860808 0.003066011 ------------------------------------------------------------------- Cartesian Forces: Max 0.008860808 RMS 0.002312922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010600560 RMS 0.001325076 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= -3.52D-06 DEPred=-3.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4721D-02 Trust test= 1.00D+00 RLast= 1.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00177 0.00423 0.02039 0.04321 Eigenvalues --- 0.04870 0.05106 0.05170 0.05639 0.05968 Eigenvalues --- 0.06236 0.08441 0.15428 0.15896 0.15955 Eigenvalues --- 0.16001 0.16010 0.16028 0.16070 0.16226 Eigenvalues --- 0.16797 0.23999 0.24318 0.29659 0.29906 Eigenvalues --- 0.30882 0.33997 0.34047 0.34262 0.34285 Eigenvalues --- 0.34343 0.34368 0.34372 0.34381 0.35419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.41373580D-08 EMin= 4.28224873D-04 Quartic linear search produced a step of 0.00329. Iteration 1 RMS(Cart)= 0.00022272 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 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 2.78610 -0.00000 -0.00000 0.00001 0.00001 2.78611 R2 2.78592 0.00000 -0.00000 0.00001 0.00001 2.78593 R3 2.78654 0.00000 -0.00000 -0.00001 -0.00001 2.78653 R4 5.94886 -0.01060 0.00000 0.00000 0.00000 5.94886 R5 2.06120 0.00000 0.00000 -0.00000 -0.00000 2.06120 R6 2.06154 0.00000 0.00000 0.00000 0.00000 2.06154 R7 2.09056 -0.00000 0.00000 -0.00000 -0.00000 2.09056 R8 2.06155 0.00000 0.00000 0.00001 0.00001 2.06155 R9 2.09063 -0.00000 0.00000 -0.00001 -0.00001 2.09063 R10 2.06106 -0.00000 0.00000 -0.00000 -0.00000 2.06106 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06102 R12 2.06165 0.00000 0.00000 0.00001 0.00001 2.06165 R13 2.09072 -0.00000 0.00000 -0.00000 -0.00000 2.09072 A1 2.08661 0.00000 0.00000 0.00000 0.00001 2.08662 A2 2.08521 0.00001 0.00000 0.00002 0.00002 2.08523 A3 1.64240 -0.00001 -0.00001 -0.00015 -0.00016 1.64224 A4 2.08569 -0.00001 0.00000 -0.00002 -0.00002 2.08568 A5 1.64172 -0.00000 -0.00001 -0.00006 -0.00007 1.64165 A6 1.63957 0.00001 -0.00001 0.00020 0.00019 1.63976 A7 1.96815 0.00000 0.00000 0.00002 0.00002 1.96817 A8 1.96539 -0.00000 0.00000 -0.00002 -0.00002 1.96537 A9 1.83661 0.00000 -0.00000 0.00002 0.00002 1.83663 A10 1.94763 -0.00000 0.00000 -0.00001 -0.00001 1.94762 A11 1.87024 -0.00000 -0.00000 0.00001 0.00001 1.87026 A12 1.86663 -0.00000 -0.00000 -0.00002 -0.00002 1.86661 A13 1.96446 -0.00000 0.00000 -0.00003 -0.00003 1.96443 A14 1.83662 0.00000 -0.00000 0.00003 0.00003 1.83664 A15 1.96909 -0.00000 0.00000 0.00001 0.00001 1.96910 A16 1.86567 -0.00000 -0.00000 -0.00002 -0.00003 1.86564 A17 1.94748 -0.00000 0.00000 -0.00002 -0.00001 1.94746 A18 1.87135 0.00000 -0.00000 0.00004 0.00004 1.87139 A19 1.96865 0.00000 0.00000 0.00001 0.00002 1.96867 A20 1.96378 0.00000 0.00000 -0.00001 -0.00001 1.96377 A21 1.83758 0.00000 -0.00000 0.00001 0.00001 1.83759 A22 1.94683 -0.00000 0.00000 0.00000 0.00000 1.94683 A23 1.87178 -0.00000 -0.00000 0.00001 0.00001 1.87179 A24 1.86627 0.00000 -0.00000 -0.00002 -0.00002 1.86625 D1 -2.82469 0.00000 0.00001 -0.00021 -0.00020 -2.82488 D2 -0.60153 0.00000 0.00002 -0.00023 -0.00021 -0.60175 D3 1.42561 0.00000 0.00002 -0.00025 -0.00024 1.42538 D4 0.55953 0.00000 -0.00001 -0.00023 -0.00025 0.55928 D5 2.78268 0.00000 -0.00001 -0.00025 -0.00026 2.78242 D6 -1.47336 0.00000 -0.00001 -0.00028 -0.00028 -1.47364 D7 -1.13123 -0.00001 0.00000 -0.00038 -0.00037 -1.13161 D8 1.09192 -0.00001 0.00001 -0.00040 -0.00039 1.09153 D9 3.11907 -0.00001 0.00000 -0.00042 -0.00041 3.11865 D10 2.77622 -0.00001 -0.00001 -0.00029 -0.00030 2.77592 D11 -1.48143 -0.00001 -0.00002 -0.00031 -0.00033 -1.48176 D12 0.55327 -0.00000 -0.00002 -0.00025 -0.00026 0.55301 D13 -0.60806 -0.00000 0.00001 -0.00026 -0.00025 -0.60831 D14 1.41747 -0.00000 0.00001 -0.00029 -0.00028 1.41719 D15 -2.83101 -0.00000 0.00001 -0.00022 -0.00021 -2.83122 D16 1.08237 0.00001 -0.00000 -0.00007 -0.00007 1.08230 D17 3.10791 0.00001 -0.00000 -0.00010 -0.00010 3.10780 D18 -1.14057 0.00001 -0.00001 -0.00003 -0.00004 -1.14061 D19 -2.83257 0.00000 0.00001 -0.00021 -0.00020 -2.83277 D20 -0.61145 0.00000 0.00001 -0.00020 -0.00019 -0.61165 D21 1.41503 0.00000 0.00001 -0.00023 -0.00022 1.41481 D22 0.55151 0.00000 -0.00002 -0.00023 -0.00025 0.55126 D23 2.77263 -0.00000 -0.00001 -0.00023 -0.00024 2.77239 D24 -1.48407 0.00000 -0.00002 -0.00025 -0.00027 -1.48434 D25 -1.14017 -0.00000 -0.00000 -0.00027 -0.00027 -1.14044 D26 1.08095 -0.00000 -0.00000 -0.00027 -0.00027 1.08068 D27 3.10744 -0.00000 -0.00000 -0.00029 -0.00029 3.10714 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-7.106695D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4743 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4742 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4746 -DE/DX = 0.0 ! ! R4 R(1,14) 3.148 -DE/DX = -0.0106 ! ! R5 R(2,3) 1.0907 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1063 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0909 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1063 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1064 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5542 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.4735 -DE/DX = 0.0 ! ! A3 A(2,1,14) 94.1028 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5013 -DE/DX = 0.0 ! ! A5 A(6,1,14) 94.0638 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.9404 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7664 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.6084 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2299 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5912 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1571 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.95 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5551 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2304 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.8206 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8951 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5822 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2205 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.7955 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5165 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.2857 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5451 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2451 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.9295 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.8425 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.4654 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.6817 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 32.0585 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.4357 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.4172 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.8149 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5622 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.7093 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 159.0655 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -84.8799 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 31.7002 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -34.8395 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.2151 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.2048 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 62.0153 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 178.0699 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.35 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.2944 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -35.0337 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.0754 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 31.5993 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 158.8599 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -85.0309 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.3269 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.9338 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 178.0429 -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 -0.188735 -0.336212 0.115289 2 6 0 -0.030965 -0.057240 1.554378 3 1 0 1.012303 -0.058341 1.872669 4 1 0 -0.544012 0.854531 1.863510 5 1 0 -0.530390 -0.898964 2.070057 6 6 0 -1.451579 0.015172 -0.559373 7 1 0 -1.336525 0.109074 -1.640145 8 1 0 -2.125172 -0.844167 -0.381235 9 1 0 -1.930432 0.895493 -0.128923 10 6 0 0.771955 -1.227659 -0.560542 11 1 0 0.753504 -1.123584 -1.646055 12 1 0 1.783995 -1.127487 -0.165599 13 1 0 0.433838 -2.254106 -0.323656 14 17 0 1.298516 2.318422 -0.794645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474345 0.000000 3 H 2.146646 1.090742 0.000000 4 H 2.144847 1.090920 1.804310 0.000000 5 H 2.062653 1.106277 1.767911 1.765670 0.000000 6 C 1.474251 2.547809 3.462795 2.720030 2.932258 7 H 2.144120 3.455014 4.229052 3.668703 3.928306 8 H 2.062606 2.958302 3.942252 3.228703 2.924921 9 H 2.147148 2.710937 3.684543 2.427680 3.164760 10 C 1.474568 2.547047 2.710274 3.455910 2.953675 11 H 2.147115 3.463416 3.685531 4.232438 3.938061 12 H 2.143986 2.719895 2.427575 3.669509 3.225951 13 H 2.063634 2.927332 3.159090 3.924730 2.914791 14 Cl 3.176000 3.595719 3.584059 3.550165 4.680062 6 7 8 9 10 6 C 0.000000 7 H 1.090927 0.000000 8 H 1.106311 1.765074 0.000000 9 H 1.090666 1.804154 1.768616 0.000000 10 C 2.547299 2.719942 2.927894 3.463664 0.000000 11 H 2.709250 2.426459 3.156679 3.685360 1.090646 12 H 3.453935 3.666199 3.925348 4.229747 1.090981 13 H 2.959726 3.232947 2.922289 3.943053 1.106360 14 Cl 3.594905 3.541121 4.679159 3.590825 3.592598 11 12 13 14 11 H 0.000000 12 H 1.803795 0.000000 13 H 1.768899 1.765552 0.000000 14 Cl 3.587387 3.536337 4.677340 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): 4.4442974 1.7212513 1.7209867 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 209.6334812132 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.188735 -0.336212 0.115289 2 C 2 1.9255 1.100 -0.030965 -0.057240 1.554378 3 H 3 1.4430 1.100 1.012303 -0.058341 1.872669 4 H 4 1.4430 1.100 -0.544012 0.854531 1.863510 5 H 5 1.4430 1.100 -0.530390 -0.898964 2.070057 6 C 6 1.9255 1.100 -1.451579 0.015172 -0.559373 7 H 7 1.4430 1.100 -1.336525 0.109074 -1.640145 8 H 8 1.4430 1.100 -2.125172 -0.844167 -0.381235 9 H 9 1.4430 1.100 -1.930432 0.895493 -0.128923 10 C 10 1.9255 1.100 0.771955 -1.227659 -0.560542 11 H 11 1.4430 1.100 0.753504 -1.123584 -1.646055 12 H 12 1.4430 1.100 1.783995 -1.127487 -0.165599 13 H 13 1.4430 1.100 0.433838 -2.254106 -0.323656 14 Cl 14 1.9735 1.100 1.298516 2.318422 -0.794645 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.97D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006572 0.011928 -0.003973 Rot= 1.000000 -0.000033 0.000005 -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= 4546083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 524. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1214 1112. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 524. Iteration 1 A^-1*A deviation from orthogonality is 5.17D-11 for 876 682. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -618.020788930 A.U. after 8 cycles NFock= 8 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 0.004352559 0.007737891 -0.002648694 2 6 0.000198891 0.000312122 -0.000306713 3 1 0.000022259 -0.000042339 0.000024590 4 1 -0.000040772 0.000006060 0.000028601 5 1 -0.000027499 -0.000020384 -0.000054677 6 6 0.000331676 0.000308837 -0.000011047 7 1 -0.000006240 -0.000013858 -0.000048393 8 1 0.000044517 -0.000001450 0.000003088 9 1 -0.000020858 0.000022225 0.000024513 10 6 0.000053557 0.000435427 -0.000044376 11 1 -0.000017361 -0.000025999 -0.000034041 12 1 0.000021854 -0.000049164 0.000029800 13 1 -0.000045795 0.000025597 0.000018652 14 17 -0.004866788 -0.008694965 0.003018697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008694965 RMS 0.002154130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010411496 RMS 0.001303342 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 --- 0.00043 0.00177 0.00423 0.02039 0.04321 Eigenvalues --- 0.04870 0.05106 0.05169 0.05639 0.05968 Eigenvalues --- 0.06235 0.08441 0.15428 0.15896 0.15955 Eigenvalues --- 0.16001 0.16010 0.16028 0.16070 0.16226 Eigenvalues --- 0.16797 0.24000 0.24319 0.29659 0.29906 Eigenvalues --- 0.30882 0.33997 0.34047 0.34262 0.34285 Eigenvalues --- 0.34343 0.34368 0.34372 0.34381 0.35419 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.72125776D-06 EMin= 4.28225560D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00188325 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000408 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 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 2.78611 -0.00023 0.00000 -0.00083 -0.00083 2.78528 R2 2.78593 -0.00021 0.00000 -0.00083 -0.00083 2.78510 R3 2.78653 -0.00021 0.00000 -0.00079 -0.00079 2.78574 R4 6.00177 -0.01041 0.00000 0.00000 0.00000 6.00177 R5 2.06120 0.00003 0.00000 0.00002 0.00002 2.06122 R6 2.06154 0.00004 0.00000 0.00005 0.00005 2.06158 R7 2.09056 -0.00001 0.00000 0.00017 0.00017 2.09073 R8 2.06155 0.00004 0.00000 0.00008 0.00008 2.06163 R9 2.09063 -0.00001 0.00000 0.00017 0.00017 2.09080 R10 2.06106 0.00003 0.00000 0.00001 0.00001 2.06107 R11 2.06102 0.00003 0.00000 0.00000 0.00000 2.06102 R12 2.06165 0.00003 0.00000 0.00005 0.00005 2.06171 R13 2.09072 -0.00001 0.00000 0.00018 0.00018 2.09089 A1 2.08662 0.00002 0.00000 0.00061 0.00060 2.08723 A2 2.08523 0.00002 0.00000 0.00047 0.00046 2.08569 A3 1.64224 -0.00007 0.00000 -0.00253 -0.00253 1.63971 A4 2.08568 -0.00001 0.00000 0.00054 0.00053 2.08621 A5 1.64165 -0.00005 0.00000 -0.00226 -0.00226 1.63939 A6 1.63976 -0.00002 0.00000 -0.00193 -0.00193 1.63783 A7 1.96817 0.00003 0.00000 0.00030 0.00030 1.96846 A8 1.96537 0.00002 0.00000 0.00012 0.00012 1.96548 A9 1.83663 -0.00010 0.00000 -0.00041 -0.00041 1.83622 A10 1.94762 0.00000 0.00000 0.00062 0.00062 1.94825 A11 1.87026 0.00002 0.00000 -0.00024 -0.00024 1.87001 A12 1.86661 0.00001 0.00000 -0.00053 -0.00053 1.86607 A13 1.96443 0.00003 0.00000 0.00002 0.00002 1.96445 A14 1.83664 -0.00009 0.00000 -0.00036 -0.00036 1.83628 A15 1.96910 0.00002 0.00000 0.00036 0.00036 1.96946 A16 1.86564 0.00001 0.00000 -0.00063 -0.00063 1.86501 A17 1.94746 0.00000 0.00000 0.00061 0.00061 1.94807 A18 1.87139 0.00002 0.00000 -0.00014 -0.00014 1.87125 A19 1.96867 0.00003 0.00000 0.00039 0.00039 1.96906 A20 1.96377 0.00004 0.00000 0.00006 0.00006 1.96383 A21 1.83759 -0.00009 0.00000 -0.00041 -0.00041 1.83718 A22 1.94683 -0.00000 0.00000 0.00063 0.00063 1.94746 A23 1.87179 0.00001 0.00000 -0.00013 -0.00013 1.87166 A24 1.86625 0.00001 0.00000 -0.00070 -0.00070 1.86555 D1 -2.82488 0.00006 0.00000 0.00227 0.00227 -2.82262 D2 -0.60175 0.00011 0.00000 0.00348 0.00348 -0.59827 D3 1.42538 0.00008 0.00000 0.00265 0.00265 1.42803 D4 0.55928 -0.00009 0.00000 -0.00537 -0.00537 0.55391 D5 2.78242 -0.00005 0.00000 -0.00416 -0.00416 2.77826 D6 -1.47364 -0.00008 0.00000 -0.00498 -0.00498 -1.47863 D7 -1.13161 -0.00004 0.00000 -0.00174 -0.00174 -1.13335 D8 1.09153 0.00001 0.00000 -0.00053 -0.00053 1.09100 D9 3.11865 -0.00002 0.00000 -0.00135 -0.00135 3.11730 D10 2.77592 -0.00007 0.00000 -0.00486 -0.00486 2.77105 D11 -1.48176 -0.00009 0.00000 -0.00583 -0.00583 -1.48759 D12 0.55301 -0.00011 0.00000 -0.00602 -0.00602 0.54699 D13 -0.60831 0.00009 0.00000 0.00276 0.00276 -0.60555 D14 1.41719 0.00006 0.00000 0.00180 0.00180 1.41899 D15 -2.83122 0.00005 0.00000 0.00160 0.00160 -2.82961 D16 1.08230 0.00005 0.00000 -0.00070 -0.00070 1.08160 D17 3.10780 0.00002 0.00000 -0.00167 -0.00167 3.10614 D18 -1.14061 0.00000 0.00000 -0.00186 -0.00186 -1.14247 D19 -2.83277 0.00006 0.00000 0.00149 0.00149 -2.83128 D20 -0.61165 0.00011 0.00000 0.00273 0.00273 -0.60891 D21 1.41481 0.00008 0.00000 0.00169 0.00169 1.41650 D22 0.55126 -0.00010 0.00000 -0.00615 -0.00615 0.54511 D23 2.77239 -0.00005 0.00000 -0.00491 -0.00491 2.76748 D24 -1.48434 -0.00008 0.00000 -0.00595 -0.00595 -1.49029 D25 -1.14044 -0.00003 0.00000 -0.00249 -0.00249 -1.14293 D26 1.08068 0.00002 0.00000 -0.00125 -0.00125 1.07944 D27 3.10714 -0.00001 0.00000 -0.00229 -0.00229 3.10485 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.005240 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-3.360652D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190225 -0.338806 0.116121 2 6 0 -0.030722 -0.057096 1.554037 3 1 0 1.012750 -0.059178 1.871683 4 1 0 -0.542950 0.855543 1.862046 5 1 0 -0.530861 -0.897343 2.071619 6 6 0 -1.451333 0.015429 -0.559342 7 1 0 -1.334825 0.110843 -1.639866 8 1 0 -2.125872 -0.843861 -0.384008 9 1 0 -1.930267 0.895094 -0.127632 10 6 0 0.771733 -1.227535 -0.560576 11 1 0 0.751773 -1.124163 -1.646130 12 1 0 1.783850 -1.125343 -0.166274 13 1 0 0.436326 -2.254764 -0.322794 14 17 0 1.296924 2.316111 -0.793155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473908 0.000000 3 H 2.146472 1.090751 0.000000 4 H 2.144561 1.090944 1.804720 0.000000 5 H 2.062031 1.106366 1.767832 1.765411 0.000000 6 C 1.473813 2.547501 3.462247 2.719204 2.932981 7 H 2.143777 3.453969 4.227410 3.666747 3.929111 8 H 2.062023 2.960518 3.943960 3.230848 2.928656 9 H 2.147014 2.709787 3.683646 2.425909 3.163522 10 C 1.474151 2.546654 2.709065 3.454954 2.955373 11 H 2.147015 3.462946 3.684740 4.231176 3.939321 12 H 2.143680 2.719061 2.425814 3.667697 3.227699 13 H 2.063034 2.927520 3.157308 3.925114 2.917406 14 Cl 3.176000 3.592222 3.581077 3.545207 4.676966 6 7 8 9 10 6 C 0.000000 7 H 1.090968 0.000000 8 H 1.106402 1.764765 0.000000 9 H 1.090670 1.804564 1.768603 0.000000 10 C 2.546956 2.719138 2.928224 3.463206 0.000000 11 H 2.708035 2.424700 3.154736 3.684640 1.090647 12 H 3.452865 3.664119 3.925884 4.228277 1.091008 13 H 2.961924 3.235391 2.925620 3.944674 1.106454 14 Cl 3.591757 3.536414 4.676362 3.588449 3.589894 11 12 13 14 11 H 0.000000 12 H 1.804205 0.000000 13 H 1.768894 1.765195 0.000000 14 Cl 3.586117 3.531810 4.674908 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): 4.4451799 1.7236147 1.7233209 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 209.7076518588 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.190225 -0.338806 0.116121 2 C 2 1.9255 1.100 -0.030722 -0.057096 1.554037 3 H 3 1.4430 1.100 1.012750 -0.059178 1.871683 4 H 4 1.4430 1.100 -0.542950 0.855543 1.862046 5 H 5 1.4430 1.100 -0.530861 -0.897343 2.071619 6 C 6 1.9255 1.100 -1.451333 0.015429 -0.559342 7 H 7 1.4430 1.100 -1.334825 0.110843 -1.639866 8 H 8 1.4430 1.100 -2.125872 -0.843861 -0.384008 9 H 9 1.4430 1.100 -1.930267 0.895094 -0.127632 10 C 10 1.9255 1.100 0.771733 -1.227535 -0.560576 11 H 11 1.4430 1.100 0.751773 -1.124163 -1.646130 12 H 12 1.4430 1.100 1.783850 -1.125343 -0.166274 13 H 13 1.4430 1.100 0.436326 -2.254764 -0.322794 14 Cl 14 1.9735 1.100 1.296924 2.316111 -0.793155 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.001174 -0.001850 0.000847 Rot= 1.000000 -0.000069 0.000012 -0.000015 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= 4538700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1221. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 889 433. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1221. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-11 for 715 681. Error on total polarization charges = 0.00956 SCF Done: E(RB3LYP) = -618.020792347 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.004836680 0.008581374 -0.002941479 2 6 0.000009372 0.000005275 -0.000016085 3 1 -0.000003754 -0.000014525 0.000004846 4 1 0.000003232 -0.000001957 0.000004732 5 1 -0.000014259 -0.000003003 -0.000000515 6 6 -0.000002119 0.000004086 0.000004821 7 1 0.000005909 0.000019126 -0.000005095 8 1 -0.000001173 0.000018837 -0.000013493 9 1 0.000011158 0.000015757 -0.000001937 10 6 -0.000020333 -0.000016859 0.000012965 11 1 -0.000000969 -0.000002485 -0.000004767 12 1 -0.000000814 -0.000010209 -0.000002135 13 1 -0.000015877 -0.000000546 -0.000018331 14 17 -0.004807054 -0.008594871 0.002976474 ------------------------------------------------------------------- Cartesian Forces: Max 0.008594871 RMS 0.002244191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010287759 RMS 0.001285996 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= -3.42D-06 DEPred=-3.36D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 5.0454D-01 5.6821D-02 Trust test= 1.02D+00 RLast= 1.89D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.00177 0.00424 0.02033 0.04239 Eigenvalues --- 0.04889 0.05104 0.05168 0.05642 0.05961 Eigenvalues --- 0.06238 0.08436 0.15422 0.15896 0.15954 Eigenvalues --- 0.16001 0.16010 0.16029 0.16072 0.16218 Eigenvalues --- 0.16855 0.24048 0.24355 0.29660 0.29892 Eigenvalues --- 0.30925 0.33998 0.34046 0.34260 0.34285 Eigenvalues --- 0.34339 0.34368 0.34372 0.34381 0.35407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.86883963D-08 EMin= 4.26852734D-04 Quartic linear search produced a step of 0.01745. Iteration 1 RMS(Cart)= 0.00056840 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 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 2.78528 -0.00001 -0.00001 0.00001 -0.00000 2.78528 R2 2.78510 0.00000 -0.00001 0.00001 -0.00000 2.78510 R3 2.78574 0.00000 -0.00001 -0.00002 -0.00003 2.78571 R4 6.00177 -0.01029 0.00000 0.00000 0.00000 6.00177 R5 2.06122 -0.00000 0.00000 -0.00001 -0.00001 2.06121 R6 2.06158 0.00000 0.00000 0.00001 0.00001 2.06160 R7 2.09073 0.00000 0.00000 -0.00001 -0.00000 2.09073 R8 2.06163 0.00000 0.00000 0.00001 0.00001 2.06164 R9 2.09080 -0.00000 0.00000 -0.00001 -0.00001 2.09079 R10 2.06107 -0.00000 0.00000 -0.00001 -0.00001 2.06106 R11 2.06102 0.00000 0.00000 0.00000 0.00000 2.06103 R12 2.06171 0.00000 0.00000 0.00001 0.00001 2.06172 R13 2.09089 -0.00000 0.00000 -0.00000 0.00000 2.09090 A1 2.08723 0.00000 0.00001 -0.00002 -0.00001 2.08722 A2 2.08569 0.00002 0.00001 0.00004 0.00004 2.08573 A3 1.63971 -0.00002 -0.00004 -0.00033 -0.00038 1.63933 A4 2.08621 -0.00002 0.00001 -0.00002 -0.00001 2.08620 A5 1.63939 -0.00000 -0.00004 -0.00010 -0.00014 1.63925 A6 1.63783 0.00002 -0.00003 0.00042 0.00039 1.63822 A7 1.96846 0.00000 0.00001 0.00005 0.00006 1.96852 A8 1.96548 -0.00000 0.00000 -0.00009 -0.00009 1.96540 A9 1.83622 0.00001 -0.00001 0.00005 0.00004 1.83626 A10 1.94825 -0.00000 0.00001 -0.00002 -0.00001 1.94823 A11 1.87001 -0.00000 -0.00000 0.00011 0.00010 1.87012 A12 1.86607 -0.00000 -0.00001 -0.00009 -0.00010 1.86598 A13 1.96445 0.00000 0.00000 -0.00005 -0.00005 1.96440 A14 1.83628 0.00001 -0.00001 0.00004 0.00003 1.83632 A15 1.96946 -0.00000 0.00001 0.00001 0.00002 1.96948 A16 1.86501 -0.00000 -0.00001 -0.00004 -0.00005 1.86496 A17 1.94807 -0.00000 0.00001 -0.00003 -0.00002 1.94805 A18 1.87125 0.00000 -0.00000 0.00007 0.00006 1.87132 A19 1.96906 0.00000 0.00001 0.00004 0.00005 1.96911 A20 1.96383 0.00000 0.00000 -0.00003 -0.00003 1.96380 A21 1.83718 0.00000 -0.00001 -0.00001 -0.00001 1.83717 A22 1.94746 -0.00000 0.00001 0.00001 0.00002 1.94748 A23 1.87166 -0.00001 -0.00000 0.00001 0.00000 1.87167 A24 1.86555 0.00000 -0.00001 -0.00003 -0.00004 1.86552 D1 -2.82262 0.00001 0.00004 -0.00079 -0.00075 -2.82336 D2 -0.59827 0.00000 0.00006 -0.00085 -0.00079 -0.59906 D3 1.42803 0.00000 0.00005 -0.00097 -0.00093 1.42710 D4 0.55391 0.00001 -0.00009 -0.00080 -0.00089 0.55302 D5 2.77826 0.00000 -0.00007 -0.00086 -0.00093 2.77733 D6 -1.47863 0.00000 -0.00009 -0.00098 -0.00107 -1.47970 D7 -1.13335 -0.00001 -0.00003 -0.00110 -0.00113 -1.13448 D8 1.09100 -0.00001 -0.00001 -0.00116 -0.00117 1.08983 D9 3.11730 -0.00001 -0.00002 -0.00128 -0.00131 3.11599 D10 2.77105 -0.00001 -0.00008 -0.00056 -0.00065 2.77041 D11 -1.48759 -0.00001 -0.00010 -0.00060 -0.00071 -1.48830 D12 0.54699 -0.00001 -0.00011 -0.00049 -0.00060 0.54639 D13 -0.60555 -0.00001 0.00005 -0.00054 -0.00049 -0.60604 D14 1.41899 -0.00001 0.00003 -0.00059 -0.00056 1.41844 D15 -2.82961 -0.00000 0.00003 -0.00048 -0.00045 -2.83006 D16 1.08160 0.00002 -0.00001 -0.00012 -0.00013 1.08147 D17 3.10614 0.00002 -0.00003 -0.00016 -0.00019 3.10595 D18 -1.14247 0.00002 -0.00003 -0.00005 -0.00008 -1.14255 D19 -2.83128 0.00000 0.00003 -0.00041 -0.00038 -2.83166 D20 -0.60891 0.00000 0.00005 -0.00039 -0.00034 -0.60925 D21 1.41650 0.00001 0.00003 -0.00043 -0.00040 1.41610 D22 0.54511 0.00000 -0.00011 -0.00042 -0.00053 0.54458 D23 2.76748 0.00000 -0.00009 -0.00040 -0.00048 2.76700 D24 -1.49029 0.00001 -0.00010 -0.00045 -0.00055 -1.49084 D25 -1.14293 -0.00001 -0.00004 -0.00055 -0.00059 -1.14352 D26 1.07944 -0.00001 -0.00002 -0.00052 -0.00054 1.07889 D27 3.10485 -0.00000 -0.00004 -0.00057 -0.00061 3.10424 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001681 0.001800 YES RMS Displacement 0.000568 0.001200 YES Predicted change in Energy=-3.535123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4739 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4738 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4742 -DE/DX = 0.0 ! ! R4 R(1,14) 3.176 -DE/DX = -0.0103 ! ! R5 R(2,3) 1.0908 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0909 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1064 -DE/DX = 0.0 ! ! R8 R(6,7) 1.091 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1064 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0907 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0906 -DE/DX = 0.0 ! ! R12 R(10,12) 1.091 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1065 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.5892 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5013 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9485 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5309 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.93 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.8409 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.7847 -DE/DX = 0.0 ! ! A8 A(1,2,4) 112.614 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.2078 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.6264 -DE/DX = 0.0 ! ! A11 A(3,2,5) 107.1439 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.9181 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.5545 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.2113 -DE/DX = 0.0 ! ! A15 A(1,6,9) 112.8418 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.8573 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.6162 -DE/DX = 0.0 ! ! A18 A(8,6,9) 107.2149 -DE/DX = 0.0 ! ! A19 A(1,10,11) 112.8186 -DE/DX = 0.0 ! ! A20 A(1,10,12) 112.5192 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.2627 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5814 -DE/DX = 0.0 ! ! A23 A(11,10,13) 107.2384 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.8884 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -161.724 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -34.2784 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 81.82 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 31.737 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 159.1826 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -84.719 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -64.936 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 62.5097 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 178.6081 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 158.7696 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -85.2326 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 31.34 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -34.6954 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 81.3024 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -162.125 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 61.9709 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 177.9686 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -65.4587 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -162.2204 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -34.8881 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 81.1595 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 31.2327 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 158.5649 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -85.3874 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -65.4851 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 61.8471 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 177.8948 -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 -0.191120 -0.340600 0.116657 2 6 0 -0.031513 -0.058716 1.554526 3 1 0 1.011905 -0.061596 1.872329 4 1 0 -0.542998 0.854461 1.862196 5 1 0 -0.532560 -0.898313 2.072280 6 6 0 -1.452223 0.013690 -0.558781 7 1 0 -1.335574 0.109570 -1.639256 8 1 0 -2.126626 -0.845805 -0.383951 9 1 0 -1.931350 0.893109 -0.126795 10 6 0 0.770768 -1.229364 -0.560056 11 1 0 0.750454 -1.126407 -1.645644 12 1 0 1.782988 -1.126853 -0.166086 13 1 0 0.435642 -2.256572 -0.321779 14 17 0 1.308503 2.338327 -0.799910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473906 0.000000 3 H 2.146508 1.090747 0.000000 4 H 2.144503 1.090949 1.804712 0.000000 5 H 2.062059 1.106364 1.767894 1.765351 0.000000 6 C 1.473811 2.547494 3.462354 2.719323 2.932578 7 H 2.143748 3.453858 4.227433 3.666497 3.928888 8 H 2.062044 2.960862 3.944131 3.231712 2.928630 9 H 2.147023 2.709648 3.683845 2.425922 3.162553 10 C 1.474133 2.546670 2.708935 3.454795 2.955918 11 H 2.147035 3.463023 3.684877 4.231052 3.939685 12 H 2.143651 2.719161 2.425795 3.667389 3.228665 13 H 2.063009 2.927341 3.156598 3.925049 2.917842 14 Cl 3.204000 3.617296 3.603952 3.566051 4.702641 6 7 8 9 10 6 C 0.000000 7 H 1.090974 0.000000 8 H 1.106398 1.764737 0.000000 9 H 1.090667 1.804556 1.768639 0.000000 10 C 2.546933 2.719207 2.927972 3.463242 0.000000 11 H 2.707929 2.424704 3.154077 3.684756 1.090649 12 H 3.452772 3.663932 3.925753 4.228250 1.091014 13 H 2.962144 3.235982 2.925637 3.944765 1.106455 14 Cl 3.617138 3.558512 4.702322 3.610871 3.615952 11 12 13 14 11 H 0.000000 12 H 1.804223 0.000000 13 H 1.768898 1.765176 0.000000 14 Cl 3.609857 3.554482 4.701447 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): 4.4451844 1.7005397 1.7002614 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 209.1144978315 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.191120 -0.340600 0.116657 2 C 2 1.9255 1.100 -0.031513 -0.058716 1.554526 3 H 3 1.4430 1.100 1.011905 -0.061596 1.872329 4 H 4 1.4430 1.100 -0.542998 0.854461 1.862196 5 H 5 1.4430 1.100 -0.532560 -0.898313 2.072280 6 C 6 1.9255 1.100 -1.452223 0.013690 -0.558781 7 H 7 1.4430 1.100 -1.335574 0.109570 -1.639256 8 H 8 1.4430 1.100 -2.126626 -0.845805 -0.383951 9 H 9 1.4430 1.100 -1.931350 0.893109 -0.126795 10 C 10 1.9255 1.100 0.770768 -1.229364 -0.560056 11 H 11 1.4430 1.100 0.750454 -1.126407 -1.645644 12 H 12 1.4430 1.100 1.782988 -1.126853 -0.166086 13 H 13 1.4430 1.100 0.435642 -2.256572 -0.321779 14 Cl 14 1.9735 1.100 1.308503 2.338327 -0.799910 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006475 0.011981 -0.003846 Rot= 1.000000 -0.000077 0.000011 -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= 4560867. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1221. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1227 1092. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1221. Iteration 1 A^-1*A deviation from orthogonality is 9.83D-11 for 875 682. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020253202 A.U. after 8 cycles NFock= 8 Conv=0.60D-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 0.004241090 0.007519723 -0.002567616 2 6 0.000196021 0.000300322 -0.000302320 3 1 0.000017675 -0.000046516 0.000027307 4 1 -0.000032915 0.000016932 0.000021636 5 1 -0.000026385 -0.000015756 -0.000049088 6 6 0.000320408 0.000293929 -0.000000470 7 1 -0.000018042 -0.000021987 -0.000047562 8 1 0.000042114 -0.000001478 0.000003268 9 1 -0.000023277 0.000019818 0.000023091 10 6 0.000049694 0.000421801 -0.000036354 11 1 -0.000017341 -0.000031412 -0.000033785 12 1 0.000021787 -0.000051237 0.000026395 13 1 -0.000044130 0.000024686 0.000013883 14 17 -0.004726700 -0.008428825 0.002921616 ------------------------------------------------------------------- Cartesian Forces: Max 0.008428825 RMS 0.002091154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010095613 RMS 0.001263755 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 --- 0.00043 0.00177 0.00424 0.02033 0.04239 Eigenvalues --- 0.04889 0.05104 0.05168 0.05642 0.05961 Eigenvalues --- 0.06238 0.08435 0.15422 0.15896 0.15954 Eigenvalues --- 0.16001 0.16010 0.16029 0.16072 0.16218 Eigenvalues --- 0.16855 0.24050 0.24356 0.29660 0.29892 Eigenvalues --- 0.30925 0.33998 0.34046 0.34260 0.34285 Eigenvalues --- 0.34339 0.34368 0.34372 0.34381 0.35407 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.47986586D-06 EMin= 4.26854277D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365373 RMS(Int)= 0.00000962 Iteration 2 RMS(Cart)= 0.00001054 RMS(Int)= 0.00000179 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000179 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 2.78528 -0.00023 0.00000 -0.00080 -0.00080 2.78448 R2 2.78510 -0.00020 0.00000 -0.00078 -0.00078 2.78432 R3 2.78571 -0.00020 0.00000 -0.00079 -0.00079 2.78492 R4 6.05468 -0.01010 0.00000 0.00000 0.00000 6.05468 R5 2.06121 0.00003 0.00000 -0.00003 -0.00003 2.06118 R6 2.06160 0.00004 0.00000 0.00010 0.00010 2.06169 R7 2.09073 -0.00000 0.00000 0.00015 0.00015 2.09087 R8 2.06164 0.00004 0.00000 0.00010 0.00010 2.06175 R9 2.09079 -0.00002 0.00000 0.00015 0.00015 2.09094 R10 2.06106 0.00003 0.00000 -0.00001 -0.00001 2.06105 R11 2.06103 0.00003 0.00000 -0.00001 -0.00001 2.06102 R12 2.06172 0.00003 0.00000 0.00007 0.00007 2.06179 R13 2.09090 -0.00001 0.00000 0.00018 0.00018 2.09108 A1 2.08722 0.00001 0.00000 0.00047 0.00046 2.08768 A2 2.08573 0.00003 0.00000 0.00054 0.00053 2.08626 A3 1.63933 -0.00008 0.00000 -0.00292 -0.00292 1.63642 A4 2.08620 -0.00001 0.00000 0.00052 0.00051 2.08671 A5 1.63925 -0.00005 0.00000 -0.00208 -0.00208 1.63716 A6 1.63822 -0.00001 0.00000 -0.00150 -0.00150 1.63672 A7 1.96852 0.00003 0.00000 0.00059 0.00059 1.96912 A8 1.96540 0.00001 0.00000 -0.00026 -0.00026 1.96514 A9 1.83626 -0.00009 0.00000 -0.00031 -0.00031 1.83596 A10 1.94823 0.00000 0.00000 0.00058 0.00058 1.94882 A11 1.87012 0.00002 0.00000 0.00012 0.00012 1.87024 A12 1.86598 0.00002 0.00000 -0.00087 -0.00087 1.86510 A13 1.96440 0.00004 0.00000 -0.00011 -0.00011 1.96429 A14 1.83632 -0.00008 0.00000 -0.00034 -0.00034 1.83598 A15 1.96948 0.00002 0.00000 0.00053 0.00053 1.97001 A16 1.86496 -0.00000 0.00000 -0.00086 -0.00086 1.86410 A17 1.94805 -0.00000 0.00000 0.00057 0.00057 1.94862 A18 1.87132 0.00002 0.00000 0.00007 0.00007 1.87138 A19 1.96911 0.00003 0.00000 0.00058 0.00058 1.96968 A20 1.96380 0.00004 0.00000 -0.00011 -0.00011 1.96370 A21 1.83717 -0.00009 0.00000 -0.00043 -0.00043 1.83674 A22 1.94748 -0.00000 0.00000 0.00065 0.00065 1.94813 A23 1.87167 0.00001 0.00000 0.00004 0.00004 1.87170 A24 1.86552 0.00001 0.00000 -0.00089 -0.00089 1.86463 D1 -2.82336 0.00006 0.00000 -0.00243 -0.00243 -2.82580 D2 -0.59906 0.00010 0.00000 -0.00135 -0.00135 -0.60041 D3 1.42710 0.00007 0.00000 -0.00270 -0.00270 1.42440 D4 0.55302 -0.00009 0.00000 -0.00983 -0.00983 0.54319 D5 2.77733 -0.00005 0.00000 -0.00874 -0.00874 2.76858 D6 -1.47970 -0.00007 0.00000 -0.01010 -0.01010 -1.48979 D7 -1.13448 -0.00004 0.00000 -0.00648 -0.00648 -1.14095 D8 1.08983 0.00000 0.00000 -0.00539 -0.00539 1.08444 D9 3.11599 -0.00003 0.00000 -0.00674 -0.00674 3.10925 D10 2.77041 -0.00006 0.00000 -0.00660 -0.00660 2.76381 D11 -1.48830 -0.00009 0.00000 -0.00789 -0.00789 -1.49618 D12 0.54639 -0.00011 0.00000 -0.00774 -0.00774 0.53865 D13 -0.60604 0.00009 0.00000 0.00080 0.00080 -0.60524 D14 1.41844 0.00006 0.00000 -0.00049 -0.00049 1.41795 D15 -2.83006 0.00004 0.00000 -0.00033 -0.00033 -2.83040 D16 1.08147 0.00005 0.00000 -0.00208 -0.00208 1.07939 D17 3.10595 0.00002 0.00000 -0.00336 -0.00336 3.10259 D18 -1.14255 0.00001 0.00000 -0.00321 -0.00321 -1.14576 D19 -2.83166 0.00005 0.00000 -0.00042 -0.00042 -2.83209 D20 -0.60925 0.00011 0.00000 0.00086 0.00087 -0.60839 D21 1.41610 0.00008 0.00000 -0.00050 -0.00050 1.41559 D22 0.54458 -0.00010 0.00000 -0.00781 -0.00781 0.53678 D23 2.76700 -0.00004 0.00000 -0.00652 -0.00652 2.76048 D24 -1.49084 -0.00007 0.00000 -0.00789 -0.00789 -1.49873 D25 -1.14352 -0.00004 0.00000 -0.00459 -0.00459 -1.14811 D26 1.07889 0.00002 0.00000 -0.00331 -0.00331 1.07559 D27 3.10424 -0.00001 0.00000 -0.00467 -0.00467 3.09957 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.009600 0.001800 NO RMS Displacement 0.003655 0.001200 NO Predicted change in Energy=-3.239852D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192421 -0.343234 0.117369 2 6 0 -0.030986 -0.058590 1.554057 3 1 0 1.012244 -0.066676 1.872332 4 1 0 -0.538026 0.857918 1.859350 5 1 0 -0.537281 -0.893885 2.073826 6 6 0 -1.452073 0.013584 -0.558544 7 1 0 -1.333746 0.112742 -1.638595 8 1 0 -2.126408 -0.846981 -0.388276 9 1 0 -1.932440 0.891144 -0.124169 10 6 0 0.770685 -1.229188 -0.560384 11 1 0 0.747510 -1.128419 -1.646115 12 1 0 1.783331 -1.123130 -0.168345 13 1 0 0.439713 -2.257187 -0.319282 14 17 0 1.306198 2.336836 -0.797495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473484 0.000000 3 H 2.146531 1.090730 0.000000 4 H 2.143993 1.091000 1.805098 0.000000 5 H 2.061520 1.106441 1.768022 1.764884 0.000000 6 C 1.473398 2.547112 3.462436 2.719300 2.930822 7 H 2.143350 3.452472 4.226401 3.663888 3.928069 8 H 2.061491 2.963952 3.945930 3.237509 2.930780 9 H 2.147020 2.708129 3.684372 2.424839 3.156577 10 C 1.473716 2.546338 2.707009 3.453093 2.960113 11 H 2.147059 3.462902 3.684678 4.229234 3.942544 12 H 2.143237 2.718760 2.423848 3.663987 3.234984 13 H 2.062395 2.926565 3.151080 3.925085 2.922340 14 Cl 3.204000 3.613299 3.604339 3.556288 4.698985 6 7 8 9 10 6 C 0.000000 7 H 1.091029 0.000000 8 H 1.106477 1.764279 0.000000 9 H 1.090662 1.804945 1.768744 0.000000 10 C 2.546595 2.718813 2.927261 3.463088 0.000000 11 H 2.706501 2.423255 3.149726 3.684709 1.090643 12 H 3.451408 3.661308 3.925645 4.226843 1.091052 13 H 2.965216 3.240726 2.928894 3.946791 1.106551 14 Cl 3.614230 3.552935 4.699675 3.610009 3.613797 11 12 13 14 11 H 0.000000 12 H 1.804648 0.000000 13 H 1.768994 1.764703 0.000000 14 Cl 3.611134 3.548923 4.699419 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): 4.4460649 1.7027679 1.7025085 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 209.1860555367 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192421 -0.343234 0.117369 2 C 2 1.9255 1.100 -0.030986 -0.058590 1.554057 3 H 3 1.4430 1.100 1.012244 -0.066676 1.872332 4 H 4 1.4430 1.100 -0.538026 0.857918 1.859350 5 H 5 1.4430 1.100 -0.537281 -0.893885 2.073826 6 C 6 1.9255 1.100 -1.452073 0.013584 -0.558544 7 H 7 1.4430 1.100 -1.333746 0.112742 -1.638595 8 H 8 1.4430 1.100 -2.126408 -0.846981 -0.388276 9 H 9 1.4430 1.100 -1.932440 0.891144 -0.124169 10 C 10 1.9255 1.100 0.770685 -1.229188 -0.560384 11 H 11 1.4430 1.100 0.747510 -1.128419 -1.646115 12 H 12 1.4430 1.100 1.783331 -1.123130 -0.168345 13 H 13 1.4430 1.100 0.439713 -2.257187 -0.319282 14 Cl 14 1.9735 1.100 1.306198 2.336836 -0.797495 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.001278 -0.001633 0.001109 Rot= 1.000000 -0.000190 0.000012 -0.000133 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= 4575675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1231. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1230 1014. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1222. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1233 1177. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020256568 A.U. after 8 cycles NFock= 8 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 0.004704253 0.008337106 -0.002850660 2 6 0.000024399 -0.000005514 -0.000016867 3 1 -0.000004198 -0.000011017 0.000003104 4 1 0.000002942 0.000002391 0.000004043 5 1 -0.000018310 0.000003984 0.000003912 6 6 -0.000006247 -0.000001277 0.000008376 7 1 0.000001223 0.000016693 -0.000003954 8 1 -0.000002683 0.000017784 -0.000009520 9 1 0.000009292 0.000013463 -0.000001160 10 6 -0.000024912 -0.000019164 0.000020429 11 1 -0.000003619 -0.000008139 -0.000005540 12 1 -0.000000279 -0.000007102 -0.000005229 13 1 -0.000016455 -0.000000989 -0.000019349 14 17 -0.004665406 -0.008338218 0.002872416 ------------------------------------------------------------------- Cartesian Forces: Max 0.008338218 RMS 0.002178417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009977080 RMS 0.001247171 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= -3.37D-06 DEPred=-3.24D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 5.0454D-01 8.7074D-02 Trust test= 1.04D+00 RLast= 2.90D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00041 0.00176 0.00424 0.02063 0.04146 Eigenvalues --- 0.04910 0.05108 0.05168 0.05647 0.05966 Eigenvalues --- 0.06241 0.08428 0.15420 0.15895 0.15954 Eigenvalues --- 0.16001 0.16010 0.16029 0.16073 0.16205 Eigenvalues --- 0.16947 0.24082 0.24394 0.29713 0.29893 Eigenvalues --- 0.30988 0.33999 0.34046 0.34259 0.34284 Eigenvalues --- 0.34333 0.34368 0.34373 0.34381 0.35402 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.84637808D-07 EMin= 4.09323292D-04 Quartic linear search produced a step of 0.04187. Iteration 1 RMS(Cart)= 0.00212304 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000341 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 2.78448 -0.00001 -0.00003 0.00002 -0.00001 2.78447 R2 2.78432 0.00001 -0.00003 0.00001 -0.00002 2.78430 R3 2.78492 -0.00000 -0.00003 -0.00005 -0.00008 2.78484 R4 6.05468 -0.00998 0.00000 0.00000 0.00000 6.05468 R5 2.06118 -0.00000 -0.00000 -0.00003 -0.00004 2.06115 R6 2.06169 0.00001 0.00000 0.00004 0.00005 2.06174 R7 2.09087 0.00000 0.00001 -0.00002 -0.00001 2.09086 R8 2.06175 0.00000 0.00000 0.00003 0.00003 2.06178 R9 2.09094 -0.00000 0.00001 -0.00001 -0.00001 2.09093 R10 2.06105 -0.00000 -0.00000 -0.00001 -0.00001 2.06104 R11 2.06102 0.00000 -0.00000 -0.00001 -0.00001 2.06100 R12 2.06179 0.00000 0.00000 0.00003 0.00003 2.06182 R13 2.09108 -0.00000 0.00001 0.00001 0.00001 2.09109 A1 2.08768 -0.00000 0.00002 -0.00007 -0.00005 2.08763 A2 2.08626 0.00002 0.00002 0.00004 0.00007 2.08633 A3 1.63642 -0.00002 -0.00012 -0.00039 -0.00052 1.63590 A4 2.08671 -0.00001 0.00002 0.00002 0.00004 2.08675 A5 1.63716 -0.00001 -0.00009 -0.00002 -0.00010 1.63706 A6 1.63672 0.00003 -0.00006 0.00043 0.00037 1.63709 A7 1.96912 0.00001 0.00002 0.00024 0.00027 1.96938 A8 1.96514 -0.00001 -0.00001 -0.00030 -0.00031 1.96483 A9 1.83596 0.00001 -0.00001 0.00010 0.00009 1.83605 A10 1.94882 -0.00000 0.00002 -0.00004 -0.00001 1.94880 A11 1.87024 0.00000 0.00001 0.00036 0.00036 1.87060 A12 1.86510 -0.00001 -0.00004 -0.00035 -0.00039 1.86472 A13 1.96429 0.00000 -0.00000 -0.00014 -0.00015 1.96414 A14 1.83598 0.00001 -0.00001 0.00004 0.00003 1.83601 A15 1.97001 -0.00000 0.00002 0.00012 0.00014 1.97015 A16 1.86410 -0.00000 -0.00004 -0.00013 -0.00017 1.86393 A17 1.94862 -0.00000 0.00002 -0.00004 -0.00002 1.94860 A18 1.87138 -0.00000 0.00000 0.00017 0.00017 1.87155 A19 1.96968 0.00001 0.00002 0.00020 0.00022 1.96991 A20 1.96370 0.00000 -0.00000 -0.00020 -0.00020 1.96350 A21 1.83674 0.00000 -0.00002 -0.00002 -0.00004 1.83670 A22 1.94813 -0.00000 0.00003 0.00002 0.00005 1.94818 A23 1.87170 -0.00001 0.00000 0.00017 0.00017 1.87188 A24 1.86463 0.00000 -0.00004 -0.00018 -0.00022 1.86441 D1 -2.82580 0.00001 -0.00010 -0.00332 -0.00342 -2.82922 D2 -0.60041 0.00000 -0.00006 -0.00342 -0.00348 -0.60389 D3 1.42440 -0.00000 -0.00011 -0.00393 -0.00405 1.42036 D4 0.54319 0.00001 -0.00041 -0.00329 -0.00370 0.53949 D5 2.76858 0.00001 -0.00037 -0.00340 -0.00376 2.76482 D6 -1.48979 0.00000 -0.00042 -0.00391 -0.00433 -1.49412 D7 -1.14095 -0.00002 -0.00027 -0.00357 -0.00384 -1.14480 D8 1.08444 -0.00002 -0.00023 -0.00368 -0.00390 1.08053 D9 3.10925 -0.00002 -0.00028 -0.00419 -0.00447 3.10478 D10 2.76381 -0.00001 -0.00028 -0.00181 -0.00209 2.76172 D11 -1.49618 -0.00001 -0.00033 -0.00202 -0.00235 -1.49853 D12 0.53865 -0.00001 -0.00032 -0.00173 -0.00206 0.53660 D13 -0.60524 -0.00001 0.00003 -0.00184 -0.00180 -0.60705 D14 1.41795 -0.00001 -0.00002 -0.00204 -0.00206 1.41590 D15 -2.83040 -0.00001 -0.00001 -0.00175 -0.00177 -2.83217 D16 1.07939 0.00002 -0.00009 -0.00134 -0.00143 1.07797 D17 3.10259 0.00002 -0.00014 -0.00154 -0.00168 3.10091 D18 -1.14576 0.00002 -0.00013 -0.00126 -0.00139 -1.14716 D19 -2.83209 -0.00000 -0.00002 -0.00225 -0.00227 -2.83435 D20 -0.60839 -0.00000 0.00004 -0.00222 -0.00218 -0.61057 D21 1.41559 0.00001 -0.00002 -0.00255 -0.00257 1.41303 D22 0.53678 -0.00000 -0.00033 -0.00221 -0.00254 0.53424 D23 2.76048 0.00000 -0.00027 -0.00218 -0.00245 2.75803 D24 -1.49873 0.00001 -0.00033 -0.00251 -0.00284 -1.50157 D25 -1.14811 -0.00001 -0.00019 -0.00245 -0.00264 -1.15075 D26 1.07559 -0.00000 -0.00014 -0.00242 -0.00255 1.07303 D27 3.09957 0.00000 -0.00020 -0.00274 -0.00294 3.09662 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006497 0.001800 NO RMS Displacement 0.002123 0.001200 NO Predicted change in Energy=-9.762629D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192367 -0.343460 0.117288 2 6 0 -0.030738 -0.058673 1.553920 3 1 0 1.012184 -0.070114 1.873034 4 1 0 -0.534870 0.859815 1.858166 5 1 0 -0.540719 -0.891583 2.073898 6 6 0 -1.452084 0.013423 -0.558445 7 1 0 -1.333317 0.114479 -1.638288 8 1 0 -2.125667 -0.848107 -0.390114 9 1 0 -1.933440 0.889837 -0.122873 10 6 0 0.770712 -1.229251 -0.560623 11 1 0 0.745870 -1.130336 -1.646480 12 1 0 1.783777 -1.121275 -0.170147 13 1 0 0.441522 -2.257271 -0.317144 14 17 0 1.305436 2.337447 -0.796463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473479 0.000000 3 H 2.146696 1.090711 0.000000 4 H 2.143790 1.091025 1.805094 0.000000 5 H 2.061580 1.106435 1.768238 1.764645 0.000000 6 C 1.473387 2.547059 3.462901 2.719866 2.928968 7 H 2.143251 3.452085 4.226681 3.663090 3.926920 8 H 2.061498 2.964996 3.946292 3.240740 2.930069 9 H 2.147100 2.707690 3.685357 2.425163 3.152608 10 C 1.473672 2.546344 2.706399 3.452432 2.962191 11 H 2.147169 3.463256 3.685373 4.228893 3.943796 12 H 2.143072 2.719190 2.423816 3.662635 3.239102 13 H 2.062332 2.925362 3.147410 3.924480 2.923523 14 Cl 3.204000 3.612624 3.606738 3.552066 4.698287 6 7 8 9 10 6 C 0.000000 7 H 1.091045 0.000000 8 H 1.106473 1.764180 0.000000 9 H 1.090655 1.804940 1.768846 0.000000 10 C 2.546579 2.719175 2.926322 3.463322 0.000000 11 H 2.706105 2.423355 3.147036 3.685265 1.090636 12 H 3.450958 3.660437 3.925145 4.226643 1.091069 13 H 2.966482 3.243559 2.929425 3.947464 1.106558 14 Cl 3.614091 3.551517 4.699504 3.611041 3.614261 11 12 13 14 11 H 0.000000 12 H 1.804686 0.000000 13 H 1.769108 1.764580 0.000000 14 Cl 3.614022 3.547371 4.699736 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): 4.4461133 1.7028469 1.7026121 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 209.1892560166 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192367 -0.343460 0.117288 2 C 2 1.9255 1.100 -0.030738 -0.058673 1.553920 3 H 3 1.4430 1.100 1.012184 -0.070114 1.873034 4 H 4 1.4430 1.100 -0.534870 0.859815 1.858166 5 H 5 1.4430 1.100 -0.540719 -0.891583 2.073898 6 C 6 1.9255 1.100 -1.452084 0.013423 -0.558445 7 H 7 1.4430 1.100 -1.333317 0.114479 -1.638288 8 H 8 1.4430 1.100 -2.125667 -0.848107 -0.390114 9 H 9 1.4430 1.100 -1.933440 0.889837 -0.122873 10 C 10 1.9255 1.100 0.770712 -1.229251 -0.560623 11 H 11 1.4430 1.100 0.745870 -1.130336 -1.646480 12 H 12 1.4430 1.100 1.783777 -1.121275 -0.170147 13 H 13 1.4430 1.100 0.441522 -2.257271 -0.317144 14 Cl 14 1.9735 1.100 1.305436 2.337447 -0.796463 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000205 0.000074 0.000305 Rot= 1.000000 -0.000125 0.000008 -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= 4568268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1228. Iteration 1 A*A^-1 deviation from orthogonality is 1.53D-15 for 574 165. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1228. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 841 90. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020256736 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 0.004706948 0.008367324 -0.002847482 2 6 0.000015337 -0.000014799 -0.000005696 3 1 -0.000004039 -0.000010159 0.000000039 4 1 0.000004481 0.000000522 0.000003755 5 1 -0.000014468 0.000001400 0.000004090 6 6 -0.000019454 -0.000003450 0.000010438 7 1 0.000003238 0.000017128 -0.000001138 8 1 -0.000002703 0.000016515 -0.000011291 9 1 0.000010365 0.000012731 -0.000001893 10 6 -0.000023303 -0.000036738 0.000016205 11 1 -0.000003135 -0.000005433 -0.000003809 12 1 -0.000002013 -0.000006368 -0.000006455 13 1 -0.000013807 -0.000001000 -0.000017598 14 17 -0.004657446 -0.008337671 0.002860836 ------------------------------------------------------------------- Cartesian Forces: Max 0.008367324 RMS 0.002180398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009969587 RMS 0.001246224 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= -1.68D-07 DEPred=-9.76D-08 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.51D-02 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00016 0.00170 0.00429 0.02368 0.02930 Eigenvalues --- 0.04901 0.05046 0.05162 0.05521 0.05676 Eigenvalues --- 0.06267 0.08478 0.15443 0.15883 0.15955 Eigenvalues --- 0.16001 0.16011 0.16032 0.16083 0.16179 Eigenvalues --- 0.16879 0.23910 0.24377 0.29773 0.29854 Eigenvalues --- 0.31367 0.33988 0.34049 0.34278 0.34294 Eigenvalues --- 0.34310 0.34369 0.34372 0.34380 0.35434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-5.78660377D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00674348 RMS(Int)= 0.00003300 Iteration 2 RMS(Cart)= 0.00003361 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 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 2.78447 -0.00000 -0.00002 0.00003 0.00001 2.78448 R2 2.78430 0.00002 -0.00004 0.00008 0.00003 2.78433 R3 2.78484 0.00001 -0.00017 0.00002 -0.00015 2.78469 R4 6.05468 -0.00997 -0.00000 0.00000 0.00000 6.05468 R5 2.06115 -0.00000 -0.00007 -0.00006 -0.00013 2.06102 R6 2.06174 0.00000 0.00009 0.00006 0.00015 2.06189 R7 2.09086 0.00000 -0.00002 -0.00002 -0.00004 2.09081 R8 2.06178 0.00000 0.00006 0.00003 0.00009 2.06186 R9 2.09093 -0.00000 -0.00001 -0.00004 -0.00005 2.09088 R10 2.06104 -0.00000 -0.00003 -0.00002 -0.00005 2.06099 R11 2.06100 0.00000 -0.00003 -0.00002 -0.00004 2.06096 R12 2.06182 0.00000 0.00006 0.00004 0.00010 2.06192 R13 2.09109 -0.00000 0.00003 -0.00001 0.00001 2.09111 A1 2.08763 0.00000 -0.00011 -0.00008 -0.00018 2.08744 A2 2.08633 0.00001 0.00013 0.00001 0.00014 2.08647 A3 1.63590 -0.00001 -0.00103 -0.00032 -0.00135 1.63455 A4 2.08675 -0.00001 0.00009 -0.00000 0.00009 2.08684 A5 1.63706 -0.00001 -0.00021 -0.00007 -0.00027 1.63679 A6 1.63709 0.00003 0.00074 0.00072 0.00146 1.63855 A7 1.96938 0.00000 0.00053 0.00026 0.00079 1.97018 A8 1.96483 -0.00000 -0.00063 -0.00036 -0.00099 1.96384 A9 1.83605 0.00001 0.00018 0.00011 0.00029 1.83634 A10 1.94880 -0.00000 -0.00003 -0.00006 -0.00009 1.94872 A11 1.87060 0.00000 0.00073 0.00048 0.00120 1.87181 A12 1.86472 -0.00001 -0.00077 -0.00041 -0.00119 1.86353 A13 1.96414 -0.00000 -0.00029 -0.00027 -0.00056 1.96358 A14 1.83601 0.00001 0.00005 0.00010 0.00015 1.83616 A15 1.97015 -0.00000 0.00028 0.00018 0.00046 1.97060 A16 1.86393 -0.00000 -0.00033 -0.00018 -0.00051 1.86343 A17 1.94860 -0.00000 -0.00004 -0.00011 -0.00015 1.94845 A18 1.87155 0.00000 0.00034 0.00031 0.00065 1.87220 A19 1.96991 0.00000 0.00045 0.00025 0.00070 1.97060 A20 1.96350 0.00000 -0.00040 -0.00026 -0.00066 1.96283 A21 1.83670 0.00001 -0.00008 0.00001 -0.00007 1.83663 A22 1.94818 -0.00000 0.00010 -0.00004 0.00006 1.94824 A23 1.87188 -0.00001 0.00035 0.00024 0.00058 1.87246 A24 1.86441 0.00000 -0.00044 -0.00019 -0.00063 1.86378 D1 -2.82922 0.00000 -0.00684 -0.00394 -0.01078 -2.84000 D2 -0.60389 0.00000 -0.00696 -0.00411 -0.01107 -0.61495 D3 1.42036 -0.00000 -0.00809 -0.00472 -0.01281 1.40754 D4 0.53949 0.00001 -0.00741 -0.00357 -0.01097 0.52851 D5 2.76482 0.00001 -0.00753 -0.00373 -0.01126 2.75356 D6 -1.49412 0.00000 -0.00866 -0.00434 -0.01301 -1.50713 D7 -1.14480 -0.00001 -0.00769 -0.00421 -0.01190 -1.15670 D8 1.08053 -0.00002 -0.00781 -0.00438 -0.01219 1.06835 D9 3.10478 -0.00002 -0.00894 -0.00499 -0.01393 3.09084 D10 2.76172 -0.00001 -0.00418 -0.00275 -0.00693 2.75478 D11 -1.49853 -0.00001 -0.00469 -0.00304 -0.00773 -1.50626 D12 0.53660 -0.00000 -0.00411 -0.00252 -0.00663 0.52997 D13 -0.60705 -0.00001 -0.00361 -0.00313 -0.00673 -0.61378 D14 1.41590 -0.00001 -0.00412 -0.00342 -0.00753 1.40836 D15 -2.83217 -0.00001 -0.00354 -0.00289 -0.00643 -2.83859 D16 1.07797 0.00001 -0.00285 -0.00234 -0.00519 1.07277 D17 3.10091 0.00001 -0.00336 -0.00263 -0.00599 3.09491 D18 -1.14716 0.00002 -0.00278 -0.00210 -0.00489 -1.15204 D19 -2.83435 -0.00000 -0.00453 -0.00303 -0.00756 -2.84191 D20 -0.61057 -0.00000 -0.00436 -0.00309 -0.00745 -0.61801 D21 1.41303 0.00000 -0.00513 -0.00344 -0.00858 1.40445 D22 0.53424 0.00000 -0.00507 -0.00264 -0.00772 0.52652 D23 2.75803 0.00000 -0.00490 -0.00270 -0.00761 2.75042 D24 -1.50157 0.00001 -0.00568 -0.00306 -0.00874 -1.51030 D25 -1.15075 -0.00000 -0.00528 -0.00298 -0.00826 -1.15901 D26 1.07303 -0.00000 -0.00511 -0.00304 -0.00815 1.06489 D27 3.09662 0.00000 -0.00588 -0.00339 -0.00927 3.08735 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.020097 0.001800 NO RMS Displacement 0.006744 0.001200 NO Predicted change in Energy=-2.397759D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192070 -0.343933 0.117002 2 6 0 -0.029935 -0.058927 1.553539 3 1 0 1.011944 -0.080749 1.875278 4 1 0 -0.524999 0.865607 1.854630 5 1 0 -0.551329 -0.884413 2.073988 6 6 0 -1.452118 0.013000 -0.558128 7 1 0 -1.331812 0.120600 -1.637215 8 1 0 -2.123041 -0.851838 -0.396436 9 1 0 -1.936896 0.885484 -0.118546 10 6 0 0.770730 -1.229604 -0.561294 11 1 0 0.740625 -1.136738 -1.647528 12 1 0 1.785145 -1.115619 -0.175914 13 1 0 0.447053 -2.257527 -0.310108 14 17 0 1.303002 2.339589 -0.793538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473484 0.000000 3 H 2.147196 1.090644 0.000000 4 H 2.143171 1.091103 1.805051 0.000000 5 H 2.061790 1.106411 1.768951 1.763910 0.000000 6 C 1.473404 2.546942 3.464369 2.721744 2.923149 7 H 2.142914 3.450801 4.227451 3.660460 3.923293 8 H 2.061609 2.968536 3.947581 3.251254 2.928196 9 H 2.147409 2.706341 3.688441 2.426370 3.139990 10 C 1.473595 2.546383 2.704613 3.450436 2.968452 11 H 2.147563 3.464429 3.687667 4.228038 3.947467 12 H 2.142587 2.720683 2.424083 3.658569 3.251865 13 H 2.062218 2.921394 3.135821 3.922364 2.926794 14 Cl 3.204000 3.610869 3.614599 3.539351 4.696322 6 7 8 9 10 6 C 0.000000 7 H 1.091092 0.000000 8 H 1.106448 1.763863 0.000000 9 H 1.090629 1.804863 1.769226 0.000000 10 C 2.546591 2.720541 2.922977 3.464226 0.000000 11 H 2.704961 2.424046 3.137990 3.687314 1.090613 12 H 3.449600 3.657740 3.923280 4.226262 1.091122 13 H 2.970464 3.252855 2.930665 3.949485 1.106566 14 Cl 3.613741 3.546540 4.699007 3.614827 3.616129 11 12 13 14 11 H 0.000000 12 H 1.804749 0.000000 13 H 1.769476 1.764215 0.000000 14 Cl 3.623592 3.542934 4.701046 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): 4.4461592 1.7028903 1.7027226 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 209.1925007243 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192070 -0.343933 0.117002 2 C 2 1.9255 1.100 -0.029935 -0.058927 1.553539 3 H 3 1.4430 1.100 1.011944 -0.080749 1.875278 4 H 4 1.4430 1.100 -0.524999 0.865607 1.854630 5 H 5 1.4430 1.100 -0.551329 -0.884413 2.073988 6 C 6 1.9255 1.100 -1.452118 0.013000 -0.558128 7 H 7 1.4430 1.100 -1.331812 0.120600 -1.637215 8 H 8 1.4430 1.100 -2.123041 -0.851838 -0.396436 9 H 9 1.4430 1.100 -1.936896 0.885484 -0.118546 10 C 10 1.9255 1.100 0.770730 -1.229604 -0.561294 11 H 11 1.4430 1.100 0.740625 -1.136738 -1.647528 12 H 12 1.4430 1.100 1.785145 -1.115619 -0.175914 13 H 13 1.4430 1.100 0.447053 -2.257527 -0.310108 14 Cl 14 1.9735 1.100 1.303002 2.339589 -0.793538 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000623 0.000407 0.000854 Rot= 1.000000 -0.000369 0.000007 -0.000336 Ang= -0.06 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= 4560867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1217. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 710 566. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1224. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 728 489. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257002 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.004666360 0.008378749 -0.002824032 2 6 -0.000007006 -0.000012461 0.000006882 3 1 0.000003302 -0.000011415 -0.000002394 4 1 0.000009203 -0.000004018 0.000001438 5 1 0.000000670 -0.000009036 0.000000922 6 6 -0.000017826 0.000015924 0.000016521 7 1 0.000006897 0.000013365 0.000000558 8 1 -0.000000190 0.000009771 -0.000013854 9 1 0.000011025 0.000010273 0.000001353 10 6 -0.000019346 -0.000041688 -0.000003044 11 1 -0.000005435 0.000002773 -0.000001470 12 1 -0.000005237 -0.000008098 -0.000004647 13 1 -0.000006742 0.000000389 -0.000007300 14 17 -0.004635676 -0.008344528 0.002829067 ------------------------------------------------------------------- Cartesian Forces: Max 0.008378749 RMS 0.002177167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009956112 RMS 0.001244525 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= -2.66D-07 DEPred=-2.40D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 4.79D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00014 0.00169 0.00467 0.02073 0.02796 Eigenvalues --- 0.04863 0.05028 0.05158 0.05512 0.05677 Eigenvalues --- 0.06315 0.08705 0.15442 0.15883 0.15955 Eigenvalues --- 0.16001 0.16010 0.16033 0.16101 0.16219 Eigenvalues --- 0.16772 0.23940 0.24416 0.29655 0.29805 Eigenvalues --- 0.31019 0.33982 0.34052 0.34266 0.34287 Eigenvalues --- 0.34308 0.34366 0.34371 0.34388 0.35402 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.50983912D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.21525 -0.21525 0.00000 Iteration 1 RMS(Cart)= 0.00149731 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000153 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 2.78448 0.00000 0.00000 -0.00000 0.00000 2.78448 R2 2.78433 0.00001 0.00001 0.00001 0.00002 2.78435 R3 2.78469 0.00001 -0.00003 0.00003 0.00000 2.78469 R4 6.05468 -0.00996 -0.00000 0.00000 0.00000 6.05468 R5 2.06102 0.00000 -0.00003 0.00001 -0.00002 2.06100 R6 2.06189 -0.00000 0.00003 -0.00001 0.00003 2.06191 R7 2.09081 0.00000 -0.00001 0.00000 -0.00000 2.09081 R8 2.06186 0.00000 0.00002 0.00001 0.00003 2.06189 R9 2.09088 -0.00000 -0.00001 -0.00001 -0.00002 2.09086 R10 2.06099 -0.00000 -0.00001 -0.00001 -0.00002 2.06097 R11 2.06096 -0.00000 -0.00001 -0.00000 -0.00001 2.06095 R12 2.06192 0.00000 0.00002 0.00000 0.00003 2.06195 R13 2.09111 -0.00000 0.00000 -0.00002 -0.00002 2.09109 A1 2.08744 0.00001 -0.00004 0.00003 -0.00001 2.08744 A2 2.08647 -0.00001 0.00003 -0.00003 0.00000 2.08647 A3 1.63455 0.00001 -0.00029 0.00015 -0.00014 1.63442 A4 2.08684 -0.00001 0.00002 -0.00003 -0.00001 2.08682 A5 1.63679 -0.00001 -0.00006 -0.00009 -0.00015 1.63664 A6 1.63855 0.00001 0.00031 0.00005 0.00037 1.63892 A7 1.97018 -0.00000 0.00017 -0.00003 0.00014 1.97032 A8 1.96384 -0.00000 -0.00021 0.00001 -0.00020 1.96364 A9 1.83634 0.00000 0.00006 -0.00000 0.00006 1.83640 A10 1.94872 0.00000 -0.00002 -0.00001 -0.00003 1.94869 A11 1.87181 -0.00000 0.00026 -0.00002 0.00023 1.87204 A12 1.86353 0.00000 -0.00026 0.00006 -0.00019 1.86333 A13 1.96358 -0.00001 -0.00012 -0.00008 -0.00020 1.96338 A14 1.83616 0.00001 0.00003 0.00003 0.00006 1.83622 A15 1.97060 0.00000 0.00010 0.00002 0.00012 1.97072 A16 1.86343 -0.00000 -0.00011 -0.00003 -0.00014 1.86328 A17 1.94845 0.00000 -0.00003 -0.00002 -0.00005 1.94840 A18 1.87220 0.00000 0.00014 0.00009 0.00022 1.87243 A19 1.97060 -0.00000 0.00015 -0.00002 0.00013 1.97074 A20 1.96283 -0.00000 -0.00014 -0.00003 -0.00017 1.96266 A21 1.83663 0.00001 -0.00002 0.00005 0.00003 1.83666 A22 1.94824 0.00000 0.00001 -0.00003 -0.00002 1.94822 A23 1.87246 0.00000 0.00013 0.00004 0.00017 1.87263 A24 1.86378 -0.00000 -0.00014 -0.00000 -0.00014 1.86364 D1 -2.84000 0.00000 -0.00232 0.00039 -0.00193 -2.84192 D2 -0.61495 0.00000 -0.00238 0.00036 -0.00202 -0.61697 D3 1.40754 0.00000 -0.00276 0.00044 -0.00232 1.40523 D4 0.52851 0.00001 -0.00236 0.00053 -0.00183 0.52668 D5 2.75356 0.00001 -0.00242 0.00050 -0.00193 2.75163 D6 -1.50713 0.00001 -0.00280 0.00058 -0.00222 -1.50935 D7 -1.15670 -0.00000 -0.00256 0.00039 -0.00218 -1.15888 D8 1.06835 -0.00001 -0.00262 0.00036 -0.00227 1.06608 D9 3.09084 -0.00000 -0.00300 0.00043 -0.00257 3.08828 D10 2.75478 0.00000 -0.00149 -0.00056 -0.00205 2.75273 D11 -1.50626 -0.00000 -0.00166 -0.00062 -0.00228 -1.50855 D12 0.52997 0.00000 -0.00143 -0.00049 -0.00191 0.52805 D13 -0.61378 -0.00000 -0.00145 -0.00069 -0.00214 -0.61592 D14 1.40836 -0.00001 -0.00162 -0.00075 -0.00237 1.40599 D15 -2.83859 -0.00000 -0.00138 -0.00062 -0.00200 -2.84060 D16 1.07277 -0.00000 -0.00112 -0.00069 -0.00180 1.07097 D17 3.09491 -0.00001 -0.00129 -0.00075 -0.00204 3.09288 D18 -1.15204 -0.00000 -0.00105 -0.00062 -0.00167 -1.15371 D19 -2.84191 -0.00000 -0.00163 -0.00020 -0.00183 -2.84374 D20 -0.61801 -0.00001 -0.00160 -0.00029 -0.00189 -0.61991 D21 1.40445 -0.00001 -0.00185 -0.00028 -0.00212 1.40233 D22 0.52652 0.00000 -0.00166 -0.00008 -0.00174 0.52478 D23 2.75042 -0.00000 -0.00164 -0.00016 -0.00180 2.74862 D24 -1.51030 -0.00000 -0.00188 -0.00015 -0.00203 -1.51233 D25 -1.15901 0.00001 -0.00178 -0.00000 -0.00178 -1.16079 D26 1.06489 0.00001 -0.00175 -0.00009 -0.00184 1.06304 D27 3.08735 0.00001 -0.00200 -0.00008 -0.00207 3.08528 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003738 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-2.593609D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192011 -0.343971 0.116980 2 6 0 -0.029764 -0.058967 1.553505 3 1 0 1.011920 -0.082690 1.875704 4 1 0 -0.523134 0.866673 1.854027 5 1 0 -0.553239 -0.883087 2.074025 6 6 0 -1.452100 0.013022 -0.558061 7 1 0 -1.331224 0.122574 -1.636903 8 1 0 -2.122279 -0.852759 -0.398414 9 1 0 -1.937864 0.884368 -0.117334 10 6 0 0.770633 -1.229783 -0.561356 11 1 0 0.739316 -1.138354 -1.647673 12 1 0 1.785374 -1.114442 -0.177202 13 1 0 0.448185 -2.257632 -0.308324 14 17 0 1.302487 2.339978 -0.793245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473485 0.000000 3 H 2.147284 1.090633 0.000000 4 H 2.143043 1.091117 1.805036 0.000000 5 H 2.061833 1.106409 1.769093 1.763793 0.000000 6 C 1.473413 2.546946 3.464646 2.722107 2.922129 7 H 2.142796 3.450429 4.227395 3.659684 3.922703 8 H 2.061657 2.969633 3.948142 3.253798 2.928440 9 H 2.147492 2.705999 3.688988 2.426528 3.137377 10 C 1.473597 2.546387 2.704312 3.450078 2.969523 11 H 2.147653 3.464693 3.688214 4.227980 3.948024 12 H 2.142479 2.721047 2.424286 3.657856 3.254329 13 H 2.062240 2.920440 3.133392 3.921799 2.927082 14 Cl 3.204000 3.610688 3.616219 3.537170 4.696073 6 7 8 9 10 6 C 0.000000 7 H 1.091106 0.000000 8 H 1.106438 1.763773 0.000000 9 H 1.090620 1.804836 1.769357 0.000000 10 C 2.546589 2.720932 2.921924 3.464498 0.000000 11 H 2.704667 2.424292 3.135433 3.687904 1.090607 12 H 3.449270 3.657064 3.922648 4.226266 1.091136 13 H 2.971418 3.255273 2.930712 3.949921 1.106558 14 Cl 3.613555 3.544724 4.698775 3.616010 3.616606 11 12 13 14 11 H 0.000000 12 H 1.804742 0.000000 13 H 1.769575 1.764129 0.000000 14 Cl 3.625742 3.541992 4.701383 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): 4.4461586 1.7028693 1.7027023 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 209.1920931204 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192011 -0.343971 0.116980 2 C 2 1.9255 1.100 -0.029764 -0.058967 1.553505 3 H 3 1.4430 1.100 1.011920 -0.082690 1.875704 4 H 4 1.4430 1.100 -0.523134 0.866673 1.854027 5 H 5 1.4430 1.100 -0.553239 -0.883087 2.074025 6 C 6 1.9255 1.100 -1.452100 0.013022 -0.558061 7 H 7 1.4430 1.100 -1.331224 0.122574 -1.636903 8 H 8 1.4430 1.100 -2.122279 -0.852759 -0.398414 9 H 9 1.4430 1.100 -1.937864 0.884368 -0.117334 10 C 10 1.9255 1.100 0.770633 -1.229783 -0.561356 11 H 11 1.4430 1.100 0.739316 -1.138354 -1.647673 12 H 12 1.4430 1.100 1.785374 -1.114442 -0.177202 13 H 13 1.4430 1.100 0.448185 -2.257632 -0.308324 14 Cl 14 1.9735 1.100 1.302487 2.339978 -0.793245 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000155 0.000097 0.000099 Rot= 1.000000 -0.000044 -0.000016 -0.000061 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= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 518. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 831 92. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 518. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1209 1128. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257047 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 0.004648107 0.008359101 -0.002818006 2 6 -0.000007119 -0.000003620 0.000004426 3 1 0.000004520 -0.000014101 -0.000001427 4 1 0.000009601 -0.000004923 0.000002348 5 1 0.000003787 -0.000009412 -0.000001375 6 6 -0.000008474 0.000027326 0.000016733 7 1 0.000005375 0.000011012 0.000000208 8 1 -0.000000088 0.000007684 -0.000011998 9 1 0.000009513 0.000009324 0.000002080 10 6 -0.000014375 -0.000028081 -0.000008879 11 1 -0.000006477 0.000002558 -0.000001551 12 1 -0.000005456 -0.000009652 -0.000003526 13 1 -0.000006974 0.000000310 -0.000004348 14 17 -0.004631942 -0.008347526 0.002825315 ------------------------------------------------------------------- Cartesian Forces: Max 0.008359101 RMS 0.002174214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009955817 RMS 0.001244487 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= -4.49D-08 DEPred=-2.59D-08 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00007 0.00170 0.00272 0.02128 0.03039 Eigenvalues --- 0.04777 0.05004 0.05149 0.05558 0.05682 Eigenvalues --- 0.06255 0.08181 0.15389 0.15882 0.15945 Eigenvalues --- 0.15994 0.16005 0.16020 0.16070 0.16165 Eigenvalues --- 0.16917 0.24059 0.24138 0.29763 0.29855 Eigenvalues --- 0.30819 0.33959 0.34048 0.34254 0.34281 Eigenvalues --- 0.34304 0.34361 0.34370 0.34389 0.35404 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 7.48D-05 Eigenvector: D9 D6 D3 D8 D27 1 0.23993 0.22475 0.22083 0.21148 0.20658 D7 D24 D11 D21 D14 1 0.20648 0.20613 0.20419 0.20236 0.20025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.52360949D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.85117 -2.00000 0.14883 0.00000 Iteration 1 RMS(Cart)= 0.00475604 RMS(Int)= 0.00001540 Iteration 2 RMS(Cart)= 0.00001567 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 2.78448 -0.00000 0.00000 -0.00002 -0.00002 2.78446 R2 2.78435 0.00000 0.00003 -0.00000 0.00002 2.78437 R3 2.78469 0.00001 0.00003 0.00001 0.00004 2.78473 R4 6.05468 -0.00996 -0.00000 0.00000 0.00000 6.05468 R5 2.06100 0.00000 -0.00002 -0.00003 -0.00004 2.06095 R6 2.06191 -0.00000 0.00003 0.00004 0.00006 2.06198 R7 2.09081 0.00000 -0.00000 -0.00001 -0.00001 2.09080 R8 2.06189 0.00000 0.00004 0.00006 0.00010 2.06199 R9 2.09086 0.00000 -0.00003 -0.00001 -0.00004 2.09082 R10 2.06097 -0.00000 -0.00003 -0.00005 -0.00007 2.06090 R11 2.06095 -0.00000 -0.00001 -0.00003 -0.00004 2.06091 R12 2.06195 0.00000 0.00003 0.00006 0.00009 2.06204 R13 2.09109 -0.00000 -0.00003 -0.00003 -0.00006 2.09103 A1 2.08744 0.00001 0.00002 0.00005 0.00007 2.08750 A2 2.08647 -0.00001 -0.00002 -0.00001 -0.00003 2.08644 A3 1.63442 0.00001 -0.00006 -0.00013 -0.00019 1.63423 A4 2.08682 -0.00000 -0.00004 -0.00001 -0.00005 2.08677 A5 1.63664 -0.00001 -0.00023 -0.00041 -0.00064 1.63600 A6 1.63892 0.00000 0.00046 0.00041 0.00087 1.63979 A7 1.97032 -0.00000 0.00014 0.00025 0.00039 1.97070 A8 1.96364 0.00000 -0.00022 -0.00029 -0.00051 1.96313 A9 1.83640 -0.00000 0.00006 0.00004 0.00011 1.83650 A10 1.94869 0.00000 -0.00004 0.00000 -0.00004 1.94865 A11 1.87204 -0.00000 0.00026 0.00031 0.00057 1.87261 A12 1.86333 0.00000 -0.00018 -0.00031 -0.00050 1.86284 A13 1.96338 -0.00001 -0.00028 -0.00042 -0.00070 1.96268 A14 1.83622 0.00000 0.00009 0.00008 0.00017 1.83639 A15 1.97072 0.00000 0.00015 0.00032 0.00047 1.97119 A16 1.86328 -0.00000 -0.00019 -0.00038 -0.00057 1.86272 A17 1.94840 0.00000 -0.00007 -0.00006 -0.00013 1.94827 A18 1.87243 0.00000 0.00032 0.00048 0.00079 1.87322 A19 1.97074 -0.00000 0.00015 0.00028 0.00042 1.97116 A20 1.96266 -0.00000 -0.00022 -0.00037 -0.00059 1.96207 A21 1.83666 0.00001 0.00007 0.00008 0.00016 1.83682 A22 1.94822 0.00000 -0.00005 -0.00003 -0.00008 1.94814 A23 1.87263 0.00000 0.00023 0.00038 0.00060 1.87323 A24 1.86364 -0.00000 -0.00016 -0.00033 -0.00049 1.86315 D1 -2.84192 0.00000 -0.00196 -0.00323 -0.00519 -2.84712 D2 -0.61697 0.00000 -0.00209 -0.00326 -0.00535 -0.62233 D3 1.40523 0.00001 -0.00238 -0.00376 -0.00614 1.39909 D4 0.52668 0.00000 -0.00176 -0.00337 -0.00513 0.52155 D5 2.75163 0.00000 -0.00189 -0.00341 -0.00530 2.74634 D6 -1.50935 0.00001 -0.00218 -0.00390 -0.00608 -1.51544 D7 -1.15888 -0.00000 -0.00226 -0.00377 -0.00603 -1.16491 D8 1.06608 -0.00000 -0.00239 -0.00381 -0.00619 1.05988 D9 3.08828 0.00000 -0.00268 -0.00430 -0.00698 3.08130 D10 2.75273 0.00000 -0.00276 -0.00444 -0.00721 2.74553 D11 -1.50855 -0.00000 -0.00307 -0.00506 -0.00813 -1.51668 D12 0.52805 0.00000 -0.00255 -0.00428 -0.00683 0.52122 D13 -0.61592 -0.00000 -0.00296 -0.00430 -0.00726 -0.62318 D14 1.40599 -0.00001 -0.00327 -0.00492 -0.00819 1.39780 D15 -2.84060 0.00000 -0.00275 -0.00413 -0.00689 -2.84749 D16 1.07097 -0.00001 -0.00257 -0.00406 -0.00663 1.06434 D17 3.09288 -0.00001 -0.00288 -0.00468 -0.00756 3.08532 D18 -1.15371 -0.00000 -0.00236 -0.00390 -0.00625 -1.15996 D19 -2.84374 -0.00000 -0.00226 -0.00365 -0.00592 -2.84966 D20 -0.61991 -0.00001 -0.00240 -0.00377 -0.00617 -0.62608 D21 1.40233 -0.00001 -0.00266 -0.00430 -0.00696 1.39537 D22 0.52478 -0.00000 -0.00207 -0.00381 -0.00588 0.51891 D23 2.74862 -0.00001 -0.00220 -0.00392 -0.00613 2.74249 D24 -1.51233 -0.00001 -0.00246 -0.00446 -0.00692 -1.51925 D25 -1.16079 0.00001 -0.00207 -0.00357 -0.00564 -1.16642 D26 1.06304 0.00001 -0.00220 -0.00369 -0.00588 1.05716 D27 3.08528 0.00001 -0.00246 -0.00422 -0.00668 3.07860 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.013368 0.001800 NO RMS Displacement 0.004756 0.001200 NO Predicted change in Energy=-8.807736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.191959 -0.344092 0.117031 2 6 0 -0.029294 -0.059088 1.553496 3 1 0 1.011848 -0.088192 1.876922 4 1 0 -0.517899 0.869603 1.852509 5 1 0 -0.558486 -0.879425 2.074199 6 6 0 -1.452030 0.013323 -0.557846 7 1 0 -1.329016 0.129640 -1.635789 8 1 0 -2.119706 -0.855672 -0.405488 9 1 0 -1.941218 0.880701 -0.113190 10 6 0 0.770187 -1.230383 -0.561432 11 1 0 0.734934 -1.143620 -1.647988 12 1 0 1.785969 -1.110584 -0.181280 13 1 0 0.451844 -2.257972 -0.302361 14 17 0 1.301122 2.340692 -0.793054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473472 0.000000 3 H 2.147523 1.090610 0.000000 4 H 2.142703 1.091151 1.805019 0.000000 5 H 2.061899 1.106403 1.769440 1.763489 0.000000 6 C 1.473425 2.546995 3.465414 2.723165 2.919431 7 H 2.142359 3.449121 4.226848 3.657005 3.921217 8 H 2.061783 2.973548 3.950324 3.262041 2.930328 9 H 2.147796 2.704903 3.690515 2.426919 3.129642 10 C 1.473617 2.546374 2.703437 3.449089 2.972388 11 H 2.147945 3.465509 3.689933 4.228018 3.949356 12 H 2.142125 2.722182 2.425025 3.655851 3.261454 13 H 2.062355 2.917326 3.125832 3.919897 2.927318 14 Cl 3.204000 3.610436 3.621040 3.531564 4.695576 6 7 8 9 10 6 C 0.000000 7 H 1.091157 0.000000 8 H 1.106416 1.763426 0.000000 9 H 1.090581 1.804769 1.769826 0.000000 10 C 2.546579 2.722235 2.918255 3.465446 0.000000 11 H 2.703653 2.425125 3.126610 3.689887 1.090585 12 H 3.448131 3.654707 3.920402 4.226319 1.091183 13 H 2.974692 3.263462 2.930862 3.951430 1.106526 14 Cl 3.612730 3.537878 4.697767 3.620298 3.617750 11 12 13 14 11 H 0.000000 12 H 1.804716 0.000000 13 H 1.769925 1.763817 0.000000 14 Cl 3.632067 3.538454 4.702103 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): 4.4461422 1.7028865 1.7026940 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 209.1926745848 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.191959 -0.344092 0.117031 2 C 2 1.9255 1.100 -0.029294 -0.059088 1.553496 3 H 3 1.4430 1.100 1.011848 -0.088192 1.876922 4 H 4 1.4430 1.100 -0.517899 0.869603 1.852509 5 H 5 1.4430 1.100 -0.558486 -0.879425 2.074199 6 C 6 1.9255 1.100 -1.452030 0.013323 -0.557846 7 H 7 1.4430 1.100 -1.329016 0.129640 -1.635789 8 H 8 1.4430 1.100 -2.119706 -0.855672 -0.405488 9 H 9 1.4430 1.100 -1.941218 0.880701 -0.113190 10 C 10 1.9255 1.100 0.770187 -1.230383 -0.561432 11 H 11 1.4430 1.100 0.734934 -1.143620 -1.647988 12 H 12 1.4430 1.100 1.785969 -1.110584 -0.181280 13 H 13 1.4430 1.100 0.451844 -2.257972 -0.302361 14 Cl 14 1.9735 1.100 1.301122 2.340692 -0.793054 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000493 0.000154 0.000129 Rot= 1.000000 -0.000054 -0.000077 -0.000131 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= 4523952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1224. Iteration 1 A*A^-1 deviation from orthogonality is 1.07D-15 for 702 496. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1224. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1228 1224. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257178 A.U. after 7 cycles NFock= 7 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 0.004610000 0.008320089 -0.002814056 2 6 -0.000001858 0.000007689 -0.000000755 3 1 0.000006916 -0.000017993 -0.000000297 4 1 0.000010210 -0.000005438 0.000003322 5 1 0.000006150 -0.000008003 -0.000004835 6 6 0.000014152 0.000039520 0.000014168 7 1 0.000000364 0.000006740 0.000000672 8 1 -0.000002015 0.000006038 -0.000003046 9 1 0.000005905 0.000008464 0.000006140 10 6 -0.000003423 0.000006024 -0.000016827 11 1 -0.000010195 0.000000892 -0.000002574 12 1 -0.000006400 -0.000012171 -0.000001936 13 1 -0.000009283 -0.000000854 0.000001556 14 17 -0.004620522 -0.008350999 0.002818468 ------------------------------------------------------------------- Cartesian Forces: Max 0.008350999 RMS 0.002168117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009951466 RMS 0.001243946 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= -1.30D-07 DEPred=-8.81D-08 R= 1.48D+00 Trust test= 1.48D+00 RLast= 3.37D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.00005 0.00171 0.00179 0.02171 0.03552 Eigenvalues --- 0.04761 0.05003 0.05157 0.05571 0.05690 Eigenvalues --- 0.06149 0.07888 0.15415 0.15880 0.15939 Eigenvalues --- 0.15983 0.16004 0.16017 0.16050 0.16157 Eigenvalues --- 0.17081 0.23888 0.24415 0.29771 0.29955 Eigenvalues --- 0.31184 0.33968 0.34053 0.34251 0.34279 Eigenvalues --- 0.34303 0.34359 0.34370 0.34387 0.35406 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 4.75D-05 Eigenvector: D9 D11 D14 D24 D6 1 0.22346 0.21727 0.21255 0.21174 0.20924 D27 D21 D3 D17 D8 1 0.20751 0.20698 0.20449 0.20017 0.19702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-2.01017377D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.37515 -1.37515 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00653698 RMS(Int)= 0.00002920 Iteration 2 RMS(Cart)= 0.00002972 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 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 2.78446 -0.00000 -0.00003 -0.00003 -0.00007 2.78439 R2 2.78437 -0.00001 0.00003 -0.00007 -0.00004 2.78433 R3 2.78473 -0.00000 0.00005 -0.00003 0.00002 2.78475 R4 6.05468 -0.00995 -0.00000 0.00000 -0.00000 6.05468 R5 2.06095 0.00000 -0.00006 0.00001 -0.00005 2.06090 R6 2.06198 -0.00000 0.00009 -0.00001 0.00008 2.06206 R7 2.09080 -0.00000 -0.00001 0.00000 -0.00001 2.09079 R8 2.06199 0.00000 0.00013 -0.00000 0.00013 2.06212 R9 2.09082 0.00000 -0.00006 0.00003 -0.00003 2.09079 R10 2.06090 -0.00000 -0.00010 0.00000 -0.00010 2.06080 R11 2.06091 -0.00000 -0.00006 -0.00001 -0.00007 2.06084 R12 2.06204 0.00000 0.00012 0.00000 0.00012 2.06216 R13 2.09103 -0.00000 -0.00008 0.00001 -0.00007 2.09096 A1 2.08750 0.00000 0.00009 0.00001 0.00010 2.08760 A2 2.08644 -0.00001 -0.00004 -0.00001 -0.00004 2.08640 A3 1.63423 0.00001 -0.00026 0.00016 -0.00010 1.63413 A4 2.08677 0.00001 -0.00007 0.00006 -0.00001 2.08676 A5 1.63600 -0.00001 -0.00088 0.00013 -0.00075 1.63525 A6 1.63979 -0.00001 0.00120 -0.00056 0.00064 1.64043 A7 1.97070 -0.00000 0.00053 0.00001 0.00054 1.97125 A8 1.96313 0.00000 -0.00070 0.00005 -0.00066 1.96247 A9 1.83650 -0.00001 0.00015 -0.00005 0.00010 1.83660 A10 1.94865 0.00000 -0.00006 0.00005 -0.00000 1.94865 A11 1.87261 -0.00000 0.00078 -0.00008 0.00070 1.87331 A12 1.86284 0.00000 -0.00068 0.00001 -0.00067 1.86217 A13 1.96268 -0.00000 -0.00097 0.00006 -0.00091 1.96177 A14 1.83639 -0.00000 0.00024 -0.00007 0.00016 1.83655 A15 1.97119 0.00000 0.00064 0.00003 0.00067 1.97186 A16 1.86272 -0.00000 -0.00078 -0.00003 -0.00081 1.86191 A17 1.94827 0.00000 -0.00017 0.00007 -0.00011 1.94816 A18 1.87322 0.00000 0.00109 -0.00007 0.00103 1.87425 A19 1.97116 -0.00000 0.00058 0.00002 0.00060 1.97176 A20 1.96207 -0.00000 -0.00081 -0.00004 -0.00085 1.96122 A21 1.83682 -0.00000 0.00022 -0.00001 0.00020 1.83702 A22 1.94814 0.00000 -0.00010 0.00004 -0.00007 1.94808 A23 1.87323 0.00000 0.00083 0.00006 0.00089 1.87412 A24 1.86315 -0.00000 -0.00068 -0.00007 -0.00075 1.86240 D1 -2.84712 -0.00000 -0.00714 0.00001 -0.00713 -2.85425 D2 -0.62233 0.00000 -0.00736 0.00013 -0.00723 -0.62956 D3 1.39909 0.00000 -0.00845 0.00014 -0.00831 1.39078 D4 0.52155 -0.00001 -0.00706 -0.00031 -0.00737 0.51418 D5 2.74634 -0.00000 -0.00728 -0.00019 -0.00747 2.73887 D6 -1.51544 0.00000 -0.00837 -0.00018 -0.00854 -1.52398 D7 -1.16491 -0.00000 -0.00829 0.00025 -0.00805 -1.17295 D8 1.05988 0.00001 -0.00852 0.00037 -0.00815 1.05173 D9 3.08130 0.00001 -0.00960 0.00038 -0.00922 3.07207 D10 2.74553 0.00001 -0.00991 0.00023 -0.00968 2.73585 D11 -1.51668 -0.00000 -0.01119 0.00018 -0.01101 -1.52769 D12 0.52122 0.00000 -0.00940 0.00007 -0.00932 0.51190 D13 -0.62318 0.00001 -0.00999 0.00054 -0.00945 -0.63263 D14 1.39780 0.00000 -0.01126 0.00049 -0.01077 1.38702 D15 -2.84749 0.00000 -0.00947 0.00038 -0.00909 -2.85658 D16 1.06434 -0.00001 -0.00912 -0.00002 -0.00914 1.05520 D17 3.08532 -0.00001 -0.01039 -0.00007 -0.01047 3.07485 D18 -1.15996 -0.00001 -0.00860 -0.00019 -0.00878 -1.16875 D19 -2.84966 -0.00000 -0.00814 -0.00019 -0.00833 -2.85799 D20 -0.62608 -0.00000 -0.00848 -0.00015 -0.00863 -0.63471 D21 1.39537 -0.00001 -0.00957 -0.00026 -0.00983 1.38553 D22 0.51891 -0.00001 -0.00808 -0.00050 -0.00858 0.51033 D23 2.74249 -0.00001 -0.00842 -0.00046 -0.00888 2.73361 D24 -1.51925 -0.00001 -0.00951 -0.00057 -0.01008 -1.52933 D25 -1.16642 0.00001 -0.00775 -0.00033 -0.00808 -1.17450 D26 1.05716 0.00001 -0.00809 -0.00029 -0.00838 1.04878 D27 3.07860 0.00000 -0.00918 -0.00040 -0.00958 3.06902 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.018041 0.001800 NO RMS Displacement 0.006537 0.001200 NO Predicted change in Energy=-7.792727D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192025 -0.344313 0.117144 2 6 0 -0.028797 -0.059355 1.553517 3 1 0 1.011547 -0.095904 1.878659 4 1 0 -0.510862 0.873433 1.850542 5 1 0 -0.565755 -0.874516 2.074384 6 6 0 -1.452004 0.013760 -0.557512 7 1 0 -1.326156 0.139186 -1.634175 8 1 0 -2.116269 -0.859496 -0.415036 9 1 0 -1.945841 0.875690 -0.107558 10 6 0 0.769622 -1.230968 -0.561573 11 1 0 0.728793 -1.150733 -1.648400 12 1 0 1.786789 -1.104689 -0.187077 13 1 0 0.457387 -2.258227 -0.294046 14 17 0 1.299869 2.341064 -0.793141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473436 0.000000 3 H 2.147843 1.090582 0.000000 4 H 2.142249 1.091193 1.805030 0.000000 5 H 2.061936 1.106396 1.769866 1.763077 0.000000 6 C 1.473406 2.547020 3.466416 2.724612 2.915707 7 H 2.141762 3.447310 4.226125 3.653365 3.919083 8 H 2.061879 2.978752 3.953143 3.273105 2.932837 9 H 2.148201 2.703430 3.692586 2.427617 3.119091 10 C 1.473629 2.546323 2.702153 3.447672 2.976334 11 H 2.148340 3.466601 3.692257 4.228071 3.951110 12 H 2.141595 2.723738 2.426090 3.652952 3.271338 13 H 2.062493 2.912886 3.115025 3.917149 2.927616 14 Cl 3.204000 3.610287 3.627735 3.524451 4.695019 6 7 8 9 10 6 C 0.000000 7 H 1.091226 0.000000 8 H 1.106401 1.762937 0.000000 9 H 1.090531 1.804718 1.770440 0.000000 10 C 2.546564 2.723984 2.913389 3.466681 0.000000 11 H 2.702213 2.426296 3.114544 3.692459 1.090549 12 H 3.446438 3.651266 3.917391 4.226198 1.091248 13 H 2.979448 3.274837 2.931688 3.953696 1.106490 14 Cl 3.611741 3.528685 4.696440 3.626566 3.618591 11 12 13 14 11 H 0.000000 12 H 1.804699 0.000000 13 H 1.770446 1.763350 0.000000 14 Cl 3.640089 3.532367 4.702377 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): 4.4461896 1.7030055 1.7027803 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 209.1969963738 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192025 -0.344313 0.117144 2 C 2 1.9255 1.100 -0.028797 -0.059355 1.553517 3 H 3 1.4430 1.100 1.011547 -0.095904 1.878659 4 H 4 1.4430 1.100 -0.510862 0.873433 1.850542 5 H 5 1.4430 1.100 -0.565755 -0.874516 2.074384 6 C 6 1.9255 1.100 -1.452004 0.013760 -0.557512 7 H 7 1.4430 1.100 -1.326156 0.139186 -1.634175 8 H 8 1.4430 1.100 -2.116269 -0.859496 -0.415036 9 H 9 1.4430 1.100 -1.945841 0.875690 -0.107558 10 C 10 1.9255 1.100 0.769622 -1.230968 -0.561573 11 H 11 1.4430 1.100 0.728793 -1.150733 -1.648400 12 H 12 1.4430 1.100 1.786789 -1.104689 -0.187077 13 H 13 1.4430 1.100 0.457387 -2.258227 -0.294046 14 Cl 14 1.9735 1.100 1.299869 2.341064 -0.793141 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000529 -0.000016 0.000063 Rot= 1.000000 -0.000028 -0.000102 -0.000094 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= 4523952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1220. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 822 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1220. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1186 953. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257311 A.U. after 7 cycles NFock= 7 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 0.004589648 0.008301883 -0.002821090 2 6 0.000006733 0.000001183 0.000004805 3 1 0.000008699 -0.000015262 -0.000002775 4 1 0.000011507 -0.000002636 0.000002206 5 1 0.000004458 -0.000003750 -0.000004762 6 6 0.000022094 0.000030923 0.000010599 7 1 -0.000003249 0.000006255 0.000002834 8 1 -0.000005470 0.000009504 0.000005048 9 1 0.000003046 0.000009481 0.000011222 10 6 0.000000696 0.000023097 -0.000018185 11 1 -0.000013842 -0.000000534 -0.000004057 12 1 -0.000007090 -0.000012845 -0.000001990 13 1 -0.000010863 -0.000001963 0.000005301 14 17 -0.004606368 -0.008345335 0.002810845 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345335 RMS 0.002164171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009937970 RMS 0.001242268 Search for a local minimum. Step number 7 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 7 DE= -1.33D-07 DEPred=-7.79D-08 R= 1.71D+00 Trust test= 1.71D+00 RLast= 4.65D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 0 Eigenvalues --- 0.00001 0.00168 0.00184 0.02137 0.04361 Eigenvalues --- 0.04996 0.05117 0.05196 0.05574 0.05694 Eigenvalues --- 0.06428 0.07680 0.15411 0.15884 0.15940 Eigenvalues --- 0.15979 0.16008 0.16022 0.16100 0.16165 Eigenvalues --- 0.17047 0.23794 0.25258 0.29768 0.29960 Eigenvalues --- 0.32205 0.34006 0.34040 0.34276 0.34297 Eigenvalues --- 0.34312 0.34356 0.34373 0.34389 0.35425 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 5.48D-06 Eigenvector: D11 D14 D24 D17 D21 1 0.22734 0.22199 0.21614 0.21534 0.21056 D27 D9 D10 D6 D13 1 0.20805 0.20770 0.20049 0.19579 0.19515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.31987505D-07. 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: 1.54774 1.09562 -1.64336 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01137981 RMS(Int)= 0.00008854 Iteration 2 RMS(Cart)= 0.00009010 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 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 2.78439 -0.00000 -0.00008 -0.00004 -0.00012 2.78427 R2 2.78433 -0.00002 0.00002 -0.00008 -0.00006 2.78427 R3 2.78475 -0.00001 0.00008 -0.00004 0.00004 2.78479 R4 6.05468 -0.00994 0.00000 0.00000 0.00000 6.05468 R5 2.06090 0.00000 -0.00010 0.00001 -0.00009 2.06081 R6 2.06206 -0.00000 0.00015 -0.00001 0.00014 2.06220 R7 2.09079 -0.00000 -0.00003 0.00000 -0.00002 2.09076 R8 2.06212 0.00000 0.00023 -0.00000 0.00023 2.06234 R9 2.09079 0.00000 -0.00008 0.00003 -0.00005 2.09074 R10 2.06080 0.00000 -0.00017 0.00000 -0.00017 2.06064 R11 2.06084 0.00000 -0.00011 -0.00001 -0.00012 2.06072 R12 2.06216 0.00000 0.00021 0.00000 0.00021 2.06237 R13 2.09096 0.00000 -0.00014 0.00002 -0.00012 2.09085 A1 2.08760 -0.00000 0.00016 0.00001 0.00018 2.08778 A2 2.08640 -0.00001 -0.00006 -0.00000 -0.00007 2.08633 A3 1.63413 0.00002 -0.00036 0.00016 -0.00020 1.63392 A4 2.08676 0.00002 -0.00009 0.00007 -0.00002 2.08674 A5 1.63525 -0.00000 -0.00146 0.00011 -0.00135 1.63391 A6 1.64043 -0.00002 0.00178 -0.00063 0.00115 1.64158 A7 1.97125 0.00000 0.00094 0.00000 0.00094 1.97219 A8 1.96247 0.00000 -0.00120 0.00006 -0.00114 1.96133 A9 1.83660 -0.00001 0.00023 -0.00006 0.00016 1.83676 A10 1.94865 0.00000 -0.00007 0.00007 -0.00000 1.94864 A11 1.87331 0.00000 0.00132 -0.00010 0.00121 1.87452 A12 1.86217 0.00000 -0.00118 0.00002 -0.00117 1.86100 A13 1.96177 -0.00000 -0.00165 0.00006 -0.00160 1.96017 A14 1.83655 -0.00000 0.00037 -0.00008 0.00029 1.83684 A15 1.97186 0.00000 0.00114 0.00003 0.00117 1.97303 A16 1.86191 -0.00000 -0.00137 -0.00004 -0.00142 1.86049 A17 1.94816 0.00000 -0.00027 0.00008 -0.00019 1.94797 A18 1.87425 -0.00000 0.00187 -0.00007 0.00179 1.87604 A19 1.97176 -0.00000 0.00102 0.00002 0.00104 1.97280 A20 1.96122 -0.00000 -0.00143 -0.00004 -0.00148 1.95975 A21 1.83702 -0.00000 0.00037 -0.00001 0.00035 1.83738 A22 1.94808 0.00000 -0.00016 0.00005 -0.00012 1.94796 A23 1.87412 0.00001 0.00148 0.00006 0.00154 1.87566 A24 1.86240 -0.00000 -0.00122 -0.00008 -0.00130 1.86110 D1 -2.85425 -0.00000 -0.01244 0.00010 -0.01233 -2.86658 D2 -0.62956 0.00000 -0.01276 0.00025 -0.01252 -0.64208 D3 1.39078 0.00000 -0.01464 0.00026 -0.01438 1.37640 D4 0.51418 -0.00001 -0.01247 -0.00031 -0.01278 0.50140 D5 2.73887 -0.00001 -0.01280 -0.00017 -0.01296 2.72590 D6 -1.52398 -0.00001 -0.01468 -0.00015 -0.01483 -1.53881 D7 -1.17295 0.00001 -0.01432 0.00033 -0.01399 -1.18694 D8 1.05173 0.00001 -0.01464 0.00047 -0.01417 1.03757 D9 3.07207 0.00001 -0.01652 0.00049 -0.01604 3.05604 D10 2.73585 0.00001 -0.01715 0.00020 -0.01695 2.71890 D11 -1.52769 0.00000 -0.01940 0.00013 -0.01927 -1.54695 D12 0.51190 0.00000 -0.01633 0.00001 -0.01632 0.49558 D13 -0.63263 0.00001 -0.01711 0.00060 -0.01651 -0.64914 D14 1.38702 0.00001 -0.01936 0.00054 -0.01882 1.36820 D15 -2.85658 0.00001 -0.01630 0.00042 -0.01588 -2.87246 D16 1.05520 -0.00001 -0.01590 -0.00006 -0.01596 1.03924 D17 3.07485 -0.00001 -0.01815 -0.00012 -0.01827 3.05658 D18 -1.16875 -0.00002 -0.01509 -0.00024 -0.01533 -1.18408 D19 -2.85799 -0.00000 -0.01429 -0.00015 -0.01444 -2.87242 D20 -0.63471 0.00000 -0.01486 -0.00011 -0.01497 -0.64968 D21 1.38553 -0.00001 -0.01682 -0.00023 -0.01705 1.36848 D22 0.51033 -0.00001 -0.01435 -0.00056 -0.01491 0.49542 D23 2.73361 -0.00000 -0.01493 -0.00051 -0.01545 2.71816 D24 -1.52933 -0.00001 -0.01689 -0.00064 -0.01753 -1.54686 D25 -1.17450 0.00000 -0.01369 -0.00033 -0.01402 -1.18852 D26 1.04878 0.00001 -0.01426 -0.00029 -0.01455 1.03422 D27 3.06902 0.00000 -0.01622 -0.00041 -0.01663 3.05239 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.031689 0.001800 NO RMS Displacement 0.011380 0.001200 NO Predicted change in Energy=-1.839537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192153 -0.344733 0.117356 2 6 0 -0.027929 -0.059823 1.553559 3 1 0 1.010897 -0.109256 1.881675 4 1 0 -0.498559 0.879963 1.847116 5 1 0 -0.578250 -0.865822 2.074709 6 6 0 -1.451961 0.014501 -0.556929 7 1 0 -1.321219 0.155848 -1.631156 8 1 0 -2.110180 -0.865926 -0.431804 9 1 0 -1.953883 0.866791 -0.097864 10 6 0 0.768616 -1.232038 -0.561797 11 1 0 0.718149 -1.163188 -1.648938 12 1 0 1.788064 -1.094569 -0.197244 13 1 0 0.467104 -2.258528 -0.279679 14 17 0 1.297604 2.341712 -0.793275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473372 0.000000 3 H 2.148395 1.090534 0.000000 4 H 2.141456 1.091268 1.805051 0.000000 5 H 2.061998 1.106384 1.770606 1.762361 0.000000 6 C 1.473372 2.547067 3.468109 2.727166 2.909271 7 H 2.140716 3.444056 4.224811 3.646846 3.915258 8 H 2.062049 2.987849 3.958013 3.292253 2.937587 9 H 2.148907 2.700946 3.696101 2.429216 3.100707 10 C 1.473648 2.546234 2.699981 3.445163 2.983174 11 H 2.149026 3.468434 3.696174 4.228148 3.954064 12 H 2.140674 2.726507 2.428319 3.647853 3.288394 13 H 2.062733 2.905190 3.096213 3.912274 2.928401 14 Cl 3.204000 3.609992 3.639341 3.512062 4.693873 6 7 8 9 10 6 C 0.000000 7 H 1.091345 0.000000 8 H 1.106373 1.762080 0.000000 9 H 1.090442 1.804629 1.771511 0.000000 10 C 2.546536 2.727117 2.904893 3.468763 0.000000 11 H 2.699779 2.428825 3.093416 3.696809 1.090487 12 H 3.443424 3.645172 3.911982 4.225988 1.091362 13 H 2.987698 3.294511 2.933407 3.957506 1.106428 14 Cl 3.609969 3.512589 4.693890 3.637466 3.620097 11 12 13 14 11 H 0.000000 12 H 1.804672 0.000000 13 H 1.771345 1.762536 0.000000 14 Cl 3.654074 3.521907 4.702736 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): 4.4462702 1.7032295 1.7029455 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 209.2052298901 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192153 -0.344733 0.117356 2 C 2 1.9255 1.100 -0.027929 -0.059823 1.553559 3 H 3 1.4430 1.100 1.010897 -0.109256 1.881675 4 H 4 1.4430 1.100 -0.498559 0.879963 1.847116 5 H 5 1.4430 1.100 -0.578250 -0.865822 2.074709 6 C 6 1.9255 1.100 -1.451961 0.014501 -0.556929 7 H 7 1.4430 1.100 -1.321219 0.155848 -1.631156 8 H 8 1.4430 1.100 -2.110180 -0.865926 -0.431804 9 H 9 1.4430 1.100 -1.953883 0.866791 -0.097864 10 C 10 1.9255 1.100 0.768616 -1.232038 -0.561797 11 H 11 1.4430 1.100 0.718149 -1.163188 -1.648938 12 H 12 1.4430 1.100 1.788064 -1.094569 -0.197244 13 H 13 1.4430 1.100 0.467104 -2.258528 -0.279679 14 Cl 14 1.9735 1.100 1.297604 2.341712 -0.793275 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= -0.000963 -0.000055 0.000130 Rot= 1.000000 -0.000050 -0.000179 -0.000172 Ang= -0.03 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= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1229. Iteration 1 A*A^-1 deviation from orthogonality is 1.63D-15 for 720 529. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1229. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1217 913. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020257687 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.004555827 0.008271303 -0.002835351 2 6 0.000016694 -0.000015056 0.000015650 3 1 0.000013790 -0.000007529 -0.000009451 4 1 0.000015927 0.000006439 -0.000006173 5 1 0.000000264 0.000002926 -0.000003222 6 6 0.000033795 -0.000000810 0.000011861 7 1 -0.000006898 0.000008001 0.000005596 8 1 -0.000010889 0.000018432 0.000010787 9 1 -0.000002165 0.000013589 0.000022672 10 6 -0.000002532 0.000046638 -0.000014522 11 1 -0.000021137 0.000000425 -0.000008522 12 1 -0.000006009 -0.000012944 -0.000000162 13 1 -0.000009692 -0.000002049 0.000013889 14 17 -0.004576975 -0.008329363 0.002796949 ------------------------------------------------------------------- Cartesian Forces: Max 0.008329363 RMS 0.002156754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009906976 RMS 0.001238432 Search for a local minimum. Step number 8 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 7 8 DE= -3.76D-07 DEPred=-1.84D-07 R= 2.04D+00 Trust test= 2.04D+00 RLast= 8.09D-02 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 1 0 Eigenvalues --- -0.00014 0.00015 0.00171 0.01710 0.03645 Eigenvalues --- 0.04590 0.05028 0.05112 0.05549 0.05642 Eigenvalues --- 0.05757 0.07369 0.15415 0.15881 0.15932 Eigenvalues --- 0.15968 0.16006 0.16022 0.16033 0.16189 Eigenvalues --- 0.16732 0.23767 0.23994 0.29533 0.29901 Eigenvalues --- 0.30329 0.33947 0.34034 0.34230 0.34278 Eigenvalues --- 0.34320 0.34351 0.34371 0.34372 0.35378 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Use linear search instead of GDIIS. RFO step: Lambda=-1.41443895D-04 EMin=-1.40183256D-04 I= 1 Eig= -1.40D-04 Dot1= -8.01D-06 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.01D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.19D-07. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.08370497 RMS(Int)= 0.00557582 Iteration 2 RMS(Cart)= 0.00570477 RMS(Int)= 0.00004524 Iteration 3 RMS(Cart)= 0.00002103 RMS(Int)= 0.00004214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004214 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 2.78427 -0.00000 0.00000 -0.00151 -0.00151 2.78276 R2 2.78427 -0.00003 0.00000 -0.00319 -0.00319 2.78108 R3 2.78479 -0.00004 0.00000 -0.00568 -0.00568 2.77911 R4 6.05468 -0.00991 0.00000 0.00000 0.00000 6.05468 R5 2.06081 0.00000 0.00000 -0.00146 -0.00146 2.05935 R6 2.06220 0.00000 0.00000 0.00212 0.00212 2.06432 R7 2.09076 0.00000 0.00000 -0.00058 -0.00058 2.09018 R8 2.06234 0.00000 0.00000 0.00054 0.00054 2.06288 R9 2.09074 -0.00000 0.00000 0.00032 0.00032 2.09106 R10 2.06064 0.00001 0.00000 0.00056 0.00056 2.06120 R11 2.06072 0.00000 0.00000 -0.00057 -0.00057 2.06015 R12 2.06237 0.00000 0.00000 0.00122 0.00122 2.06359 R13 2.09085 0.00000 0.00000 0.00155 0.00155 2.09240 A1 2.08778 -0.00001 0.00000 -0.00408 -0.00418 2.08360 A2 2.08633 -0.00002 0.00000 0.00324 0.00316 2.08949 A3 1.63392 0.00002 0.00000 -0.01675 -0.01674 1.61719 A4 2.08674 0.00003 0.00000 0.00567 0.00560 2.09234 A5 1.63391 0.00001 0.00000 0.01105 0.01105 1.64496 A6 1.64158 -0.00003 0.00000 -0.01575 -0.01573 1.62585 A7 1.97219 -0.00000 0.00000 0.01087 0.01083 1.98301 A8 1.96133 -0.00001 0.00000 -0.01325 -0.01326 1.94807 A9 1.83676 -0.00001 0.00000 0.00351 0.00339 1.84015 A10 1.94864 0.00001 0.00000 0.00072 0.00075 1.94940 A11 1.87452 0.00001 0.00000 0.01454 0.01440 1.88891 A12 1.86100 0.00001 0.00000 -0.01651 -0.01659 1.84441 A13 1.96017 0.00000 0.00000 -0.00075 -0.00075 1.95942 A14 1.83684 0.00001 0.00000 -0.00050 -0.00050 1.83634 A15 1.97303 -0.00001 0.00000 0.00415 0.00414 1.97717 A16 1.86049 -0.00000 0.00000 -0.00514 -0.00515 1.85534 A17 1.94797 0.00000 0.00000 0.00148 0.00147 1.94945 A18 1.87604 -0.00001 0.00000 0.00003 0.00003 1.87607 A19 1.97280 -0.00001 0.00000 0.00890 0.00890 1.98170 A20 1.95975 -0.00001 0.00000 -0.00837 -0.00840 1.95135 A21 1.83738 -0.00001 0.00000 -0.00327 -0.00332 1.83406 A22 1.94796 0.00001 0.00000 0.00409 0.00410 1.95206 A23 1.87566 0.00001 0.00000 0.00813 0.00811 1.88377 A24 1.86110 -0.00000 0.00000 -0.01037 -0.01045 1.85065 D1 -2.86658 -0.00000 0.00000 -0.14653 -0.14652 -3.01310 D2 -0.64208 -0.00000 0.00000 -0.14763 -0.14770 -0.78977 D3 1.37640 -0.00001 0.00000 -0.17186 -0.17192 1.20448 D4 0.50140 -0.00001 0.00000 -0.17143 -0.17137 0.33003 D5 2.72590 -0.00002 0.00000 -0.17253 -0.17255 2.55336 D6 -1.53881 -0.00002 0.00000 -0.19676 -0.19677 -1.73558 D7 -1.18694 0.00002 0.00000 -0.14395 -0.14388 -1.33082 D8 1.03757 0.00002 0.00000 -0.14505 -0.14505 0.89251 D9 3.05604 0.00001 0.00000 -0.16928 -0.16927 2.88677 D10 2.71890 0.00000 0.00000 -0.05595 -0.05595 2.66295 D11 -1.54695 0.00001 0.00000 -0.06273 -0.06273 -1.60968 D12 0.49558 0.00000 0.00000 -0.06083 -0.06083 0.43474 D13 -0.64914 0.00001 0.00000 -0.03136 -0.03138 -0.68051 D14 1.36820 0.00001 0.00000 -0.03815 -0.03816 1.33004 D15 -2.87246 0.00001 0.00000 -0.03624 -0.03626 -2.90872 D16 1.03924 -0.00002 0.00000 -0.04245 -0.04243 0.99681 D17 3.05658 -0.00002 0.00000 -0.04924 -0.04922 3.00736 D18 -1.18408 -0.00002 0.00000 -0.04734 -0.04732 -1.23139 D19 -2.87242 0.00000 0.00000 -0.08287 -0.08282 -2.95525 D20 -0.64968 0.00000 0.00000 -0.07687 -0.07687 -0.72654 D21 1.36848 -0.00000 0.00000 -0.09531 -0.09526 1.27322 D22 0.49542 -0.00000 0.00000 -0.10648 -0.10652 0.38890 D23 2.71816 -0.00000 0.00000 -0.10048 -0.10056 2.61760 D24 -1.54686 -0.00001 0.00000 -0.11892 -0.11896 -1.66582 D25 -1.18852 -0.00000 0.00000 -0.11092 -0.11090 -1.29941 D26 1.03422 0.00000 0.00000 -0.10493 -0.10494 0.92929 D27 3.05239 -0.00001 0.00000 -0.12337 -0.12333 2.92905 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.275400 0.001800 NO RMS Displacement 0.083648 0.001200 NO Predicted change in Energy=-3.328092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196146 -0.357688 0.114630 2 6 0 -0.026235 -0.068789 1.548553 3 1 0 0.983092 -0.254991 1.914841 4 1 0 -0.367440 0.938179 1.799375 5 1 0 -0.716444 -0.757094 2.071288 6 6 0 -1.459259 0.001727 -0.549612 7 1 0 -1.325420 0.196012 -1.615442 8 1 0 -2.093546 -0.901973 -0.475844 9 1 0 -1.990062 0.816081 -0.054854 10 6 0 0.775228 -1.219599 -0.575539 11 1 0 0.664108 -1.219425 -1.660048 12 1 0 1.800747 -0.998870 -0.272119 13 1 0 0.562082 -2.243223 -0.211172 14 17 0 1.305594 2.334586 -0.758327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472572 0.000000 3 H 2.154509 1.089761 0.000000 4 H 2.132365 1.092391 1.805804 0.000000 5 H 2.063673 1.106076 1.779046 1.752053 0.000000 6 C 1.471683 2.541816 3.479154 2.754405 2.827844 7 H 2.138923 3.430579 4.242114 3.623467 3.856325 8 H 2.060347 3.011005 3.949641 3.397384 2.899186 9 H 2.150487 2.685243 3.723781 2.466977 2.935551 10 C 1.470643 2.545284 2.678744 3.406158 3.073221 11 H 2.152233 3.477881 3.716412 4.205586 4.005314 12 H 2.132667 2.741853 2.450450 3.569913 3.447646 13 H 2.058227 2.858480 2.941130 3.876549 3.008793 14 Cl 3.204000 3.587712 3.735739 3.360184 4.653369 6 7 8 9 10 6 C 0.000000 7 H 1.091629 0.000000 8 H 1.106542 1.759055 0.000000 9 H 1.090738 1.806010 1.771906 0.000000 10 C 2.546613 2.738261 2.888025 3.473029 0.000000 11 H 2.689418 2.442064 3.017908 3.710061 1.090187 12 H 3.421379 3.606270 3.900821 4.208502 1.092005 13 H 3.039763 3.388879 2.986864 3.987131 1.107249 14 Cl 3.623562 3.497196 4.702049 3.696226 3.598184 11 12 13 14 11 H 0.000000 12 H 1.807468 0.000000 13 H 1.777023 1.756821 0.000000 14 Cl 3.722311 3.404923 4.669959 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): 4.4518331 1.7120067 1.7101577 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 209.5051516025 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.196146 -0.357688 0.114630 2 C 2 1.9255 1.100 -0.026235 -0.068789 1.548553 3 H 3 1.4430 1.100 0.983092 -0.254991 1.914841 4 H 4 1.4430 1.100 -0.367440 0.938179 1.799375 5 H 5 1.4430 1.100 -0.716444 -0.757094 2.071288 6 C 6 1.9255 1.100 -1.459259 0.001727 -0.549612 7 H 7 1.4430 1.100 -1.325420 0.196012 -1.615442 8 H 8 1.4430 1.100 -2.093546 -0.901973 -0.475844 9 H 9 1.4430 1.100 -1.990062 0.816081 -0.054854 10 C 10 1.9255 1.100 0.775228 -1.219599 -0.575539 11 H 11 1.4430 1.100 0.664108 -1.219425 -1.660048 12 H 12 1.4430 1.100 1.800747 -0.998870 -0.272119 13 H 13 1.4430 1.100 0.562082 -2.243223 -0.211172 14 Cl 14 1.9735 1.100 1.305594 2.334586 -0.758327 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.002398 -0.010403 0.009685 Rot= 0.999992 -0.003802 0.001308 0.000529 Ang= -0.46 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= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1227. Iteration 1 A*A^-1 deviation from orthogonality is 1.36D-15 for 273 92. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1227. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1201 356. Error on total polarization charges = 0.00960 SCF Done: E(RB3LYP) = -618.020184468 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.005690358 0.010723421 -0.002975389 2 6 -0.001448856 -0.001783136 0.001066096 3 1 0.000277068 0.000475260 -0.000297166 4 1 0.000325415 0.000245202 -0.000387324 5 1 0.000310476 0.000055212 0.000266502 6 6 -0.001302721 -0.000469996 0.000117140 7 1 0.000297844 0.000139807 0.000067276 8 1 0.000121988 -0.000002620 -0.000207045 9 1 0.000277285 0.000001152 -0.000054667 10 6 -0.000598314 -0.002235449 0.000361296 11 1 0.000144774 0.000293751 0.000069809 12 1 -0.000007024 0.000132323 -0.000097615 13 1 0.000324905 0.000135063 -0.000265075 14 17 -0.004413199 -0.007709991 0.002336162 ------------------------------------------------------------------- Cartesian Forces: Max 0.010723421 RMS 0.002468355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009183532 RMS 0.001181717 Search for a local minimum. Step number 9 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 3 4 5 6 7 9 8 ITU= 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00127 0.00171 0.02160 0.04043 Eigenvalues --- 0.04686 0.05075 0.05405 0.05636 0.05672 Eigenvalues --- 0.06016 0.07456 0.15663 0.15880 0.15952 Eigenvalues --- 0.15987 0.16028 0.16065 0.16165 0.16258 Eigenvalues --- 0.17226 0.24023 0.24268 0.29841 0.29867 Eigenvalues --- 0.31104 0.33945 0.34046 0.34259 0.34279 Eigenvalues --- 0.34325 0.34352 0.34372 0.34391 0.35405 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.24903267D-06 EMin= 1.53656200D-05 Quartic linear search produced a step of -0.93512. Iteration 1 RMS(Cart)= 0.04446064 RMS(Int)= 0.00134705 Iteration 2 RMS(Cart)= 0.00136578 RMS(Int)= 0.00003295 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003294 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 2.78276 0.00037 0.00141 -0.00156 -0.00015 2.78261 R2 2.78108 0.00047 0.00298 -0.00097 0.00202 2.78310 R3 2.77911 0.00087 0.00531 -0.00019 0.00512 2.78423 R4 6.05468 -0.00918 -0.00000 0.00000 0.00000 6.05468 R5 2.05935 0.00007 0.00137 -0.00054 0.00083 2.06018 R6 2.06432 0.00003 -0.00199 0.00110 -0.00089 2.06343 R7 2.09018 -0.00009 0.00055 0.00005 0.00059 2.09077 R8 2.06288 -0.00000 -0.00050 0.00173 0.00122 2.06410 R9 2.09106 -0.00008 -0.00030 -0.00058 -0.00088 2.09018 R10 2.06120 -0.00016 -0.00052 -0.00101 -0.00153 2.05966 R11 2.06015 -0.00008 0.00053 -0.00069 -0.00016 2.05999 R12 2.06359 0.00000 -0.00114 0.00162 0.00048 2.06408 R13 2.09240 -0.00029 -0.00145 -0.00101 -0.00246 2.08993 A1 2.08360 0.00025 0.00391 0.00168 0.00564 2.08924 A2 2.08949 -0.00014 -0.00295 -0.00030 -0.00321 2.08628 A3 1.61719 0.00022 0.01565 -0.00146 0.01422 1.63140 A4 2.09234 -0.00017 -0.00523 -0.00005 -0.00524 2.08709 A5 1.64496 -0.00018 -0.01033 -0.01018 -0.02050 1.62445 A6 1.62585 0.00023 0.01471 0.00506 0.01974 1.64559 A7 1.98301 -0.00037 -0.01013 0.00612 -0.00397 1.97904 A8 1.94807 -0.00054 0.01240 -0.00898 0.00342 1.95149 A9 1.84015 0.00077 -0.00317 0.00160 -0.00148 1.83868 A10 1.94940 0.00009 -0.00071 -0.00012 -0.00086 1.94854 A11 1.88891 -0.00000 -0.01346 0.00889 -0.00446 1.88446 A12 1.84441 0.00016 0.01552 -0.00772 0.00787 1.85227 A13 1.95942 -0.00041 0.00070 -0.01194 -0.01125 1.94817 A14 1.83634 0.00015 0.00047 0.00287 0.00330 1.83964 A15 1.97717 -0.00014 -0.00387 0.00805 0.00415 1.98132 A16 1.85534 0.00010 0.00482 -0.01050 -0.00570 1.84964 A17 1.94945 0.00017 -0.00138 -0.00122 -0.00260 1.94685 A18 1.87607 0.00018 -0.00003 0.01305 0.01296 1.88903 A19 1.98170 -0.00022 -0.00832 0.00685 -0.00148 1.98022 A20 1.95135 -0.00017 0.00785 -0.01060 -0.00273 1.94862 A21 1.83406 0.00066 0.00310 0.00289 0.00604 1.84010 A22 1.95206 -0.00003 -0.00384 -0.00076 -0.00462 1.94744 A23 1.88377 -0.00006 -0.00758 0.01112 0.00355 1.88732 A24 1.85065 -0.00013 0.00977 -0.00946 0.00039 1.85104 D1 -3.01310 0.00029 0.13701 -0.07969 0.05729 -2.95581 D2 -0.78977 -0.00035 0.13811 -0.08243 0.05572 -0.73405 D3 1.20448 0.00000 0.16076 -0.09495 0.06583 1.27031 D4 0.33003 0.00062 0.16025 -0.08711 0.07310 0.40312 D5 2.55336 -0.00002 0.16135 -0.08984 0.07152 2.62488 D6 -1.73558 0.00033 0.18400 -0.10237 0.08164 -1.65394 D7 -1.33082 0.00024 0.13454 -0.09208 0.04243 -1.28839 D8 0.89251 -0.00040 0.13564 -0.09482 0.04085 0.93337 D9 2.88677 -0.00005 0.15829 -0.10734 0.05097 2.93773 D10 2.66295 0.00003 0.05232 -0.13002 -0.07772 2.58523 D11 -1.60968 0.00003 0.05866 -0.14672 -0.08808 -1.69777 D12 0.43474 0.00026 0.05689 -0.12492 -0.06803 0.36672 D13 -0.68051 -0.00030 0.02934 -0.12262 -0.09329 -0.77380 D14 1.33004 -0.00030 0.03569 -0.13932 -0.10366 1.22638 D15 -2.90872 -0.00007 0.03391 -0.11752 -0.08360 -2.99232 D16 0.99681 -0.00016 0.03968 -0.12272 -0.08302 0.91379 D17 3.00736 -0.00016 0.04603 -0.13942 -0.09338 2.91398 D18 -1.23139 0.00008 0.04425 -0.11761 -0.07333 -1.30472 D19 -2.95525 0.00000 0.07745 -0.09737 -0.01995 -2.97519 D20 -0.72654 -0.00036 0.07188 -0.10176 -0.02986 -0.75641 D21 1.27322 -0.00022 0.08908 -0.11637 -0.02731 1.24590 D22 0.38890 0.00029 0.09961 -0.10503 -0.00543 0.38347 D23 2.61760 -0.00008 0.09404 -0.10942 -0.01534 2.60226 D24 -1.66582 0.00006 0.11124 -0.12402 -0.01280 -1.67862 D25 -1.29941 0.00038 0.10370 -0.09618 0.00752 -1.29189 D26 0.92929 0.00002 0.09813 -0.10056 -0.00239 0.92689 D27 2.92905 0.00015 0.11533 -0.11517 0.00015 2.92920 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.165000 0.001800 NO RMS Displacement 0.044527 0.001200 NO Predicted change in Energy=-1.418435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195094 -0.350751 0.120158 2 6 0 -0.022221 -0.063780 1.554035 3 1 0 1.000437 -0.206549 1.903777 4 1 0 -0.404235 0.924223 1.819005 5 1 0 -0.667425 -0.793587 2.078619 6 6 0 -1.452918 0.017850 -0.551412 7 1 0 -1.287747 0.282389 -1.598220 8 1 0 -2.061312 -0.905796 -0.563158 9 1 0 -2.015679 0.790251 -0.027352 10 6 0 0.760758 -1.239783 -0.563018 11 1 0 0.641362 -1.254738 -1.646458 12 1 0 1.791395 -1.020446 -0.275418 13 1 0 0.545290 -2.254255 -0.178914 14 17 0 1.283689 2.339905 -0.795914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472494 0.000000 3 H 2.152065 1.090198 0.000000 4 H 2.134334 1.091922 1.805252 0.000000 5 H 2.062709 1.106389 1.776780 1.757140 0.000000 6 C 1.472751 2.546854 3.478112 2.745930 2.862253 7 H 2.132506 3.414396 4.211749 3.587475 3.880937 8 H 2.063435 3.057676 3.993622 3.430681 2.989062 9 H 2.153642 2.684032 3.717503 2.454331 2.959974 10 C 1.473351 2.545182 2.685162 3.422597 3.035959 11 H 2.153552 3.478775 3.719113 4.224995 3.975146 12 H 2.133333 2.747964 2.457016 3.604044 3.411561 13 H 2.064205 2.850151 2.955986 3.872467 2.949692 14 Cl 3.204000 3.606295 3.721961 3.419217 4.678521 6 7 8 9 10 6 C 0.000000 7 H 1.092277 0.000000 8 H 1.106075 1.755431 0.000000 9 H 1.089928 1.804282 1.779253 0.000000 10 C 2.546004 2.754093 2.841764 3.480888 0.000000 11 H 2.684141 2.467093 2.932532 3.723352 1.090101 12 H 3.417572 3.595595 3.865138 4.223029 1.092262 13 H 3.048615 3.436426 2.959791 3.981275 1.105945 14 Cl 3.597324 3.389595 4.666667 3.725312 3.625171 11 12 13 14 11 H 0.000000 12 H 1.804777 0.000000 13 H 1.778188 1.756239 0.000000 14 Cl 3.749329 3.438116 4.693850 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): 4.4479936 1.7069021 1.7062570 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 209.3480859709 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.195094 -0.350751 0.120158 2 C 2 1.9255 1.100 -0.022221 -0.063780 1.554035 3 H 3 1.4430 1.100 1.000437 -0.206549 1.903777 4 H 4 1.4430 1.100 -0.404235 0.924223 1.819005 5 H 5 1.4430 1.100 -0.667425 -0.793587 2.078619 6 C 6 1.9255 1.100 -1.452918 0.017850 -0.551412 7 H 7 1.4430 1.100 -1.287747 0.282389 -1.598220 8 H 8 1.4430 1.100 -2.061312 -0.905796 -0.563158 9 H 9 1.4430 1.100 -2.015679 0.790251 -0.027352 10 C 10 1.9255 1.100 0.760758 -1.239783 -0.563018 11 H 11 1.4430 1.100 0.641362 -1.254738 -1.646458 12 H 12 1.4430 1.100 1.791395 -1.020446 -0.275418 13 H 13 1.4430 1.100 0.545290 -2.254255 -0.178914 14 Cl 14 1.9735 1.100 1.283689 2.339905 -0.795914 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.72D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.007258 -0.004587 0.001282 Rot= 0.999999 0.000002 -0.001350 -0.000730 Ang= 0.18 deg. B after Tr= -0.009740 0.005735 -0.008482 Rot= 0.999988 0.003804 -0.002644 -0.001264 Ang= 0.55 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 5.11D-15 for 512. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 721 489. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1165 764. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -618.020260147 A.U. after 10 cycles NFock= 10 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 0.004549079 0.008288150 -0.003038266 2 6 -0.000204345 -0.000388067 0.000246230 3 1 0.000078011 0.000116545 -0.000093919 4 1 0.000026817 0.000154663 -0.000096312 5 1 0.000051394 0.000135740 -0.000016012 6 6 -0.000303685 -0.000792816 0.000143261 7 1 0.000153934 0.000053309 -0.000007391 8 1 -0.000043499 0.000150701 -0.000011678 9 1 0.000147925 0.000167901 0.000058426 10 6 -0.000192345 -0.000166142 0.000271022 11 1 -0.000060324 0.000145763 -0.000070018 12 1 0.000036534 0.000055829 0.000000663 13 1 0.000008960 -0.000003469 -0.000063355 14 17 -0.004248456 -0.007918108 0.002677351 ------------------------------------------------------------------- Cartesian Forces: Max 0.008288150 RMS 0.002115092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009375815 RMS 0.001176362 Search for a local minimum. Step number 10 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 9 10 DE= -7.57D-05 DEPred=-1.42D-05 R= 5.34D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6733D-01 Trust test= 5.34D+00 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- 0.00002 0.00145 0.00174 0.02131 0.04114 Eigenvalues --- 0.04637 0.05103 0.05206 0.05576 0.05710 Eigenvalues --- 0.05992 0.07522 0.15515 0.15887 0.15931 Eigenvalues --- 0.15979 0.16024 0.16046 0.16139 0.16246 Eigenvalues --- 0.16942 0.23946 0.24180 0.29821 0.29881 Eigenvalues --- 0.31284 0.33952 0.34050 0.34278 0.34280 Eigenvalues --- 0.34323 0.34352 0.34372 0.34386 0.35414 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 1.63D-05 Eigenvector: D11 D6 D24 D9 D27 1 0.22324 0.22209 0.21749 0.21747 0.20762 D17 D14 D3 D10 D21 1 0.20660 0.20249 0.20120 0.19795 0.19685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 RFO step: Lambda=-4.46086263D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83113 0.16887 Iteration 1 RMS(Cart)= 0.07014858 RMS(Int)= 0.00336442 Iteration 2 RMS(Cart)= 0.00343004 RMS(Int)= 0.00001821 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00001768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001768 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 2.78261 0.00003 0.00002 0.00138 0.00140 2.78401 R2 2.78310 -0.00015 -0.00034 0.00131 0.00097 2.78407 R3 2.78423 -0.00021 -0.00086 0.00147 0.00061 2.78483 R4 6.05468 -0.00938 0.00000 0.00000 -0.00000 6.05468 R5 2.06018 0.00002 -0.00014 0.00078 0.00064 2.06082 R6 2.06343 0.00010 0.00015 -0.00080 -0.00065 2.06279 R7 2.09077 -0.00011 -0.00010 -0.00028 -0.00038 2.09039 R8 2.06410 0.00005 -0.00021 -0.00096 -0.00116 2.06294 R9 2.09018 -0.00010 0.00015 -0.00029 -0.00014 2.09004 R10 2.05966 0.00007 0.00026 0.00065 0.00091 2.06057 R11 2.05999 0.00008 0.00003 0.00087 0.00089 2.06089 R12 2.06408 0.00006 -0.00008 -0.00119 -0.00127 2.06280 R13 2.08993 -0.00003 0.00042 -0.00017 0.00024 2.09018 A1 2.08924 -0.00008 -0.00095 -0.00038 -0.00134 2.08790 A2 2.08628 0.00017 0.00054 0.00024 0.00077 2.08705 A3 1.63140 -0.00005 -0.00240 0.00625 0.00385 1.63525 A4 2.08709 -0.00010 0.00089 -0.00227 -0.00139 2.08570 A5 1.62445 0.00014 0.00346 0.00618 0.00964 1.63410 A6 1.64559 -0.00007 -0.00333 -0.00129 -0.00462 1.64097 A7 1.97904 -0.00008 0.00067 -0.00719 -0.00652 1.97252 A8 1.95149 -0.00016 -0.00058 0.00685 0.00626 1.95775 A9 1.83868 0.00012 0.00025 -0.00004 0.00018 1.83886 A10 1.94854 0.00005 0.00014 -0.00114 -0.00099 1.94755 A11 1.88446 0.00006 0.00075 -0.00725 -0.00652 1.87794 A12 1.85227 0.00004 -0.00133 0.00942 0.00806 1.86034 A13 1.94817 -0.00021 0.00190 0.00537 0.00726 1.95543 A14 1.83964 0.00027 -0.00056 0.00082 0.00023 1.83987 A15 1.98132 -0.00021 -0.00070 -0.00733 -0.00804 1.97328 A16 1.84964 0.00003 0.00096 0.00851 0.00944 1.85908 A17 1.94685 0.00012 0.00044 -0.00040 0.00005 1.94690 A18 1.88903 0.00003 -0.00219 -0.00619 -0.00841 1.88062 A19 1.98022 -0.00022 0.00025 -0.00853 -0.00828 1.97193 A20 1.94862 -0.00004 0.00046 0.00846 0.00892 1.95753 A21 1.84010 0.00016 -0.00102 0.00091 -0.00016 1.83994 A22 1.94744 0.00007 0.00078 -0.00141 -0.00061 1.94683 A23 1.88732 0.00004 -0.00060 -0.00862 -0.00927 1.87805 A24 1.85104 0.00001 -0.00007 0.00997 0.00985 1.86089 D1 -2.95581 0.00003 -0.00967 0.08161 0.07195 -2.88387 D2 -0.73405 -0.00010 -0.00941 0.07987 0.07045 -0.66360 D3 1.27031 -0.00007 -0.01112 0.09432 0.08321 1.35352 D4 0.40312 0.00006 -0.01234 0.09448 0.08215 0.48527 D5 2.62488 -0.00008 -0.01208 0.09274 0.08065 2.70553 D6 -1.65394 -0.00004 -0.01379 0.10720 0.09342 -1.56053 D7 -1.28839 0.00015 -0.00716 0.09233 0.08517 -1.20322 D8 0.93337 0.00002 -0.00690 0.09059 0.08368 1.01704 D9 2.93773 0.00005 -0.00861 0.10505 0.09644 3.03417 D10 2.58523 -0.00007 0.01312 0.09003 0.10314 2.68837 D11 -1.69777 0.00002 0.01487 0.10314 0.11801 -1.57975 D12 0.36672 0.00012 0.01149 0.09210 0.10360 0.47032 D13 -0.77380 -0.00006 0.01575 0.07747 0.09322 -0.68059 D14 1.22638 0.00003 0.01750 0.09057 0.10809 1.33447 D15 -2.99232 0.00012 0.01412 0.07954 0.09368 -2.89864 D16 0.91379 -0.00008 0.01402 0.07927 0.09327 1.00706 D17 2.91398 0.00001 0.01577 0.09238 0.10814 3.02212 D18 -1.30472 0.00011 0.01238 0.08134 0.09373 -1.21100 D19 -2.97519 0.00009 0.00337 0.08821 0.09160 -2.88360 D20 -0.75641 -0.00002 0.00504 0.08638 0.09140 -0.66501 D21 1.24590 0.00006 0.00461 0.10278 0.10739 1.35329 D22 0.38347 0.00011 0.00092 0.10083 0.10178 0.48525 D23 2.60226 -0.00000 0.00259 0.09900 0.10158 2.70384 D24 -1.67862 0.00008 0.00216 0.11540 0.11757 -1.56104 D25 -1.29189 0.00001 -0.00127 0.09473 0.09348 -1.19842 D26 0.92689 -0.00010 0.00040 0.09290 0.09328 1.02018 D27 2.92920 -0.00002 -0.00003 0.10930 0.10927 3.03848 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.194954 0.001800 NO RMS Displacement 0.070130 0.001200 NO Predicted change in Energy=-3.816720D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192477 -0.345332 0.118869 2 6 0 -0.026939 -0.059759 1.554652 3 1 0 1.010102 -0.125162 1.885623 4 1 0 -0.480518 0.891083 1.840505 5 1 0 -0.595632 -0.851024 2.078235 6 6 0 -1.453066 0.012739 -0.554340 7 1 0 -1.312565 0.182553 -1.623520 8 1 0 -2.100391 -0.879063 -0.459993 9 1 0 -1.967911 0.848905 -0.080263 10 6 0 0.766781 -1.233365 -0.561520 11 1 0 0.706492 -1.172165 -1.648706 12 1 0 1.788560 -1.083981 -0.207657 13 1 0 0.477043 -2.259570 -0.267654 14 17 0 1.296821 2.339074 -0.798503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473237 0.000000 3 H 2.148508 1.090538 0.000000 4 H 2.139093 1.091579 1.804643 0.000000 5 H 2.063340 1.106188 1.772669 1.762016 0.000000 6 C 1.473265 2.546947 3.469817 2.729948 2.900298 7 H 2.137565 3.436907 4.219427 3.632326 3.909638 8 H 2.063998 3.004872 3.968053 3.324108 2.950879 9 H 2.148959 2.695550 3.698929 2.429705 3.071159 10 C 1.473671 2.546670 2.697374 3.440749 2.995106 11 H 2.148516 3.469420 3.698632 4.223811 3.960903 12 H 2.139329 2.729616 2.430464 3.639308 3.311185 13 H 2.064452 2.900684 3.078384 3.909970 2.939019 14 Cl 3.204000 3.611659 3.655024 3.495708 4.694009 6 7 8 9 10 6 C 0.000000 7 H 1.091661 0.000000 8 H 1.106003 1.761106 0.000000 9 H 1.090407 1.804202 1.774153 0.000000 10 C 2.545691 2.730631 2.890764 3.470734 0.000000 11 H 2.695427 2.431561 3.062278 3.700969 1.090574 12 H 3.439639 3.636723 3.902513 4.226506 1.091589 13 H 2.995145 3.317384 2.930181 3.959233 1.106075 14 Cl 3.610170 3.484270 4.691700 3.659911 3.619312 11 12 13 14 11 H 0.000000 12 H 1.804236 0.000000 13 H 1.772682 1.762295 0.000000 14 Cl 3.660619 3.508306 4.701208 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): 4.4471754 1.7033631 1.7029072 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 209.2206338633 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192477 -0.345332 0.118869 2 C 2 1.9255 1.100 -0.026939 -0.059759 1.554652 3 H 3 1.4430 1.100 1.010102 -0.125162 1.885623 4 H 4 1.4430 1.100 -0.480518 0.891083 1.840505 5 H 5 1.4430 1.100 -0.595632 -0.851024 2.078235 6 C 6 1.9255 1.100 -1.453066 0.012739 -0.554340 7 H 7 1.4430 1.100 -1.312565 0.182553 -1.623520 8 H 8 1.4430 1.100 -2.100391 -0.879063 -0.459993 9 H 9 1.4430 1.100 -1.967911 0.848905 -0.080263 10 C 10 1.9255 1.100 0.766781 -1.233365 -0.561520 11 H 11 1.4430 1.100 0.706492 -1.172165 -1.648706 12 H 12 1.4430 1.100 1.788560 -1.083981 -0.207657 13 H 13 1.4430 1.100 0.477043 -2.259570 -0.267654 14 Cl 14 1.9735 1.100 1.296821 2.339074 -0.798503 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006520 0.002762 -0.001762 Rot= 0.999999 0.000572 0.000858 0.000816 Ang= 0.15 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= 4523952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1203. Iteration 1 A*A^-1 deviation from orthogonality is 1.21D-15 for 1081 958. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1203. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 702 495. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.020256145 A.U. after 9 cycles NFock= 9 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 0.004251283 0.007499779 -0.002605821 2 6 0.000326943 0.000492285 -0.000128348 3 1 -0.000058503 -0.000099661 0.000075901 4 1 -0.000003736 -0.000118915 0.000091977 5 1 -0.000032084 -0.000030162 -0.000036851 6 6 0.000274003 0.000521992 -0.000165920 7 1 -0.000180073 -0.000038370 0.000015518 8 1 -0.000011722 -0.000030656 0.000072092 9 1 -0.000148041 -0.000092623 -0.000020373 10 6 0.000326167 0.000538964 -0.000273379 11 1 -0.000010419 -0.000171180 0.000036225 12 1 -0.000057000 -0.000114651 0.000005634 13 1 -0.000100233 -0.000041642 0.000108530 14 17 -0.004576585 -0.008315158 0.002824816 ------------------------------------------------------------------- Cartesian Forces: Max 0.008315158 RMS 0.002073509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009902803 RMS 0.001241174 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= 4.00D-06 DEPred=-3.82D-05 R=-1.05D-01 Trust test=-1.05D-01 RLast= 4.99D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 0 0 0 0 0 0 1 0 Eigenvalues --- -0.01132 0.00000 0.00135 0.00223 0.02174 Eigenvalues --- 0.04080 0.04964 0.05158 0.05504 0.05602 Eigenvalues --- 0.05828 0.07253 0.13045 0.15713 0.15859 Eigenvalues --- 0.15926 0.15960 0.16041 0.16108 0.16143 Eigenvalues --- 0.16513 0.23282 0.23835 0.28725 0.29965 Eigenvalues --- 0.30476 0.33914 0.34046 0.34252 0.34257 Eigenvalues --- 0.34282 0.34360 0.34371 0.34447 0.35028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 2 is 3.80D-08 Eigenvector: D3 D14 D17 D9 D11 1 0.24485 0.24366 0.23945 0.23454 0.23167 D6 D13 D2 D16 D8 1 0.23125 0.22670 0.22501 0.22249 0.21471 Use linear search instead of GDIIS. RFO step: Lambda=-1.13246610D-02 EMin=-1.13238593D-02 I= 1 Eig= -1.13D-02 Dot1= -5.73D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 5.73D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.17D-05. Quartic linear search produced a step of -0.66213. Iteration 1 RMS(Cart)= 0.10377050 RMS(Int)= 0.00695155 Iteration 2 RMS(Cart)= 0.00844650 RMS(Int)= 0.00178758 Iteration 3 RMS(Cart)= 0.00003271 RMS(Int)= 0.00178728 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00178728 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 2.78401 0.00007 -0.00093 -0.04628 -0.04721 2.73680 R2 2.78407 0.00019 -0.00064 -0.05666 -0.05731 2.72676 R3 2.78483 0.00004 -0.00040 -0.03237 -0.03277 2.75206 R4 6.05468 -0.00990 0.00000 0.00000 0.00000 6.05468 R5 2.06082 -0.00004 -0.00043 0.00987 0.00944 2.07026 R6 2.06279 -0.00007 0.00043 0.01003 0.01046 2.07325 R7 2.09039 0.00003 0.00025 -0.00359 -0.00334 2.08705 R8 2.06294 -0.00004 0.00077 0.00866 0.00943 2.07237 R9 2.09004 0.00004 0.00009 -0.00318 -0.00309 2.08696 R10 2.06057 -0.00002 -0.00060 0.00555 0.00495 2.06552 R11 2.06089 -0.00005 -0.00059 0.00595 0.00536 2.06625 R12 2.06280 -0.00005 0.00084 0.00827 0.00911 2.07192 R13 2.09018 0.00009 -0.00016 -0.00877 -0.00893 2.08125 A1 2.08790 -0.00001 0.00089 0.02161 0.01458 2.10248 A2 2.08705 -0.00011 -0.00051 0.01550 0.00699 2.09405 A3 1.63525 -0.00001 -0.00255 -0.00049 -0.00203 1.63322 A4 2.08570 0.00014 0.00092 0.00798 0.00095 2.08665 A5 1.63410 -0.00001 -0.00639 -0.03173 -0.03791 1.59618 A6 1.64097 -0.00004 0.00306 -0.16654 -0.16343 1.47753 A7 1.97252 0.00011 0.00432 -0.03308 -0.02967 1.94285 A8 1.95775 0.00015 -0.00415 -0.03915 -0.04414 1.91361 A9 1.83886 -0.00016 -0.00012 0.03020 0.03048 1.86934 A10 1.94755 -0.00006 0.00065 -0.00038 -0.00166 1.94590 A11 1.87794 -0.00003 0.00432 0.01085 0.01547 1.89341 A12 1.86034 -0.00004 -0.00534 0.04093 0.03611 1.89645 A13 1.95543 0.00022 -0.00481 -0.04527 -0.05050 1.90494 A14 1.83987 -0.00016 -0.00015 0.01430 0.01406 1.85393 A15 1.97328 0.00017 0.00532 -0.01632 -0.01136 1.96192 A16 1.85908 -0.00005 -0.00625 -0.00652 -0.01293 1.84615 A17 1.94690 -0.00013 -0.00004 0.02564 0.02500 1.97190 A18 1.88062 -0.00008 0.00557 0.03163 0.03716 1.91778 A19 1.97193 0.00020 0.00549 -0.03489 -0.02978 1.94215 A20 1.95753 0.00006 -0.00590 -0.01448 -0.02073 1.93680 A21 1.83994 -0.00023 0.00011 0.03813 0.03850 1.87844 A22 1.94683 -0.00005 0.00041 0.00298 0.00254 1.94937 A23 1.87805 -0.00001 0.00614 0.02687 0.03323 1.91128 A24 1.86089 0.00001 -0.00652 -0.01304 -0.01927 1.84162 D1 -2.88387 -0.00005 -0.04764 0.15115 0.10341 -2.78045 D2 -0.66360 0.00010 -0.04665 0.09003 0.04453 -0.61907 D3 1.35352 0.00003 -0.05510 0.13679 0.08212 1.43564 D4 0.48527 -0.00013 -0.05439 -0.07410 -0.12954 0.35573 D5 2.70553 0.00001 -0.05340 -0.13521 -0.18843 2.51711 D6 -1.56053 -0.00006 -0.06185 -0.08846 -0.15083 -1.71136 D7 -1.20322 -0.00006 -0.05640 0.11690 0.05988 -1.14334 D8 1.01704 0.00008 -0.05540 0.05578 0.00100 1.01804 D9 3.03417 0.00001 -0.06385 0.10254 0.03859 3.07276 D10 2.68837 0.00004 -0.06829 -0.12765 -0.19599 2.49239 D11 -1.57975 -0.00001 -0.07814 -0.14966 -0.22792 -1.80767 D12 0.47032 -0.00011 -0.06860 -0.11115 -0.18005 0.29027 D13 -0.68059 0.00009 -0.06172 0.09841 0.03677 -0.64382 D14 1.33447 0.00004 -0.07157 0.07640 0.00483 1.33931 D15 -2.89864 -0.00006 -0.06203 0.11490 0.05271 -2.84594 D16 1.00706 0.00006 -0.06175 -0.11144 -0.17291 0.83415 D17 3.02212 0.00001 -0.07160 -0.13345 -0.20484 2.81727 D18 -1.21100 -0.00009 -0.06206 -0.09495 -0.15697 -1.36797 D19 -2.88360 -0.00004 -0.06065 0.14736 0.08608 -2.79752 D20 -0.66501 0.00011 -0.06052 0.11026 0.04968 -0.61532 D21 1.35329 0.00001 -0.07111 0.10974 0.03826 1.39155 D22 0.48525 -0.00011 -0.06739 -0.07939 -0.14654 0.33871 D23 2.70384 0.00005 -0.06726 -0.11649 -0.18293 2.52091 D24 -1.56104 -0.00005 -0.07785 -0.11701 -0.19436 -1.75540 D25 -1.19842 -0.00009 -0.06189 0.05240 -0.00994 -1.20835 D26 1.02018 0.00006 -0.06177 0.01530 -0.04633 0.97385 D27 3.03848 -0.00004 -0.07235 0.01478 -0.05775 2.98072 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.407319 0.001800 NO RMS Displacement 0.107504 0.001200 NO Predicted change in Energy=-2.055635D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265422 -0.425447 0.168889 2 6 0 -0.060944 -0.087614 1.562264 3 1 0 0.998196 -0.148623 1.835570 4 1 0 -0.471314 0.909664 1.764001 5 1 0 -0.620373 -0.827728 2.161442 6 6 0 -1.459357 0.001545 -0.519785 7 1 0 -1.202726 0.270492 -1.551508 8 1 0 -2.107902 -0.889237 -0.594148 9 1 0 -1.983873 0.799892 0.011469 10 6 0 0.741140 -1.195579 -0.548485 11 1 0 0.632876 -1.079651 -1.630330 12 1 0 1.750665 -0.931861 -0.211694 13 1 0 0.607122 -2.254450 -0.276820 14 17 0 1.358212 2.123530 -0.895136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448253 0.000000 3 H 2.109784 1.095535 0.000000 4 H 2.090286 1.097116 1.812334 0.000000 5 H 2.063514 1.104419 1.785257 1.788493 0.000000 6 C 1.442939 2.509668 3.407317 2.648883 2.929260 7 H 2.079094 3.335788 4.061036 3.454866 3.915510 8 H 2.047451 3.079407 4.012466 3.387525 3.132060 9 H 2.116438 2.624936 3.622121 2.317595 3.021698 10 C 1.456329 2.515191 2.616469 3.354054 3.054952 11 H 2.114737 3.414408 3.607317 4.086330 4.001454 12 H 2.113268 2.672379 2.317533 3.497395 3.356254 13 H 2.074907 2.919541 3.008261 3.916579 3.080163 14 Cl 3.204000 3.597495 3.570579 3.448426 4.686937 6 7 8 9 10 6 C 0.000000 7 H 1.096651 0.000000 8 H 1.104370 1.755235 0.000000 9 H 1.093026 1.825747 1.798698 0.000000 10 C 2.505217 2.633255 2.865827 3.423616 0.000000 11 H 2.603792 2.280030 2.936289 3.616015 1.093412 12 H 3.357142 3.458796 3.877708 4.122565 1.096411 13 H 3.069019 3.357932 3.055464 4.015641 1.101350 14 Cl 3.547168 3.228464 4.602314 3.707220 3.393733 11 12 13 14 11 H 0.000000 12 H 1.812132 0.000000 13 H 1.792430 1.749621 0.000000 14 Cl 3.365559 3.155396 4.484769 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): 4.5947092 1.7862805 1.7828214 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 212.8279288876 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.265422 -0.425447 0.168889 2 C 2 1.9255 1.100 -0.060944 -0.087614 1.562264 3 H 3 1.4430 1.100 0.998196 -0.148623 1.835570 4 H 4 1.4430 1.100 -0.471314 0.909664 1.764001 5 H 5 1.4430 1.100 -0.620373 -0.827728 2.161442 6 C 6 1.9255 1.100 -1.459357 0.001545 -0.519785 7 H 7 1.4430 1.100 -1.202726 0.270492 -1.551508 8 H 8 1.4430 1.100 -2.107902 -0.889237 -0.594148 9 H 9 1.4430 1.100 -1.983873 0.799892 0.011469 10 C 10 1.9255 1.100 0.741140 -1.195579 -0.548485 11 H 11 1.4430 1.100 0.632876 -1.079651 -1.630330 12 H 12 1.4430 1.100 1.750665 -0.931861 -0.211694 13 H 13 1.4430 1.100 0.607122 -2.254450 -0.276820 14 Cl 14 1.9735 1.100 1.358212 2.123530 -0.895136 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.90D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.013163 -0.113473 -0.007256 Rot= 0.999703 0.015862 -0.002892 0.018265 Ang= 2.79 deg. B after Tr= -0.019761 -0.115947 -0.005357 Rot= 0.999724 0.015414 -0.003513 0.017378 Ang= 2.69 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 5.22D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 830 114. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 798 120. Error on total polarization charges = 0.00953 SCF Done: E(RB3LYP) = -618.015456155 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 0.019289705 0.016603377 -0.008250667 2 6 0.005897665 0.003635401 0.012237479 3 1 -0.004289921 -0.000166815 0.002771629 4 1 0.000205619 -0.004459141 0.004021390 5 1 -0.001326134 0.001567279 0.001616443 6 6 -0.012227450 0.002237707 -0.007623751 7 1 -0.004399103 0.001444419 0.002307368 8 1 -0.002819411 0.000180207 0.000123453 9 1 -0.002289706 -0.002473395 -0.003538351 10 6 0.007501634 -0.007125292 -0.005742598 11 1 0.002478158 -0.004156529 0.002126141 12 1 -0.002819303 -0.000579843 -0.002203539 13 1 -0.001730821 -0.002963767 -0.000447304 14 17 -0.003470932 -0.003743607 0.002602309 ------------------------------------------------------------------- Cartesian Forces: Max 0.019289705 RMS 0.005935817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022560055 RMS 0.004933630 Search for a local minimum. Step number 12 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 Update second derivatives using D2CorX and points 9 11 12 10 ITU= 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00114 0.00174 0.01718 0.02886 Eigenvalues --- 0.04271 0.05143 0.05293 0.05503 0.05752 Eigenvalues --- 0.06083 0.07304 0.14100 0.15819 0.15874 Eigenvalues --- 0.15969 0.15998 0.16064 0.16124 0.16443 Eigenvalues --- 0.16756 0.24008 0.24753 0.29705 0.30518 Eigenvalues --- 0.33877 0.33977 0.34054 0.34262 0.34282 Eigenvalues --- 0.34358 0.34371 0.34383 0.34944 0.39849 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.67244549D-05 EMin= 6.50086038D-07 Quartic linear search produced a step of -0.98768. Iteration 1 RMS(Cart)= 0.10203869 RMS(Int)= 0.00544239 Iteration 2 RMS(Cart)= 0.00655056 RMS(Int)= 0.00010490 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00010448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010448 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 2.73680 0.02007 0.04524 0.00232 0.04756 2.78437 R2 2.72676 0.02256 0.05564 0.00245 0.05809 2.78485 R3 2.75206 0.01468 0.03177 0.00117 0.03294 2.78500 R4 6.05468 -0.00560 0.00000 0.00000 0.00000 6.05468 R5 2.07026 -0.00345 -0.00996 0.00005 -0.00991 2.06035 R6 2.07325 -0.00339 -0.00969 -0.00077 -0.01046 2.06279 R7 2.08705 0.00050 0.00368 -0.00004 0.00363 2.09068 R8 2.07237 -0.00285 -0.00816 -0.00107 -0.00923 2.06314 R9 2.08696 0.00151 0.00318 0.00016 0.00334 2.09030 R10 2.06552 -0.00243 -0.00578 0.00042 -0.00536 2.06016 R11 2.06625 -0.00279 -0.00618 0.00033 -0.00585 2.06040 R12 2.07192 -0.00341 -0.00774 -0.00117 -0.00891 2.06301 R13 2.08125 0.00295 0.00858 0.00066 0.00923 2.09048 A1 2.10248 -0.00108 -0.01307 -0.00079 -0.01422 2.08825 A2 2.09405 0.00014 -0.00767 0.00084 -0.00724 2.08680 A3 1.63322 0.00015 -0.00179 0.00117 -0.00061 1.63261 A4 2.08665 0.00096 0.00044 -0.00002 0.00002 2.08667 A5 1.59618 0.00076 0.02792 0.00667 0.03468 1.63086 A6 1.47753 0.00286 0.16599 -0.00145 0.16449 1.64202 A7 1.94285 0.00439 0.03575 -0.00268 0.03299 1.97584 A8 1.91361 0.00507 0.03741 0.00549 0.04289 1.95650 A9 1.86934 0.00026 -0.03029 -0.00111 -0.03135 1.83799 A10 1.94590 -0.00329 0.00261 -0.00022 0.00229 1.94819 A11 1.89341 -0.00240 -0.00884 -0.00489 -0.01375 1.87966 A12 1.89645 -0.00420 -0.04363 0.00339 -0.04012 1.85633 A13 1.90494 0.00500 0.04270 0.00695 0.04959 1.95453 A14 1.85393 0.00129 -0.01411 -0.00066 -0.01487 1.83906 A15 1.96192 0.00408 0.01916 -0.00411 0.01499 1.97691 A16 1.84615 -0.00201 0.00345 0.00583 0.00917 1.85532 A17 1.97190 -0.00468 -0.02474 -0.00029 -0.02507 1.94683 A18 1.91778 -0.00372 -0.02839 -0.00718 -0.03567 1.88211 A19 1.94215 0.00578 0.03760 -0.00363 0.03385 1.97600 A20 1.93680 0.00032 0.01167 0.00649 0.01816 1.95496 A21 1.87844 -0.00178 -0.03786 -0.00189 -0.03975 1.83869 A22 1.94937 -0.00256 -0.00190 0.00009 -0.00192 1.94745 A23 1.91128 -0.00283 -0.02367 -0.00711 -0.03089 1.88039 A24 1.84162 0.00071 0.00930 0.00623 0.01568 1.85729 D1 -2.78045 -0.00278 -0.17320 0.04440 -0.12880 -2.90926 D2 -0.61907 -0.00035 -0.11356 0.04616 -0.06733 -0.68640 D3 1.43564 -0.00249 -0.16330 0.05251 -0.11081 1.32483 D4 0.35573 0.00148 0.04681 0.05180 0.09858 0.45431 D5 2.51711 0.00390 0.10644 0.05356 0.16005 2.67716 D6 -1.71136 0.00177 0.05671 0.05991 0.11657 -1.59479 D7 -1.14334 -0.00192 -0.14327 0.05278 -0.09050 -1.23384 D8 1.01804 0.00051 -0.08363 0.05454 -0.02903 0.98901 D9 3.07276 -0.00163 -0.13336 0.06089 -0.07251 3.00025 D10 2.49239 0.00138 0.09170 0.06788 0.15948 2.65187 D11 -1.80767 0.00205 0.10855 0.07756 0.18603 -1.62164 D12 0.29027 0.00068 0.07550 0.06595 0.14139 0.43166 D13 -0.64382 -0.00286 -0.12838 0.06050 -0.06786 -0.71168 D14 1.33931 -0.00218 -0.11153 0.07018 -0.04131 1.29800 D15 -2.84594 -0.00355 -0.14458 0.05857 -0.08595 -2.93188 D16 0.83415 0.00084 0.07866 0.06262 0.14129 0.97544 D17 2.81727 0.00151 0.09551 0.07230 0.16785 2.98512 D18 -1.36797 0.00014 0.06247 0.06069 0.12321 -1.24476 D19 -2.79752 -0.00297 -0.17548 0.05842 -0.11713 -2.91465 D20 -0.61532 -0.00180 -0.13934 0.06068 -0.07866 -0.69399 D21 1.39155 -0.00180 -0.14386 0.07048 -0.07352 1.31803 D22 0.33871 0.00124 0.04421 0.06576 0.11000 0.44871 D23 2.52091 0.00241 0.08035 0.06802 0.14846 2.66937 D24 -1.75540 0.00241 0.07584 0.07781 0.15361 -1.60179 D25 -1.20835 -0.00116 -0.08251 0.05888 -0.02360 -1.23195 D26 0.97385 0.00001 -0.04637 0.06114 0.01487 0.98871 D27 2.98072 0.00001 -0.05088 0.07093 0.02001 3.00073 Item Value Threshold Converged? Maximum Force 0.022560 0.000450 NO RMS Force 0.004922 0.000300 NO Maximum Displacement 0.407359 0.001800 NO RMS Displacement 0.100034 0.001200 NO Predicted change in Energy=-2.022120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193302 -0.347521 0.118998 2 6 0 -0.024050 -0.060614 1.554273 3 1 0 1.008323 -0.153944 1.892245 4 1 0 -0.453213 0.903362 1.833768 5 1 0 -0.620472 -0.830998 2.078470 6 6 0 -1.453560 0.015183 -0.553256 7 1 0 -1.306286 0.218205 -1.615822 8 1 0 -2.087792 -0.889190 -0.494931 9 1 0 -1.985989 0.828799 -0.060243 10 6 0 0.765135 -1.235309 -0.563056 11 1 0 0.684276 -1.201175 -1.649832 12 1 0 1.790660 -1.062410 -0.231086 13 1 0 0.499411 -2.258551 -0.237290 14 17 0 1.293158 2.339094 -0.796508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473423 0.000000 3 H 2.150763 1.090289 0.000000 4 H 2.138387 1.091580 1.804827 0.000000 5 H 2.062948 1.106342 1.773712 1.759505 0.000000 6 C 1.473679 2.547729 3.474183 2.736319 2.887220 7 H 2.137377 3.430943 4.219294 3.618956 3.901149 8 H 2.063833 3.024038 3.978081 3.362727 2.962905 9 H 2.151646 2.692010 3.707276 2.437671 3.032104 10 C 1.473759 2.546724 2.693881 3.435557 3.010155 11 H 2.151192 3.474032 3.707831 4.225924 3.967321 12 H 2.137693 2.735740 2.438421 3.628064 3.346813 13 H 2.063693 2.883512 3.036986 3.898009 2.941903 14 Cl 3.204000 3.608297 3.677739 3.468355 4.687959 6 7 8 9 10 6 C 0.000000 7 H 1.091766 0.000000 8 H 1.106139 1.758827 0.000000 9 H 1.090189 1.804064 1.775050 0.000000 10 C 2.546849 2.740768 2.874653 3.475924 0.000000 11 H 2.693019 2.445023 3.019187 3.711860 1.090315 12 H 3.433652 3.626092 3.891273 4.227166 1.091696 13 H 3.013934 3.360835 2.938562 3.967403 1.106236 14 Cl 3.606133 3.453484 4.684398 3.684546 3.620728 11 12 13 14 11 H 0.000000 12 H 1.804489 0.000000 13 H 1.774118 1.760147 0.000000 14 Cl 3.692209 3.483883 4.699054 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): 4.4444583 1.7047686 1.7043498 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 209.2391461953 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.193302 -0.347521 0.118998 2 C 2 1.9255 1.100 -0.024050 -0.060614 1.554273 3 H 3 1.4430 1.100 1.008323 -0.153944 1.892245 4 H 4 1.4430 1.100 -0.453213 0.903362 1.833768 5 H 5 1.4430 1.100 -0.620472 -0.830998 2.078470 6 C 6 1.9255 1.100 -1.453560 0.015183 -0.553256 7 H 7 1.4430 1.100 -1.306286 0.218205 -1.615822 8 H 8 1.4430 1.100 -2.087792 -0.889190 -0.494931 9 H 9 1.4430 1.100 -1.985989 0.828799 -0.060243 10 C 10 1.9255 1.100 0.765135 -1.235309 -0.563056 11 H 11 1.4430 1.100 0.684276 -1.201175 -1.649832 12 H 12 1.4430 1.100 1.790660 -1.062410 -0.231086 13 H 13 1.4430 1.100 0.499411 -2.258551 -0.237290 14 Cl 14 1.9735 1.100 1.293158 2.339094 -0.796508 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.004826 0.001888 -0.001019 Rot= 1.000000 0.000185 0.000463 0.000672 Ang= 0.10 deg. B after Tr= 0.013940 0.115470 0.009888 Rot= 0.999717 -0.015754 0.003208 -0.017542 Ang= -2.73 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 5.22D-15 for 1206. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 814 105. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1206. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1207 904. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -618.020264784 A.U. after 9 cycles NFock= 9 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 0.004451451 0.008349889 -0.002901986 2 6 -0.000119532 -0.000154018 -0.000112515 3 1 0.000075871 -0.000016722 -0.000066400 4 1 0.000029006 0.000079278 -0.000080402 5 1 0.000003762 0.000004076 -0.000022923 6 6 0.000097202 -0.000262508 0.000244451 7 1 0.000078472 -0.000011365 -0.000014350 8 1 0.000022446 0.000013770 -0.000008216 9 1 0.000043253 0.000061372 0.000061565 10 6 -0.000140996 0.000089823 0.000092444 11 1 -0.000084895 0.000031493 -0.000036647 12 1 0.000014741 -0.000014601 0.000033974 13 1 -0.000004899 0.000008002 0.000049368 14 17 -0.004465882 -0.008178489 0.002761637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008349889 RMS 0.002141963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009718824 RMS 0.001217511 Search for a local minimum. Step number 13 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 3 4 5 6 7 8 9 11 10 13 DE= -4.64D-06 DEPred=-2.02D-04 R= 2.29D-02 Trust test= 2.29D-02 RLast= 3.26D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.19026 0.00000 0.00041 0.00281 0.01208 Eigenvalues --- 0.03379 0.04326 0.05017 0.05369 0.05531 Eigenvalues --- 0.05635 0.06428 0.12526 0.15510 0.15833 Eigenvalues --- 0.15890 0.15977 0.16035 0.16055 0.16153 Eigenvalues --- 0.16578 0.21264 0.23470 0.25517 0.29893 Eigenvalues --- 0.31100 0.33884 0.34037 0.34193 0.34261 Eigenvalues --- 0.34321 0.34359 0.34374 0.34476 0.35070 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90257097D-01 EMin=-1.90257094D-01 I= 1 Eig= -1.90D-01 Dot1= -9.84D-06 I= 1 Stepn= -3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 9.84D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= -1.38D-05. Quartic linear search produced a step of -0.41218. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.07826087 RMS(Int)= 0.00183856 Iteration 2 RMS(Cart)= 0.00211000 RMS(Int)= 0.00030961 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00030961 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030961 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 2.78437 -0.00030 -0.00072 -0.12806 -0.12879 2.65558 R2 2.78485 -0.00039 -0.00072 -0.12659 -0.12731 2.65754 R3 2.78500 -0.00027 -0.00032 -0.04511 -0.04543 2.73957 R4 6.05468 -0.00972 0.00000 0.00000 -0.00000 6.05468 R5 2.06035 0.00004 -0.00007 0.01955 0.01948 2.07982 R6 2.06279 0.00004 0.00027 0.00748 0.00775 2.07053 R7 2.09068 -0.00000 0.00004 0.01740 0.01744 2.10812 R8 2.06314 0.00003 0.00040 0.01187 0.01227 2.07541 R9 2.09030 -0.00002 -0.00005 0.01782 0.01777 2.10806 R10 2.06016 0.00004 -0.00020 0.00241 0.00221 2.06236 R11 2.06040 0.00004 -0.00017 0.00726 0.00710 2.06749 R12 2.06301 0.00004 0.00044 0.01645 0.01689 2.07989 R13 2.09048 -0.00000 -0.00023 -0.01962 -0.01985 2.07064 A1 2.08825 -0.00001 0.00041 0.02410 0.02445 2.11270 A2 2.08680 0.00001 -0.00021 -0.02379 -0.02405 2.06276 A3 1.63261 -0.00001 -0.00050 0.03616 0.03669 1.66929 A4 2.08667 -0.00000 0.00017 0.00357 0.00366 2.09033 A5 1.63086 0.00006 -0.00264 -0.08675 -0.08933 1.54153 A6 1.64202 -0.00003 0.00147 0.03322 0.03493 1.67695 A7 1.97584 -0.00008 0.00132 -0.00114 -0.00056 1.97528 A8 1.95650 -0.00009 -0.00207 0.03009 0.02774 1.98425 A9 1.83799 -0.00001 0.00028 -0.05443 -0.05432 1.78368 A10 1.94819 0.00008 0.00015 0.02467 0.02414 1.97232 A11 1.87966 0.00005 0.00198 -0.01544 -0.01425 1.86541 A12 1.85633 0.00007 -0.00167 0.00962 0.00839 1.86472 A13 1.95453 -0.00011 -0.00262 0.01094 0.00782 1.96235 A14 1.83906 0.00002 0.00024 -0.08511 -0.08529 1.75377 A15 1.97691 -0.00006 0.00182 0.00930 0.01073 1.98764 A16 1.85532 0.00003 -0.00234 0.01189 0.00894 1.86426 A17 1.94683 0.00008 0.00001 0.02415 0.02370 1.97053 A18 1.88211 0.00005 0.00285 0.02301 0.02559 1.90770 A19 1.97600 -0.00009 0.00174 -0.00241 -0.00068 1.97532 A20 1.95496 -0.00000 -0.00261 -0.00115 -0.00377 1.95118 A21 1.83869 -0.00002 0.00058 0.00141 0.00197 1.84066 A22 1.94745 0.00006 -0.00000 0.00863 0.00862 1.95607 A23 1.88039 0.00006 0.00286 0.01104 0.01388 1.89427 A24 1.85729 -0.00000 -0.00258 -0.01859 -0.02121 1.83609 D1 -2.90926 -0.00002 -0.01919 -0.01337 -0.03261 -2.94186 D2 -0.68640 -0.00006 -0.01964 0.04511 0.02564 -0.66076 D3 1.32483 -0.00003 -0.02247 0.03994 0.01700 1.34184 D4 0.45431 0.00000 -0.02110 -0.03361 -0.05477 0.39954 D5 2.67716 -0.00004 -0.02155 0.02488 0.00348 2.68064 D6 -1.59479 -0.00001 -0.02438 0.01970 -0.00516 -1.59995 D7 -1.23384 0.00004 -0.02248 -0.08988 -0.11206 -1.34590 D8 0.98901 0.00000 -0.02293 -0.03140 -0.05381 0.93520 D9 3.00025 0.00003 -0.02577 -0.03657 -0.06245 2.93780 D10 2.65187 0.00000 -0.02747 0.04286 0.01493 2.66679 D11 -1.62164 -0.00000 -0.03138 0.01342 -0.01825 -1.63989 D12 0.43166 0.00004 -0.02677 -0.00726 -0.03445 0.39721 D13 -0.71168 -0.00002 -0.02561 0.05959 0.03395 -0.67773 D14 1.29800 -0.00003 -0.02952 0.03015 0.00077 1.29877 D15 -2.93188 0.00001 -0.02491 0.00948 -0.01542 -2.94731 D16 0.97544 -0.00002 -0.02541 0.04833 0.02320 0.99864 D17 2.98512 -0.00003 -0.02932 0.01888 -0.00999 2.97514 D18 -1.24476 0.00001 -0.02472 -0.00179 -0.02618 -1.27094 D19 -2.91465 -0.00000 -0.02496 -0.02152 -0.04658 -2.96122 D20 -0.69399 0.00000 -0.02573 -0.01268 -0.03852 -0.73250 D21 1.31803 -0.00001 -0.02973 -0.03449 -0.06431 1.25372 D22 0.44871 0.00002 -0.02689 -0.04438 -0.07117 0.37754 D23 2.66937 0.00003 -0.02766 -0.03553 -0.06311 2.60626 D24 -1.60179 0.00001 -0.03167 -0.05734 -0.08891 -1.69070 D25 -1.23195 -0.00003 -0.02471 0.03634 0.01165 -1.22030 D26 0.98871 -0.00002 -0.02548 0.04519 0.01971 1.00842 D27 3.00073 -0.00004 -0.02948 0.02337 -0.00609 2.99464 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.268579 0.001800 NO RMS Displacement 0.078886 0.001200 NO Predicted change in Energy=-9.544871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207881 -0.337343 0.131628 2 6 0 -0.031856 -0.082895 1.502416 3 1 0 0.999092 -0.256663 1.846309 4 1 0 -0.434019 0.883598 1.825942 5 1 0 -0.667040 -0.870725 1.971841 6 6 0 -1.383895 0.053080 -0.533406 7 1 0 -1.218784 0.237507 -1.603405 8 1 0 -1.981854 -0.885494 -0.456240 9 1 0 -1.921517 0.864905 -0.040495 10 6 0 0.728806 -1.227625 -0.525408 11 1 0 0.629635 -1.229054 -1.614973 12 1 0 1.764767 -1.039843 -0.204606 13 1 0 0.489813 -2.229889 -0.152607 14 17 0 1.151032 2.385371 -0.871267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405272 0.000000 3 H 2.098434 1.100596 0.000000 4 H 2.100604 1.095679 1.831507 0.000000 5 H 1.970205 1.115569 1.780120 1.775734 0.000000 6 C 1.406310 2.447666 3.381954 2.675546 2.764698 7 H 2.088711 3.340297 4.130824 3.576830 3.783514 8 H 1.947572 2.878018 3.818795 3.276252 2.761255 9 H 2.100375 2.617197 3.653478 2.386752 2.938642 10 C 1.449718 2.449711 2.576987 3.367235 2.883056 11 H 2.132415 3.386645 3.614210 4.175470 3.830796 12 H 2.120825 2.656600 2.325055 3.557725 3.267905 13 H 2.036983 2.760584 2.854585 3.802884 2.774692 14 Cl 3.204000 3.622973 3.793238 3.470252 4.689436 6 7 8 9 10 6 C 0.000000 7 H 1.098259 0.000000 8 H 1.115540 1.777468 0.000000 9 H 1.091356 1.824870 1.800106 0.000000 10 C 2.470583 2.664920 2.733042 3.411457 0.000000 11 H 2.620679 2.359574 2.877598 3.656777 1.094070 12 H 3.349129 3.534097 3.758232 4.152552 1.100631 13 H 2.977875 3.333491 2.829970 3.924899 1.095733 14 Cl 3.461154 3.281063 4.548162 3.527400 3.653989 11 12 13 14 11 H 0.000000 12 H 1.820291 0.000000 13 H 1.777564 1.744827 0.000000 14 Cl 3.726798 3.543050 4.717448 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): 4.7755545 1.7331936 1.7276160 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 213.0780024270 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.207881 -0.337343 0.131628 2 C 2 1.9255 1.100 -0.031856 -0.082895 1.502416 3 H 3 1.4430 1.100 0.999092 -0.256663 1.846309 4 H 4 1.4430 1.100 -0.434019 0.883598 1.825942 5 H 5 1.4430 1.100 -0.667040 -0.870725 1.971841 6 C 6 1.9255 1.100 -1.383895 0.053080 -0.533406 7 H 7 1.4430 1.100 -1.218784 0.237507 -1.603405 8 H 8 1.4430 1.100 -1.981854 -0.885494 -0.456240 9 H 9 1.4430 1.100 -1.921517 0.864905 -0.040495 10 C 10 1.9255 1.100 0.728806 -1.227625 -0.525408 11 H 11 1.4430 1.100 0.629635 -1.229054 -1.614973 12 H 12 1.4430 1.100 1.764767 -1.039843 -0.204606 13 H 13 1.4430 1.100 0.489813 -2.229889 -0.152607 14 Cl 14 1.9735 1.100 1.151032 2.385371 -0.871267 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 4.43D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.052599 0.024066 -0.023357 Rot= 0.999866 0.005270 -0.007904 -0.013360 Ang= 1.88 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= 4327203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1196. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1196 1140. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1173. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1172 821. Error on total polarization charges = 0.00968 SCF Done: E(RB3LYP) = -618.012092636 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0048 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 0.030807761 0.003605863 -0.019988942 2 6 0.007437334 0.003809858 0.047747353 3 1 -0.006889631 0.002940727 0.000926498 4 1 0.001335717 -0.003115407 0.000739375 5 1 0.002319748 0.004281963 0.003218202 6 6 -0.034851006 0.006711598 -0.021498345 7 1 -0.003615589 -0.000603822 0.004403820 8 1 -0.004653829 0.005260998 -0.003659318 9 1 -0.002045576 -0.001631224 -0.002397567 10 6 0.016128789 -0.006998484 -0.011750094 11 1 0.001804524 -0.001255496 0.002557239 12 1 -0.004721252 -0.000123433 -0.003311484 13 1 -0.000621910 -0.006380165 0.000317560 14 17 -0.002435079 -0.006502976 0.002695704 ------------------------------------------------------------------- Cartesian Forces: Max 0.047747353 RMS 0.012182024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053300244 RMS 0.010137637 Search for a local minimum. Step number 14 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 14 13 ITU= 0 -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05706 0.00000 0.00042 0.00378 0.01041 Eigenvalues --- 0.03112 0.04474 0.04931 0.05331 0.05619 Eigenvalues --- 0.05869 0.06828 0.14629 0.15666 0.15795 Eigenvalues --- 0.15859 0.15946 0.15997 0.16070 0.16492 Eigenvalues --- 0.16765 0.23400 0.23755 0.29865 0.30572 Eigenvalues --- 0.32814 0.33922 0.34150 0.34249 0.34298 Eigenvalues --- 0.34348 0.34366 0.34375 0.35056 0.38692 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.70612433D-02 EMin=-5.70611175D-02 I= 1 Eig= -5.71D-02 Dot1= 2.68D-05 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.68D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 2.09D-05. Quartic linear search produced a step of -0.99449. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.12935623 RMS(Int)= 0.00607857 Iteration 2 RMS(Cart)= 0.00664201 RMS(Int)= 0.00086301 Iteration 3 RMS(Cart)= 0.00001734 RMS(Int)= 0.00086295 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00086295 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 2.65558 0.05330 0.12808 -0.03480 0.09327 2.74885 R2 2.65754 0.05142 0.12661 -0.02840 0.09820 2.75575 R3 2.73957 0.02272 0.04518 -0.02740 0.01778 2.75735 R4 6.05468 -0.00740 0.00000 0.00000 -0.00000 6.05468 R5 2.07982 -0.00663 -0.01937 0.00329 -0.01608 2.06374 R6 2.07053 -0.00302 -0.00770 0.00721 -0.00050 2.07004 R7 2.10812 -0.00299 -0.01734 0.00355 -0.01379 2.09433 R8 2.07541 -0.00493 -0.01220 0.00300 -0.00920 2.06621 R9 2.10806 -0.00218 -0.01767 0.00152 -0.01615 2.09191 R10 2.06236 -0.00129 -0.00219 0.00763 0.00544 2.06780 R11 2.06749 -0.00271 -0.00706 0.00592 -0.00114 2.06636 R12 2.07989 -0.00543 -0.01679 0.00487 -0.01192 2.06797 R13 2.07064 0.00608 0.01974 -0.00268 0.01706 2.08770 A1 2.11270 -0.00234 -0.02431 -0.01826 -0.04229 2.07041 A2 2.06276 0.00440 0.02391 0.00712 0.03066 2.09342 A3 1.66929 -0.00071 -0.03649 -0.04046 -0.07450 1.59479 A4 2.09033 -0.00211 -0.00364 0.00682 0.00255 2.09288 A5 1.54153 0.00138 0.08884 0.10949 0.19870 1.74023 A6 1.67695 -0.00072 -0.03474 -0.04940 -0.08476 1.59219 A7 1.97528 0.00380 0.00056 0.02026 0.01948 1.99476 A8 1.98425 -0.00002 -0.02759 -0.01433 -0.04190 1.94235 A9 1.78368 0.00687 0.05402 0.00918 0.06206 1.84574 A10 1.97232 -0.00320 -0.02400 -0.02871 -0.05299 1.91934 A11 1.86541 -0.00353 0.01417 0.04079 0.05253 1.91794 A12 1.86472 -0.00372 -0.00834 -0.02131 -0.02919 1.83553 A13 1.96235 0.00206 -0.00778 0.02907 0.01995 1.98230 A14 1.75377 0.01067 0.08482 0.01658 0.10014 1.85391 A15 1.98764 0.00228 -0.01068 -0.01212 -0.02254 1.96510 A16 1.86426 -0.00520 -0.00889 0.02030 0.00848 1.87274 A17 1.97053 -0.00334 -0.02357 -0.03551 -0.05908 1.91145 A18 1.90770 -0.00592 -0.02545 -0.01099 -0.03588 1.87182 A19 1.97532 0.00203 0.00067 0.00427 0.00469 1.98001 A20 1.95118 -0.00011 0.00375 0.01869 0.02242 1.97360 A21 1.84066 0.00248 -0.00195 -0.02781 -0.02991 1.81075 A22 1.95607 -0.00191 -0.00858 -0.00098 -0.00968 1.94639 A23 1.89427 -0.00216 -0.01381 -0.02223 -0.03647 1.85780 A24 1.83609 -0.00032 0.02109 0.02625 0.04749 1.88357 D1 -2.94186 0.00043 0.03243 -0.01606 0.01680 -2.92506 D2 -0.66076 -0.00061 -0.02550 -0.05178 -0.07723 -0.73799 D3 1.34184 -0.00100 -0.01691 -0.07783 -0.09567 1.24617 D4 0.39954 0.00098 0.05446 0.00760 0.06225 0.46179 D5 2.68064 -0.00006 -0.00346 -0.02812 -0.03177 2.64887 D6 -1.59995 -0.00044 0.00513 -0.05417 -0.05022 -1.65017 D7 -1.34590 0.00135 0.11144 0.08580 0.19836 -1.14754 D8 0.93520 0.00031 0.05351 0.05008 0.10434 1.03954 D9 2.93780 -0.00007 0.06210 0.02403 0.08589 3.02369 D10 2.66679 -0.00051 -0.01485 -0.05385 -0.07051 2.59628 D11 -1.63989 -0.00005 0.01815 -0.01080 0.00729 -1.63260 D12 0.39721 0.00026 0.03426 -0.01916 0.01393 0.41114 D13 -0.67773 -0.00034 -0.03377 -0.07791 -0.11277 -0.79049 D14 1.29877 0.00012 -0.00077 -0.03486 -0.03497 1.26381 D15 -2.94731 0.00043 0.01534 -0.04322 -0.02833 -2.97563 D16 0.99864 -0.00045 -0.02307 -0.07199 -0.09455 0.90409 D17 2.97514 0.00002 0.00993 -0.02894 -0.01675 2.95839 D18 -1.27094 0.00033 0.02604 -0.03730 -0.01011 -1.28105 D19 -2.96122 0.00012 0.04632 0.02726 0.07326 -2.88797 D20 -0.73250 -0.00090 0.03830 0.04538 0.08334 -0.64917 D21 1.25372 0.00006 0.06396 0.06972 0.13310 1.38682 D22 0.37754 0.00070 0.07078 0.05358 0.12452 0.50206 D23 2.60626 -0.00032 0.06277 0.07169 0.13460 2.74086 D24 -1.69070 0.00064 0.08842 0.09603 0.18436 -1.50634 D25 -1.22030 -0.00023 -0.01158 -0.04569 -0.05684 -1.27714 D26 1.00842 -0.00124 -0.01960 -0.02758 -0.04676 0.96166 D27 2.99464 -0.00029 0.00606 -0.00324 0.00300 2.99765 Item Value Threshold Converged? Maximum Force 0.053300 0.000450 NO RMS Force 0.010175 0.000300 NO Maximum Displacement 0.585427 0.001800 NO RMS Displacement 0.129638 0.001200 NO Predicted change in Energy=-3.258549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192718 -0.343121 0.106089 2 6 0 -0.028653 -0.041992 1.519720 3 1 0 1.003192 -0.094786 1.873496 4 1 0 -0.461104 0.932426 1.771577 5 1 0 -0.650719 -0.783575 2.059497 6 6 0 -1.469379 -0.038626 -0.529515 7 1 0 -1.379361 0.227678 -1.586152 8 1 0 -2.071476 -0.965887 -0.473863 9 1 0 -2.026062 0.741834 -0.001941 10 6 0 0.770391 -1.204609 -0.571634 11 1 0 0.700677 -1.161653 -1.662032 12 1 0 1.798312 -1.051723 -0.228777 13 1 0 0.462372 -2.224262 -0.278491 14 17 0 1.460826 2.273226 -0.722245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454630 0.000000 3 H 2.148395 1.092085 0.000000 4 H 2.114923 1.095416 1.791568 0.000000 5 H 2.054159 1.108274 1.801236 1.750288 0.000000 6 C 1.458278 2.505009 3.448366 2.693433 2.815695 7 H 2.144204 3.397584 4.213040 3.551649 3.852831 8 H 2.062503 3.000181 3.965161 3.352445 2.910275 9 H 2.133061 2.630490 3.659724 2.372927 2.909977 10 C 1.459126 2.522679 2.695286 3.402078 3.019880 11 H 2.143455 3.450957 3.705358 4.186236 3.977310 12 H 2.139732 2.722976 2.442846 3.611540 3.362418 13 H 2.028728 2.870012 3.075419 3.875598 2.963231 14 Cl 3.204000 3.550379 3.543273 3.422092 4.641201 6 7 8 9 10 6 C 0.000000 7 H 1.093391 0.000000 8 H 1.106992 1.772233 0.000000 9 H 1.094234 1.786702 1.772310 0.000000 10 C 2.525443 2.775271 2.853552 3.454467 0.000000 11 H 2.693126 2.502510 3.022401 3.716756 1.093468 12 H 3.434329 3.684690 3.878492 4.230147 1.094325 13 H 2.927743 3.333762 2.835854 3.881560 1.104762 14 Cl 3.737367 3.605172 4.799033 3.875873 3.548905 11 12 13 14 11 H 0.000000 12 H 1.808620 0.000000 13 H 1.760713 1.778217 0.000000 14 Cl 3.641349 3.378268 4.628307 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): 4.5576841 1.7071840 1.6988402 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 210.1595950288 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.192718 -0.343121 0.106089 2 C 2 1.9255 1.100 -0.028653 -0.041992 1.519720 3 H 3 1.4430 1.100 1.003192 -0.094786 1.873496 4 H 4 1.4430 1.100 -0.461104 0.932426 1.771577 5 H 5 1.4430 1.100 -0.650719 -0.783575 2.059497 6 C 6 1.9255 1.100 -1.469379 -0.038626 -0.529515 7 H 7 1.4430 1.100 -1.379361 0.227678 -1.586152 8 H 8 1.4430 1.100 -2.071476 -0.965887 -0.473863 9 H 9 1.4430 1.100 -2.026062 0.741834 -0.001941 10 C 10 1.9255 1.100 0.770391 -1.204609 -0.571634 11 H 11 1.4430 1.100 0.700677 -1.161653 -1.662032 12 H 12 1.4430 1.100 1.798312 -1.051723 -0.228777 13 H 13 1.4430 1.100 0.462372 -2.224262 -0.278491 14 Cl 14 1.9735 1.100 1.460826 2.273226 -0.722245 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.47D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.061472 -0.024396 0.021067 Rot= 0.999817 -0.004336 0.008560 0.016542 Ang= -2.19 deg. B after Tr= 0.111049 -0.051808 0.045116 Rot= 0.999358 -0.009746 0.016684 0.030171 Ang= -4.11 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 1218. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1215 1074. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1218. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1215 1074. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -618.018985226 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.007198374 0.005906193 -0.004468892 2 6 0.001121910 0.008131197 0.013033970 3 1 -0.001726140 -0.003309016 -0.000444649 4 1 0.000165063 -0.001373759 -0.000295050 5 1 0.002563323 -0.000072285 -0.000068797 6 6 -0.012690597 0.008489325 -0.003226652 7 1 0.001818694 -0.003341149 -0.000186851 8 1 0.001374594 0.000766841 -0.001560071 9 1 0.000433446 -0.001892548 -0.000252555 10 6 0.006095778 -0.002985681 -0.007206823 11 1 0.000175306 0.000731792 0.001519088 12 1 -0.002781081 -0.001240389 0.000106136 13 1 0.001696964 -0.002423796 0.001033686 14 17 -0.005445633 -0.007386722 0.002017460 ------------------------------------------------------------------- Cartesian Forces: Max 0.013033970 RMS 0.004476664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012815936 RMS 0.002948183 Search for a local minimum. Step number 15 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 14 15 13 ITU= 0 0 -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98105. Iteration 1 RMS(Cart)= 0.06903736 RMS(Int)= 0.00193648 Iteration 2 RMS(Cart)= 0.00199691 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000486 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 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 2.74885 0.01282 0.03484 0.00000 0.03484 2.78369 R2 2.75575 0.01105 0.02855 0.00000 0.02855 2.78430 R3 2.75735 0.00904 0.02713 0.00000 0.02713 2.78448 R4 6.05468 -0.00936 0.00000 0.00000 0.00000 6.05468 R5 2.06374 -0.00162 -0.00333 0.00000 -0.00333 2.06041 R6 2.07004 -0.00135 -0.00711 0.00000 -0.00711 2.06292 R7 2.09433 -0.00141 -0.00358 0.00000 -0.00358 2.09075 R8 2.06621 -0.00048 -0.00301 0.00000 -0.00301 2.06320 R9 2.09191 -0.00146 -0.00158 0.00000 -0.00158 2.09033 R10 2.06780 -0.00171 -0.00750 0.00000 -0.00750 2.06030 R11 2.06636 -0.00150 -0.00585 0.00000 -0.00585 2.06051 R12 2.06797 -0.00274 -0.00487 0.00000 -0.00487 2.06310 R13 2.08770 0.00202 0.00273 0.00000 0.00273 2.09043 A1 2.07041 0.00307 0.01750 0.00000 0.01750 2.08792 A2 2.09342 -0.00104 -0.00649 0.00000 -0.00649 2.08693 A3 1.59479 0.00009 0.03710 0.00000 0.03709 1.63188 A4 2.09288 -0.00192 -0.00609 0.00000 -0.00609 2.08679 A5 1.74023 -0.00121 -0.10730 0.00000 -0.10730 1.63293 A6 1.59219 0.00059 0.04888 0.00000 0.04889 1.64109 A7 1.99476 -0.00136 -0.01856 0.00000 -0.01855 1.97620 A8 1.94235 0.00077 0.01389 0.00000 0.01389 1.95624 A9 1.84574 0.00055 -0.00760 0.00000 -0.00759 1.83815 A10 1.91934 0.00134 0.02830 0.00000 0.02830 1.94764 A11 1.91794 -0.00147 -0.03755 0.00000 -0.03754 1.88040 A12 1.83553 0.00021 0.02040 0.00000 0.02040 1.85594 A13 1.98230 -0.00337 -0.02725 0.00000 -0.02724 1.95506 A14 1.85391 -0.00004 -0.01457 0.00000 -0.01457 1.83935 A15 1.96510 0.00140 0.01158 0.00000 0.01158 1.97668 A16 1.87274 -0.00033 -0.01709 0.00000 -0.01707 1.85567 A17 1.91145 0.00222 0.03471 0.00000 0.03471 1.94615 A18 1.87182 0.00012 0.01009 0.00000 0.01009 1.88191 A19 1.98001 -0.00062 -0.00394 0.00000 -0.00393 1.97608 A20 1.97360 -0.00060 -0.01829 0.00000 -0.01829 1.95531 A21 1.81075 0.00256 0.02742 0.00000 0.02742 1.83816 A22 1.94639 0.00052 0.00104 0.00000 0.00104 1.94743 A23 1.85780 0.00000 0.02216 0.00000 0.02216 1.87996 A24 1.88357 -0.00178 -0.02578 0.00000 -0.02579 1.85779 D1 -2.92506 -0.00098 0.01550 0.00000 0.01550 -2.90956 D2 -0.73799 0.00038 0.05061 0.00000 0.05061 -0.68738 D3 1.24617 0.00130 0.07718 0.00000 0.07718 1.32335 D4 0.46179 -0.00120 -0.00734 0.00000 -0.00735 0.45445 D5 2.64887 0.00016 0.02776 0.00000 0.02776 2.67663 D6 -1.65017 0.00108 0.05433 0.00000 0.05433 -1.59583 D7 -1.14754 -0.00189 -0.08467 0.00000 -0.08468 -1.23221 D8 1.03954 -0.00052 -0.04957 0.00000 -0.04957 0.98997 D9 3.02369 0.00039 -0.02300 0.00000 -0.02300 3.00069 D10 2.59628 0.00124 0.05453 0.00000 0.05454 2.65082 D11 -1.63260 -0.00107 0.01076 0.00000 0.01076 -1.62185 D12 0.41114 -0.00020 0.02013 0.00000 0.02014 0.43128 D13 -0.79049 0.00159 0.07732 0.00000 0.07733 -0.71317 D14 1.26381 -0.00072 0.03355 0.00000 0.03354 1.29735 D15 -2.97563 0.00016 0.04292 0.00000 0.04292 -2.93271 D16 0.90409 0.00109 0.07000 0.00000 0.07000 0.97409 D17 2.95839 -0.00122 0.02623 0.00000 0.02622 2.98460 D18 -1.28105 -0.00034 0.03560 0.00000 0.03560 -1.24546 D19 -2.88797 0.00073 -0.02617 0.00000 -0.02617 -2.91414 D20 -0.64917 0.00038 -0.04397 0.00000 -0.04397 -0.69314 D21 1.38682 -0.00050 -0.06748 0.00000 -0.06748 1.31934 D22 0.50206 -0.00021 -0.05234 0.00000 -0.05234 0.44972 D23 2.74086 -0.00056 -0.07013 0.00000 -0.07014 2.67073 D24 -1.50634 -0.00143 -0.09364 0.00000 -0.09364 -1.59998 D25 -1.27714 0.00112 0.04434 0.00000 0.04433 -1.23281 D26 0.96166 0.00077 0.02654 0.00000 0.02653 0.98820 D27 2.99765 -0.00011 0.00303 0.00000 0.00303 3.00067 Item Value Threshold Converged? Maximum Force 0.012816 0.000450 NO RMS Force 0.002727 0.000300 NO Maximum Displacement 0.314017 0.001800 NO RMS Displacement 0.068940 0.001200 NO Predicted change in Energy=-3.257819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193237 -0.347461 0.118807 2 6 0 -0.023661 -0.059598 1.553487 3 1 0 1.008899 -0.151477 1.891397 4 1 0 -0.453288 0.904468 1.832237 5 1 0 -0.619950 -0.829547 2.078552 6 6 0 -1.454296 0.013198 -0.552404 7 1 0 -1.308577 0.217105 -1.615046 8 1 0 -2.087423 -0.891932 -0.493513 9 1 0 -1.987450 0.826121 -0.058862 10 6 0 0.765493 -1.234523 -0.563182 11 1 0 0.684402 -1.200715 -1.650011 12 1 0 1.791105 -1.061323 -0.231473 13 1 0 0.499626 -2.257722 -0.237493 14 17 0 1.294656 2.338338 -0.796767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473067 0.000000 3 H 2.150724 1.090323 0.000000 4 H 2.137943 1.091653 1.804580 0.000000 5 H 2.062787 1.106379 1.774247 1.759334 0.000000 6 C 1.473387 2.546918 3.473703 2.735488 2.885876 7 H 2.137514 3.430332 4.219205 3.617700 3.900302 8 H 2.063814 3.023591 3.977849 3.362524 2.961906 9 H 2.151293 2.690842 3.706388 2.436401 3.029823 10 C 1.473482 2.546271 2.693918 3.434930 3.010351 11 H 2.151048 3.473600 3.707799 4.225185 3.967529 12 H 2.137734 2.735491 2.438492 3.627745 3.347107 13 H 2.063033 2.883260 3.037730 3.897599 2.942312 14 Cl 3.204000 3.607180 3.675195 3.467413 4.687074 6 7 8 9 10 6 C 0.000000 7 H 1.091797 0.000000 8 H 1.106155 1.759091 0.000000 9 H 1.090266 1.803740 1.774999 0.000000 10 C 2.546446 2.741425 2.874257 3.475526 0.000000 11 H 2.693020 2.446099 3.019247 3.711955 1.090375 12 H 3.433689 3.627214 3.891059 4.227258 1.091746 13 H 3.012318 3.360360 2.936623 3.965796 1.106208 14 Cl 3.608701 3.456303 4.686690 3.688295 3.619380 11 12 13 14 11 H 0.000000 12 H 1.804570 0.000000 13 H 1.773870 1.760490 0.000000 14 Cl 3.691250 3.481912 4.697726 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): 4.4460685 1.7047077 1.7044212 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 209.2549555336 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.193237 -0.347461 0.118807 2 C 2 1.9255 1.100 -0.023661 -0.059598 1.553487 3 H 3 1.4430 1.100 1.008899 -0.151477 1.891397 4 H 4 1.4430 1.100 -0.453288 0.904468 1.832237 5 H 5 1.4430 1.100 -0.619950 -0.829547 2.078552 6 C 6 1.9255 1.100 -1.454296 0.013198 -0.552404 7 H 7 1.4430 1.100 -1.308577 0.217105 -1.615046 8 H 8 1.4430 1.100 -2.087423 -0.891932 -0.493513 9 H 9 1.4430 1.100 -1.987450 0.826121 -0.058862 10 C 10 1.9255 1.100 0.765493 -1.234523 -0.563182 11 H 11 1.4430 1.100 0.684402 -1.200715 -1.650011 12 H 12 1.4430 1.100 1.791105 -1.061323 -0.231473 13 H 13 1.4430 1.100 0.499626 -2.257722 -0.237493 14 Cl 14 1.9735 1.100 1.294656 2.338338 -0.796767 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.000851 -0.000349 0.000072 Rot= 1.000000 0.000123 -0.000036 0.000048 Ang= 0.02 deg. B after Tr= -0.061745 0.021817 -0.020137 Rot= 0.999817 0.004457 -0.008598 -0.016492 Ang= 2.19 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 3.77D-15 for 1210. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 707 571. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1210. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1200 1119. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -618.020265358 A.U. after 6 cycles NFock= 6 Conv=0.29D-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 0.004492299 0.008305336 -0.002935256 2 6 -0.000098820 -0.000000562 0.000129914 3 1 0.000039061 -0.000080281 -0.000074065 4 1 0.000033091 0.000050679 -0.000085712 5 1 0.000054555 0.000002352 -0.000025131 6 6 -0.000124191 -0.000082500 0.000176128 7 1 0.000109141 -0.000076770 -0.000012732 8 1 0.000051114 0.000028826 -0.000037881 9 1 0.000048638 0.000024225 0.000056673 10 6 -0.000028733 0.000029381 -0.000044133 11 1 -0.000079583 0.000045780 -0.000006456 12 1 -0.000037138 -0.000041234 0.000036545 13 1 0.000027919 -0.000034586 0.000068294 14 17 -0.004487352 -0.008170646 0.002753812 ------------------------------------------------------------------- Cartesian Forces: Max 0.008305336 RMS 0.002140397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009719953 RMS 0.001216151 Search for a local minimum. Step number 16 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 3 4 5 6 7 8 9 11 10 14 15 13 16 ITU= 0 0 0 -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00898 0.00000 0.00033 0.00341 0.01697 Eigenvalues --- 0.02478 0.04423 0.05102 0.05284 0.05567 Eigenvalues --- 0.05639 0.06634 0.14836 0.15682 0.15778 Eigenvalues --- 0.15926 0.15997 0.16048 0.16380 0.16831 Eigenvalues --- 0.17736 0.23130 0.24320 0.29833 0.30573 Eigenvalues --- 0.30707 0.33923 0.33940 0.34235 0.34285 Eigenvalues --- 0.34329 0.34360 0.34445 0.34954 0.35114 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.98206079D-03 EMin=-8.98203396D-03 I= 1 Eig= -8.98D-03 Dot1= 4.62D-06 I= 1 Stepn= 3.15D-01 RXN= 3.15D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.62D-06. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 3.15D-01 in eigenvector direction(s). Step.Grad= 8.73D-07. Quartic linear search produced a step of -0.01616. Iteration 1 RMS(Cart)= 0.04933404 RMS(Int)= 0.00119787 Iteration 2 RMS(Cart)= 0.00124984 RMS(Int)= 0.00013811 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013811 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 2.78369 -0.00006 0.00001 -0.01643 -0.01642 2.76727 R2 2.78430 -0.00018 0.00001 -0.01881 -0.01880 2.76550 R3 2.78448 -0.00010 0.00001 -0.02009 -0.02008 2.76440 R4 6.05468 -0.00972 0.00000 0.00000 -0.00000 6.05468 R5 2.06041 0.00001 -0.00000 0.00152 0.00152 2.06193 R6 2.06292 0.00001 -0.00000 0.00240 0.00240 2.06532 R7 2.09075 -0.00003 -0.00000 0.00053 0.00053 2.09128 R8 2.06320 0.00002 -0.00000 0.00233 0.00233 2.06553 R9 2.09033 -0.00005 -0.00000 -0.00110 -0.00110 2.08923 R10 2.06030 0.00001 -0.00000 0.00243 0.00243 2.06273 R11 2.06051 0.00001 -0.00000 0.00247 0.00246 2.06297 R12 2.06310 -0.00002 -0.00000 0.00268 0.00268 2.06578 R13 2.09043 0.00003 0.00000 0.00161 0.00161 2.09204 A1 2.08792 0.00005 0.00001 0.00373 0.00315 2.09106 A2 2.08693 -0.00002 -0.00000 0.00754 0.00697 2.09391 A3 1.63188 0.00000 0.00001 -0.05547 -0.05541 1.57647 A4 2.08679 -0.00004 -0.00000 0.00095 0.00035 2.08715 A5 1.63293 0.00003 -0.00003 -0.02266 -0.02272 1.61021 A6 1.64109 -0.00002 0.00002 0.02307 0.02323 1.66431 A7 1.97620 -0.00011 -0.00001 -0.01183 -0.01191 1.96430 A8 1.95624 -0.00007 0.00000 -0.00717 -0.00725 1.94899 A9 1.83815 0.00000 -0.00000 0.00984 0.00986 1.84800 A10 1.94764 0.00010 0.00001 -0.00112 -0.00125 1.94639 A11 1.88040 0.00002 -0.00001 -0.00037 -0.00035 1.88005 A12 1.85594 0.00007 0.00001 0.01346 0.01347 1.86941 A13 1.95506 -0.00018 -0.00001 -0.01268 -0.01275 1.94230 A14 1.83935 0.00002 -0.00000 0.01865 0.01868 1.85803 A15 1.97668 -0.00003 0.00000 -0.00944 -0.00953 1.96715 A16 1.85567 0.00002 -0.00001 -0.00560 -0.00553 1.85014 A17 1.94615 0.00013 0.00001 0.00066 0.00050 1.94665 A18 1.88191 0.00005 0.00000 0.01086 0.01086 1.89277 A19 1.97608 -0.00010 -0.00000 -0.00229 -0.00229 1.97379 A20 1.95531 -0.00001 -0.00001 -0.00105 -0.00105 1.95426 A21 1.83816 0.00003 0.00001 -0.00081 -0.00080 1.83736 A22 1.94743 0.00007 0.00000 0.00174 0.00174 1.94917 A23 1.87996 0.00006 0.00001 0.00543 0.00544 1.88540 A24 1.85779 -0.00004 -0.00001 -0.00291 -0.00292 1.85486 D1 -2.90956 -0.00004 0.00000 0.08786 0.08786 -2.82170 D2 -0.68738 -0.00005 0.00002 0.07032 0.07042 -0.61696 D3 1.32335 -0.00001 0.00002 0.08844 0.08851 1.41186 D4 0.45445 -0.00002 -0.00000 0.02557 0.02543 0.47987 D5 2.67663 -0.00003 0.00001 0.00804 0.00799 2.68461 D6 -1.59583 0.00001 0.00002 0.02616 0.02608 -1.56975 D7 -1.23221 0.00000 -0.00003 0.03000 0.02999 -1.20222 D8 0.98997 -0.00001 -0.00002 0.01247 0.01255 1.00251 D9 3.00069 0.00003 -0.00001 0.03059 0.03064 3.03134 D10 2.65082 0.00003 0.00002 -0.00517 -0.00505 2.64578 D11 -1.62185 -0.00002 0.00000 -0.00733 -0.00731 -1.62916 D12 0.43128 0.00003 0.00001 0.01252 0.01252 0.44380 D13 -0.71317 0.00001 0.00002 0.05795 0.05799 -0.65518 D14 1.29735 -0.00004 0.00001 0.05579 0.05573 1.35308 D15 -2.93271 0.00002 0.00001 0.07564 0.07556 -2.85715 D16 0.97409 0.00000 0.00002 0.07166 0.07175 1.04584 D17 2.98460 -0.00005 0.00001 0.06950 0.06949 3.05409 D18 -1.24546 0.00001 0.00001 0.08935 0.08932 -1.15614 D19 -2.91414 0.00001 -0.00001 -0.02044 -0.02043 -2.93457 D20 -0.69314 0.00001 -0.00001 -0.02085 -0.02085 -0.71398 D21 1.31934 -0.00002 -0.00002 -0.02529 -0.02529 1.29405 D22 0.44972 0.00001 -0.00002 -0.08304 -0.08308 0.36665 D23 2.67073 0.00002 -0.00002 -0.08345 -0.08349 2.58723 D24 -1.59998 -0.00002 -0.00003 -0.08789 -0.08794 -1.68792 D25 -1.23281 -0.00000 0.00001 -0.07028 -0.07026 -1.30307 D26 0.98820 -0.00000 0.00001 -0.07069 -0.07068 0.91752 D27 3.00067 -0.00003 0.00000 -0.07514 -0.07512 2.92555 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.199841 0.001800 NO RMS Displacement 0.049557 0.001200 NO Predicted change in Energy=-4.531468D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.205672 -0.377317 0.120855 2 6 0 -0.024487 -0.062545 1.539480 3 1 0 1.021328 -0.106561 1.847533 4 1 0 -0.479605 0.895938 1.801502 5 1 0 -0.572819 -0.846295 2.096044 6 6 0 -1.441570 0.012868 -0.558828 7 1 0 -1.270993 0.184671 -1.624709 8 1 0 -2.121846 -0.856309 -0.495198 9 1 0 -1.929324 0.868435 -0.088104 10 6 0 0.749543 -1.249863 -0.561918 11 1 0 0.632424 -1.246541 -1.647290 12 1 0 1.780490 -1.038211 -0.266346 13 1 0 0.525245 -2.270442 -0.196278 14 17 0 1.253585 2.357103 -0.691016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464379 0.000000 3 H 2.135474 1.091129 0.000000 4 H 2.126215 1.092922 1.805526 0.000000 5 H 2.063034 1.106660 1.774899 1.769412 0.000000 6 C 1.463441 2.533122 3.445388 2.697471 2.922539 7 H 2.120786 3.409836 4.170853 3.587634 3.923562 8 H 2.068981 3.028018 3.991247 3.322974 3.018960 9 H 2.136946 2.672855 3.661099 2.381817 3.090454 10 C 1.462858 2.534703 2.680758 3.420676 2.996043 11 H 2.141096 3.462497 3.696565 4.209632 3.952893 12 H 2.128742 2.733289 2.431621 3.622838 3.340027 13 H 2.053956 2.861795 3.017556 3.876444 2.913534 14 Cl 3.204000 3.530336 3.545111 3.369213 4.622252 6 7 8 9 10 6 C 0.000000 7 H 1.093030 0.000000 8 H 1.105573 1.755958 0.000000 9 H 1.091549 1.806125 1.782564 0.000000 10 C 2.528928 2.696290 2.899002 3.447900 0.000000 11 H 2.659382 2.381569 3.010914 3.669705 1.091678 12 H 3.401761 3.556984 3.913270 4.174899 1.093165 13 H 3.035343 3.360724 3.015993 3.986121 1.107061 14 Cl 3.574461 3.459008 4.664536 3.565185 3.644301 11 12 13 14 11 H 0.000000 12 H 1.807890 0.000000 13 H 1.779129 1.760381 0.000000 14 Cl 3.779756 3.462099 4.710565 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): 4.4986176 1.7279710 1.7263119 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 210.3715854764 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.205672 -0.377317 0.120855 2 C 2 1.9255 1.100 -0.024487 -0.062545 1.539480 3 H 3 1.4430 1.100 1.021328 -0.106561 1.847533 4 H 4 1.4430 1.100 -0.479605 0.895938 1.801502 5 H 5 1.4430 1.100 -0.572819 -0.846295 2.096044 6 C 6 1.9255 1.100 -1.441570 0.012868 -0.558828 7 H 7 1.4430 1.100 -1.270993 0.184671 -1.624709 8 H 8 1.4430 1.100 -2.121846 -0.856309 -0.495198 9 H 9 1.4430 1.100 -1.929324 0.868435 -0.088104 10 C 10 1.9255 1.100 0.749543 -1.249863 -0.561918 11 H 11 1.4430 1.100 0.632424 -1.246541 -1.647290 12 H 12 1.4430 1.100 1.780490 -1.038211 -0.266346 13 H 13 1.4430 1.100 0.525245 -2.270442 -0.196278 14 Cl 14 1.9735 1.100 1.253585 2.357103 -0.691016 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.47D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.022425 -0.008811 0.036214 Rot= 0.999929 -0.010240 0.004356 -0.004265 Ang= -1.37 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= 4385043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1207. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1207 1093. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1183. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1207 1093. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -618.019719936 A.U. after 11 cycles NFock= 11 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 0.006001061 0.012872324 -0.003798023 2 6 0.000786247 0.001137050 0.005204050 3 1 -0.000641018 -0.000369964 0.000933884 4 1 0.000478644 -0.001554054 0.000713936 5 1 -0.000009951 0.000369669 0.000025173 6 6 -0.004472600 0.002331431 -0.003511603 7 1 -0.000934062 0.000350404 0.000504619 8 1 -0.000164919 -0.000204156 0.000875790 9 1 -0.000931218 -0.001461773 -0.000648275 10 6 0.002847076 -0.004867112 -0.002528162 11 1 0.000656094 -0.000497139 0.000981117 12 1 -0.000588420 -0.000484351 -0.000041602 13 1 0.000773068 -0.000016711 -0.000518430 14 17 -0.003800004 -0.007605616 0.001807527 ------------------------------------------------------------------- Cartesian Forces: Max 0.012872324 RMS 0.003124207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008679630 RMS 0.001979686 Search for a local minimum. Step number 17 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 14 15 13 17 16 ITU= 0 0 0 0 -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00033 0.00257 0.01274 0.01728 Eigenvalues --- 0.02528 0.04608 0.05175 0.05310 0.05560 Eigenvalues --- 0.05740 0.06767 0.15042 0.15681 0.15807 Eigenvalues --- 0.15942 0.16035 0.16049 0.16422 0.16840 Eigenvalues --- 0.17921 0.23786 0.24873 0.30367 0.30772 Eigenvalues --- 0.33563 0.33928 0.34197 0.34280 0.34330 Eigenvalues --- 0.34362 0.34423 0.34675 0.35069 0.51845 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64419637D-05 EMin= 5.15113400D-06 Quartic linear search produced a step of -0.99556. Iteration 1 RMS(Cart)= 0.08757993 RMS(Int)= 0.00649626 Iteration 2 RMS(Cart)= 0.00736549 RMS(Int)= 0.00048181 Iteration 3 RMS(Cart)= 0.00004171 RMS(Int)= 0.00048041 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00048041 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 2.76727 0.00665 0.01635 -0.00832 0.00803 2.77530 R2 2.76550 0.00705 0.01871 -0.01545 0.00326 2.76877 R3 2.76440 0.00690 0.01999 -0.00951 0.01048 2.77488 R4 6.05468 -0.00868 0.00000 0.00000 0.00000 6.05468 R5 2.06193 -0.00034 -0.00151 0.00088 -0.00064 2.06130 R6 2.06532 -0.00139 -0.00239 0.00024 -0.00215 2.06318 R7 2.09128 -0.00024 -0.00053 0.00001 -0.00052 2.09077 R8 2.06553 -0.00058 -0.00232 -0.00157 -0.00389 2.06163 R9 2.08923 0.00032 0.00109 0.00302 0.00411 2.09334 R10 2.06273 -0.00101 -0.00242 0.00197 -0.00044 2.06229 R11 2.06297 -0.00105 -0.00245 -0.00054 -0.00299 2.05998 R12 2.06578 -0.00065 -0.00267 0.00213 -0.00054 2.06525 R13 2.09204 -0.00032 -0.00160 0.00148 -0.00012 2.09192 A1 2.09106 0.00036 -0.00313 -0.00836 -0.01332 2.07774 A2 2.09391 -0.00148 -0.00694 -0.00884 -0.01757 2.07634 A3 1.57647 0.00086 0.05516 0.00113 0.05701 1.63348 A4 2.08715 0.00096 -0.00035 0.00769 0.00509 2.09224 A5 1.61021 0.00030 0.02262 0.01617 0.03885 1.64906 A6 1.66431 -0.00016 -0.02312 0.04189 0.01876 1.68308 A7 1.96430 0.00116 0.01185 -0.00459 0.00727 1.97156 A8 1.94899 0.00124 0.00721 0.00086 0.00808 1.95707 A9 1.84800 -0.00032 -0.00982 -0.00190 -0.01172 1.83628 A10 1.94639 -0.00087 0.00125 0.00425 0.00551 1.95189 A11 1.88005 -0.00063 0.00034 -0.00259 -0.00226 1.87779 A12 1.86941 -0.00073 -0.01341 0.00394 -0.00946 1.85994 A13 1.94230 0.00134 0.01270 0.01363 0.02626 1.96856 A14 1.85803 -0.00126 -0.01860 -0.01480 -0.03350 1.82453 A15 1.96715 0.00146 0.00949 -0.00552 0.00365 1.97080 A16 1.85014 0.00012 0.00550 0.00911 0.01482 1.86496 A17 1.94665 -0.00104 -0.00049 0.00842 0.00769 1.95434 A18 1.89277 -0.00078 -0.01082 -0.01196 -0.02316 1.86961 A19 1.97379 0.00091 0.00228 0.00988 0.01216 1.98595 A20 1.95426 -0.00018 0.00105 -0.01047 -0.00945 1.94481 A21 1.83736 0.00111 0.00080 -0.00579 -0.00506 1.83230 A22 1.94917 -0.00043 -0.00173 0.00199 0.00028 1.94945 A23 1.88540 -0.00079 -0.00541 0.01683 0.01138 1.89678 A24 1.85486 -0.00066 0.00291 -0.01323 -0.01043 1.84443 D1 -2.82170 -0.00108 -0.08747 -0.11822 -0.20515 -3.02685 D2 -0.61696 -0.00032 -0.07010 -0.11548 -0.18505 -0.80202 D3 1.41186 -0.00074 -0.08812 -0.11146 -0.19905 1.21280 D4 0.47987 -0.00003 -0.02531 -0.05072 -0.07657 0.40331 D5 2.68461 0.00074 -0.00795 -0.04798 -0.05647 2.62815 D6 -1.56975 0.00031 -0.02597 -0.04396 -0.07047 -1.64022 D7 -1.20222 -0.00023 -0.02986 -0.09921 -0.12905 -1.33128 D8 1.00251 0.00053 -0.01249 -0.09646 -0.10895 0.89356 D9 3.03134 0.00010 -0.03051 -0.09244 -0.12295 2.90838 D10 2.64578 0.00096 0.00502 0.21288 0.21813 2.86391 D11 -1.62916 0.00106 0.00728 0.22222 0.22944 -1.39972 D12 0.44380 0.00012 -0.01247 0.19500 0.18269 0.62649 D13 -0.65518 -0.00032 -0.05773 0.14413 0.08625 -0.56893 D14 1.35308 -0.00021 -0.05548 0.15346 0.09755 1.45063 D15 -2.85715 -0.00115 -0.07522 0.12624 0.05081 -2.80634 D16 1.04584 -0.00022 -0.07144 0.20276 0.13159 1.17743 D17 3.05409 -0.00012 -0.06918 0.21209 0.14290 -3.08619 D18 -1.15614 -0.00105 -0.08893 0.18487 0.09615 -1.05998 D19 -2.93457 -0.00050 0.02034 -0.15012 -0.12981 -3.06438 D20 -0.71398 -0.00048 0.02075 -0.14801 -0.12734 -0.84132 D21 1.29405 -0.00072 0.02518 -0.17213 -0.14698 1.14707 D22 0.36665 0.00061 0.08271 -0.08130 0.00158 0.36823 D23 2.58723 0.00062 0.08312 -0.07919 0.00405 2.59129 D24 -1.68792 0.00039 0.08755 -0.10331 -0.01559 -1.70351 D25 -1.30307 0.00021 0.06995 -0.12550 -0.05565 -1.35871 D26 0.91752 0.00023 0.07036 -0.12339 -0.05317 0.86435 D27 2.92555 -0.00000 0.07479 -0.14751 -0.07281 2.85274 Item Value Threshold Converged? Maximum Force 0.007050 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.316737 0.001800 NO RMS Displacement 0.090395 0.001200 NO Predicted change in Energy=-1.976646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178543 -0.327483 0.092841 2 6 0 -0.037517 -0.090716 1.535380 3 1 0 0.974088 -0.274171 1.899833 4 1 0 -0.401767 0.896107 1.827782 5 1 0 -0.705624 -0.829185 2.017445 6 6 0 -1.441847 0.017152 -0.564433 7 1 0 -1.353626 0.065346 -1.650762 8 1 0 -2.115620 -0.831465 -0.334247 9 1 0 -1.904242 0.915520 -0.152005 10 6 0 0.775307 -1.219932 -0.577913 11 1 0 0.640187 -1.275863 -1.658153 12 1 0 1.806550 -0.974635 -0.311911 13 1 0 0.584486 -2.220523 -0.144501 14 17 0 1.274468 2.414781 -0.703629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468627 0.000000 3 H 2.143973 1.090792 0.000000 4 H 2.134718 1.091786 1.807683 0.000000 5 H 2.057576 1.106385 1.772937 1.762082 0.000000 6 C 1.465168 2.528437 3.463267 2.752639 2.815032 7 H 2.138992 3.450797 4.259137 3.700874 3.830905 8 H 2.046623 2.891837 3.853308 3.255175 2.741997 9 H 2.140804 2.710064 3.729637 2.485431 3.031039 10 C 1.468403 2.530182 2.659550 3.413282 3.013590 11 H 2.153074 3.473113 3.711354 4.237319 3.939639 12 H 2.126788 2.755791 2.464844 3.599254 3.429005 13 H 2.054786 2.782978 2.849453 3.817850 2.876494 14 Cl 3.204000 3.607213 3.754824 3.394728 4.674219 6 7 8 9 10 6 C 0.000000 7 H 1.090970 0.000000 8 H 1.107748 1.765818 0.000000 9 H 1.091316 1.808935 1.769137 0.000000 10 C 2.538962 2.708376 2.927070 3.452758 0.000000 11 H 2.683836 2.402954 3.089448 3.680321 1.090094 12 H 3.405803 3.586196 3.924846 4.167522 1.092882 13 H 3.047877 3.354146 3.042377 4.003572 1.106996 14 Cl 3.625791 3.650176 4.708210 3.557565 3.670981 11 12 13 14 11 H 0.000000 12 H 1.806519 0.000000 13 H 1.785112 1.753198 0.000000 14 Cl 3.864490 3.453215 4.719612 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): 4.4953149 1.6899508 1.6858875 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 209.2738767362 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.178543 -0.327483 0.092841 2 C 2 1.9255 1.100 -0.037517 -0.090716 1.535380 3 H 3 1.4430 1.100 0.974088 -0.274171 1.899833 4 H 4 1.4430 1.100 -0.401767 0.896107 1.827782 5 H 5 1.4430 1.100 -0.705624 -0.829185 2.017445 6 C 6 1.9255 1.100 -1.441847 0.017152 -0.564433 7 H 7 1.4430 1.100 -1.353626 0.065346 -1.650762 8 H 8 1.4430 1.100 -2.115620 -0.831465 -0.334247 9 H 9 1.4430 1.100 -1.904242 0.915520 -0.152005 10 C 10 1.9255 1.100 0.775307 -1.219932 -0.577913 11 H 11 1.4430 1.100 0.640187 -1.275863 -1.658153 12 H 12 1.4430 1.100 1.806550 -0.974635 -0.311911 13 H 13 1.4430 1.100 0.584486 -2.220523 -0.144501 14 Cl 14 1.9735 1.100 1.274468 2.414781 -0.703629 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.75D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.000729 0.033502 0.013615 Rot= 0.999893 -0.012349 0.005019 -0.006027 Ang= -1.68 deg. B after Tr= 0.023128 0.042619 -0.022337 Rot= 0.999996 -0.002043 0.000597 -0.001722 Ang= -0.31 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 3.77D-15 for 1212. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 698 557. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1212. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-14 for 852 668. Error on total polarization charges = 0.00958 SCF Done: E(RB3LYP) = -618.019611835 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 0.002246967 0.002494224 -0.001111044 2 6 0.002070499 0.000854284 0.003668151 3 1 -0.000072587 0.001363098 0.000395708 4 1 0.000098962 -0.000047542 0.000381776 5 1 0.000162887 0.000840231 -0.000090681 6 6 -0.002802871 0.002552884 -0.003019800 7 1 -0.000276532 0.000875031 0.000088166 8 1 0.000220479 0.000593573 -0.000438626 9 1 -0.000514003 -0.000275777 -0.000198141 10 6 0.002213455 -0.000762409 -0.000914598 11 1 0.000390988 0.000202929 0.000177184 12 1 0.000350903 -0.000186937 -0.000274455 13 1 0.000412735 0.000327548 -0.000908241 14 17 -0.004501882 -0.008831136 0.002244601 ------------------------------------------------------------------- Cartesian Forces: Max 0.008831136 RMS 0.002014134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010158091 RMS 0.001711596 Search for a local minimum. Step number 18 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 Iteration 1 RMS(Cart)= 0.08770036 RMS(Int)= 0.00609686 Iteration 2 RMS(Cart)= 0.00710005 RMS(Int)= 0.00003245 Iteration 3 RMS(Cart)= 0.00004002 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 14 15 13 17 16 DE= 5.45D-04 DEPred=-1.98D-05 R=-2.76D+01 Trust test=-2.76D+01 RLast= 3.15D-01 DXMaxT set to 6.31D-02 ITU= -1 0 0 0 0 -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99556. Iteration 1 RMS(Cart)= 0.04905752 RMS(Int)= 0.00131289 Iteration 2 RMS(Cart)= 0.00123520 RMS(Int)= 0.00057484 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00057484 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 2.76727 0.00665 0.01635 0.00000 0.02437 2.79165 R2 2.76550 0.00705 0.01871 0.00000 0.02198 2.78748 R3 2.76440 0.00690 0.01999 0.00000 0.03047 2.79487 R4 6.05468 -0.00868 0.00000 0.00000 0.00000 6.05468 R5 2.06193 -0.00034 -0.00151 0.00000 -0.00215 2.05978 R6 2.06532 -0.00139 -0.00239 0.00000 -0.00453 2.06079 R7 2.09128 -0.00024 -0.00053 0.00000 -0.00105 2.09024 R8 2.06553 -0.00058 -0.00232 0.00000 -0.00621 2.05931 R9 2.08923 0.00032 0.00109 0.00000 0.00520 2.09443 R10 2.06273 -0.00101 -0.00242 0.00000 -0.00286 2.05987 R11 2.06297 -0.00105 -0.00245 0.00000 -0.00545 2.05753 R12 2.06578 -0.00065 -0.00267 0.00000 -0.00321 2.06258 R13 2.09204 -0.00032 -0.00160 0.00000 -0.00173 2.09031 A1 2.09106 0.00036 -0.00313 0.00000 -0.01886 2.07220 A2 2.09391 -0.00148 -0.00694 0.00000 -0.02676 2.06714 A3 1.57647 0.00086 0.05516 0.00000 0.11266 1.68913 A4 2.08715 0.00096 -0.00035 0.00000 0.00207 2.08921 A5 1.61021 0.00030 0.02262 0.00000 0.06173 1.67194 A6 1.66431 -0.00016 -0.02312 0.00000 -0.00391 1.66041 A7 1.96430 0.00116 0.01185 0.00000 0.01899 1.98328 A8 1.94899 0.00124 0.00721 0.00000 0.01514 1.96413 A9 1.84800 -0.00032 -0.00982 0.00000 -0.02148 1.82652 A10 1.94639 -0.00087 0.00125 0.00000 0.00649 1.95287 A11 1.88005 -0.00063 0.00034 0.00000 -0.00184 1.87821 A12 1.86941 -0.00073 -0.01341 0.00000 -0.02285 1.84656 A13 1.94230 0.00134 0.01270 0.00000 0.03874 1.98104 A14 1.85803 -0.00126 -0.01860 0.00000 -0.05203 1.80600 A15 1.96715 0.00146 0.00949 0.00000 0.01274 1.97989 A16 1.85014 0.00012 0.00550 0.00000 0.02063 1.87076 A17 1.94665 -0.00104 -0.00049 0.00000 0.00667 1.95332 A18 1.89277 -0.00078 -0.01082 0.00000 -0.03414 1.85863 A19 1.97379 0.00091 0.00228 0.00000 0.01444 1.98823 A20 1.95426 -0.00018 0.00105 0.00000 -0.00838 1.94587 A21 1.83736 0.00111 0.00080 0.00000 -0.00424 1.83312 A22 1.94917 -0.00043 -0.00173 0.00000 -0.00145 1.94772 A23 1.88540 -0.00079 -0.00541 0.00000 0.00597 1.89137 A24 1.85486 -0.00066 0.00291 0.00000 -0.00748 1.84738 D1 -2.82170 -0.00108 -0.08747 0.00000 -0.29230 -3.11400 D2 -0.61696 -0.00032 -0.07010 0.00000 -0.25468 -0.87164 D3 1.41186 -0.00074 -0.08812 0.00000 -0.28675 1.12510 D4 0.47987 -0.00003 -0.02531 0.00000 -0.10250 0.37737 D5 2.68461 0.00074 -0.00795 0.00000 -0.06488 2.61973 D6 -1.56975 0.00031 -0.02597 0.00000 -0.09696 -1.66671 D7 -1.20222 -0.00023 -0.02986 0.00000 -0.15886 -1.36108 D8 1.00251 0.00053 -0.01249 0.00000 -0.12124 0.88128 D9 3.03134 0.00010 -0.03051 0.00000 -0.15331 2.87802 D10 2.64578 0.00096 0.00502 0.00000 0.22345 2.86923 D11 -1.62916 0.00106 0.00728 0.00000 0.23668 -1.39248 D12 0.44380 0.00012 -0.01247 0.00000 0.17024 0.61404 D13 -0.65518 -0.00032 -0.05773 0.00000 0.02853 -0.62665 D14 1.35308 -0.00021 -0.05548 0.00000 0.04175 1.39482 D15 -2.85715 -0.00115 -0.07522 0.00000 -0.02469 -2.88184 D16 1.04584 -0.00022 -0.07144 0.00000 0.06047 1.10631 D17 -3.22909 -0.00012 -0.06918 0.00000 0.07369 3.12778 D18 -1.15614 -0.00105 -0.08893 0.00000 0.00725 -1.14888 D19 -2.93457 -0.00050 0.02034 0.00000 -0.10944 -3.04401 D20 -0.71398 -0.00048 0.02075 0.00000 -0.10654 -0.82052 D21 1.29405 -0.00072 0.02518 0.00000 -0.12178 1.17227 D22 0.36665 0.00061 0.08271 0.00000 0.08421 0.45085 D23 2.58723 0.00062 0.08312 0.00000 0.08711 2.67434 D24 -1.68792 0.00039 0.08755 0.00000 0.07187 -1.61605 D25 -1.30307 0.00021 0.06995 0.00000 0.01435 -1.28871 D26 0.91752 0.00023 0.07036 0.00000 0.01725 0.93477 D27 2.92555 -0.00000 0.07479 0.00000 0.00202 2.92757 Item Value Threshold Converged? Maximum Force 0.005387 0.000450 NO RMS Force 0.001157 0.000300 NO Maximum Displacement 0.196740 0.001800 NO RMS Displacement 0.048868 0.001200 NO Predicted change in Energy=-5.956688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.166599 -0.296589 0.091410 2 6 0 -0.037396 -0.088874 1.548293 3 1 0 0.954457 -0.320502 1.936436 4 1 0 -0.375883 0.899431 1.861216 5 1 0 -0.748704 -0.807031 1.997470 6 6 0 -1.453324 0.016944 -0.558105 7 1 0 -1.385011 0.094781 -1.642915 8 1 0 -2.079424 -0.869240 -0.332128 9 1 0 -1.962429 0.875391 -0.119853 10 6 0 0.790587 -1.203570 -0.578338 11 1 0 0.690222 -1.228927 -1.662202 12 1 0 1.818112 -0.995331 -0.274804 13 1 0 0.556890 -2.209882 -0.183012 14 17 0 1.314802 2.398332 -0.807740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477277 0.000000 3 H 2.159041 1.089990 0.000000 4 H 2.146270 1.090522 1.806570 0.000000 5 H 2.057295 1.106105 1.772341 1.752019 0.000000 6 C 1.475071 2.540268 3.483391 2.791554 2.776037 7 H 2.155361 3.468948 4.296199 3.734264 3.804017 8 H 2.041130 2.883545 3.827784 3.292568 2.683600 9 H 2.154802 2.723650 3.763868 2.538176 2.964241 10 C 1.478980 2.539816 2.670347 3.425593 3.026788 11 H 2.162996 3.483737 3.720921 4.252170 3.954959 12 H 2.135750 2.754679 2.467970 3.600876 3.433253 13 H 2.063840 2.801655 2.867033 3.836243 2.902941 14 Cl 3.204000 3.683140 3.879743 3.496919 4.733034 6 7 8 9 10 6 C 0.000000 7 H 1.089742 0.000000 8 H 1.108327 1.769098 0.000000 9 H 1.090038 1.806234 1.761388 0.000000 10 C 2.554448 2.748139 2.899889 3.480142 0.000000 11 H 2.714040 2.461537 3.093446 3.720692 1.088797 12 H 3.436168 3.649667 3.899996 4.220912 1.091468 13 H 3.023311 3.348696 2.961369 3.983700 1.106147 14 Cl 3.660034 3.645937 4.735399 3.678693 3.647071 11 12 13 14 11 H 0.000000 12 H 1.803213 0.000000 13 H 1.779903 1.753351 0.000000 14 Cl 3.778520 3.471929 4.711725 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): 4.4550347 1.6681661 1.6628194 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 208.2278123198 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.166599 -0.296589 0.091410 2 C 2 1.9255 1.100 -0.037396 -0.088874 1.548293 3 H 3 1.4430 1.100 0.954457 -0.320502 1.936436 4 H 4 1.4430 1.100 -0.375883 0.899431 1.861216 5 H 5 1.4430 1.100 -0.748704 -0.807031 1.997470 6 C 6 1.9255 1.100 -1.453324 0.016944 -0.558105 7 H 7 1.4430 1.100 -1.385011 0.094781 -1.642915 8 H 8 1.4430 1.100 -2.079424 -0.869240 -0.332128 9 H 9 1.4430 1.100 -1.962429 0.875391 -0.119853 10 C 10 1.9255 1.100 0.790587 -1.203570 -0.578338 11 H 11 1.4430 1.100 0.690222 -1.228927 -1.662202 12 H 12 1.4430 1.100 1.818112 -0.995331 -0.274804 13 H 13 1.4430 1.100 0.556890 -2.209882 -0.183012 14 Cl 14 1.9735 1.100 1.314802 2.398332 -0.807740 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.022889 0.043204 -0.022311 Rot= 0.999995 -0.002396 0.000886 -0.002027 Ang= -0.37 deg. B after Tr= 0.021736 0.009517 -0.035094 Rot= 0.999933 0.010001 -0.004187 0.004042 Ang= 1.33 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 1202. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 727 458. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1202. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1062 678. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -618.019064625 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000868535 -0.002743347 -0.000532839 2 6 0.000302077 -0.000029071 -0.000884729 3 1 0.000776835 0.001640820 -0.000602296 4 1 0.000084484 0.001609238 -0.000145909 5 1 0.000418721 0.000505438 0.000012742 6 6 0.001481182 0.000982214 0.000827265 7 1 0.000680464 0.000362236 -0.000470716 8 1 0.000295544 0.000679096 -0.001482625 9 1 0.000307665 0.001200965 0.000279531 10 6 -0.000323721 0.004011370 0.001123850 11 1 -0.000271241 0.000587827 -0.000779980 12 1 0.000905810 0.000152825 -0.000174894 13 1 -0.000336186 0.000350834 -0.000289252 14 17 -0.005190167 -0.009310445 0.003119851 ------------------------------------------------------------------- Cartesian Forces: Max 0.009310445 RMS 0.002001211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011106426 RMS 0.001728743 Search for a local minimum. Step number 19 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 14 15 13 17 19 16 ITU= 0 -1 0 0 0 0 -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99470. Iteration 1 RMS(Cart)= 0.08748968 RMS(Int)= 0.00600690 Iteration 2 RMS(Cart)= 0.00693659 RMS(Int)= 0.00003072 Iteration 3 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 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 2.79165 -0.00093 -0.00791 0.00000 -0.00791 2.78374 R2 2.78748 -0.00136 -0.00316 0.00000 -0.00316 2.78432 R3 2.79487 -0.00309 -0.01034 0.00000 -0.01034 2.78453 R4 6.05468 -0.01111 0.00000 0.00000 0.00000 6.05468 R5 2.05978 0.00014 0.00063 0.00000 0.00063 2.06041 R6 2.06079 0.00140 0.00212 0.00000 0.00212 2.06291 R7 2.09024 -0.00060 0.00051 0.00000 0.00051 2.09075 R8 2.05931 0.00054 0.00386 0.00000 0.00386 2.06318 R9 2.09443 -0.00100 -0.00408 0.00000 -0.00408 2.09035 R10 2.05987 0.00090 0.00043 0.00000 0.00043 2.06030 R11 2.05753 0.00078 0.00297 0.00000 0.00297 2.06049 R12 2.06258 0.00084 0.00052 0.00000 0.00052 2.06310 R13 2.09031 -0.00035 0.00011 0.00000 0.00011 2.09043 A1 2.07220 0.00057 0.01563 0.00000 0.01565 2.08785 A2 2.06714 0.00120 0.01968 0.00000 0.01970 2.08684 A3 1.68913 -0.00106 -0.05695 0.00000 -0.05695 1.63218 A4 2.08921 -0.00096 -0.00240 0.00000 -0.00239 2.08682 A5 1.67194 -0.00086 -0.03880 0.00000 -0.03880 1.63313 A6 1.66041 -0.00040 -0.01922 0.00000 -0.01922 1.64119 A7 1.98328 -0.00057 -0.00704 0.00000 -0.00704 1.97624 A8 1.96413 -0.00094 -0.00785 0.00000 -0.00785 1.95628 A9 1.82652 0.00099 0.01156 0.00000 0.01156 1.83808 A10 1.95287 -0.00003 -0.00520 0.00000 -0.00520 1.94767 A11 1.87821 0.00054 0.00217 0.00000 0.00217 1.88039 A12 1.84656 0.00023 0.00933 0.00000 0.00933 1.85589 A13 1.98104 -0.00105 -0.02585 0.00000 -0.02585 1.95520 A14 1.80600 0.00159 0.03317 0.00000 0.03317 1.83917 A15 1.97989 -0.00069 -0.00319 0.00000 -0.00319 1.97670 A16 1.87076 -0.00040 -0.01502 0.00000 -0.01502 1.85574 A17 1.95332 0.00045 -0.00712 0.00000 -0.00712 1.94619 A18 1.85863 0.00030 0.02316 0.00000 0.02316 1.88179 A19 1.98823 -0.00095 -0.01208 0.00000 -0.01208 1.97615 A20 1.94587 0.00064 0.00939 0.00000 0.00939 1.95526 A21 1.83312 -0.00017 0.00502 0.00000 0.00502 1.83814 A22 1.94772 -0.00001 -0.00029 0.00000 -0.00029 1.94743 A23 1.89137 0.00036 -0.01134 0.00000 -0.01134 1.88003 A24 1.84738 0.00019 0.01035 0.00000 0.01035 1.85773 D1 -3.11400 0.00229 0.20336 0.00000 0.20336 -2.91064 D2 -0.87164 0.00091 0.18329 0.00000 0.18329 -0.68836 D3 1.12510 0.00131 0.19719 0.00000 0.19719 1.32229 D4 0.37737 -0.00001 0.07667 0.00000 0.07667 0.45404 D5 2.61973 -0.00139 0.05660 0.00000 0.05660 2.67633 D6 -1.66671 -0.00099 0.07050 0.00000 0.07050 -1.59620 D7 -1.36108 0.00080 0.12819 0.00000 0.12819 -1.23290 D8 0.88128 -0.00057 0.10811 0.00000 0.10811 0.98939 D9 2.87802 -0.00017 0.12202 0.00000 0.12202 3.00004 D10 2.86923 -0.00195 -0.21725 0.00000 -0.21725 2.65198 D11 -1.39248 -0.00198 -0.22815 0.00000 -0.22815 -1.62063 D12 0.61404 -0.00101 -0.18179 0.00000 -0.18179 0.43225 D13 -0.62665 0.00083 -0.08606 0.00000 -0.08606 -0.71271 D14 1.39482 0.00080 -0.09696 0.00000 -0.09696 1.29787 D15 -2.88184 0.00177 -0.05060 0.00000 -0.05060 -2.93244 D16 1.10631 -0.00035 -0.13152 0.00000 -0.13152 0.97478 D17 3.12778 -0.00037 -0.14242 0.00000 -0.14242 2.98536 D18 -1.14888 0.00060 -0.09606 0.00000 -0.09607 -1.24495 D19 -3.04401 0.00139 0.12919 0.00000 0.12919 -2.91483 D20 -0.82052 0.00114 0.12671 0.00000 0.12671 -0.69381 D21 1.17227 0.00158 0.14629 0.00000 0.14629 1.31856 D22 0.45085 -0.00125 -0.00112 0.00000 -0.00112 0.44973 D23 2.67434 -0.00150 -0.00359 0.00000 -0.00359 2.67075 D24 -1.61605 -0.00107 0.01598 0.00000 0.01598 -1.60007 D25 -1.28871 0.00017 0.05561 0.00000 0.05561 -1.23310 D26 0.93477 -0.00008 0.05314 0.00000 0.05314 0.98791 D27 2.92757 0.00036 0.07272 0.00000 0.07272 3.00029 Item Value Threshold Converged? Maximum Force 0.003091 0.000450 NO RMS Force 0.001038 0.000300 NO Maximum Displacement 0.317401 0.001800 NO RMS Displacement 0.089973 0.001200 NO Predicted change in Energy=-6.297916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.193077 -0.347220 0.118606 2 6 0 -0.024565 -0.060200 1.553603 3 1 0 1.007687 -0.152541 1.892323 4 1 0 -0.454228 0.903768 1.832612 5 1 0 -0.621472 -0.830325 2.077702 6 6 0 -1.454070 0.012950 -0.553013 7 1 0 -1.308293 0.216622 -1.615681 8 1 0 -2.086881 -0.892398 -0.493870 9 1 0 -1.987644 0.825755 -0.059735 10 6 0 0.766336 -1.233788 -0.563127 11 1 0 0.685693 -1.199950 -1.649980 12 1 0 1.791723 -1.060123 -0.230970 13 1 0 0.500855 -2.257124 -0.237555 14 17 0 1.294237 2.339506 -0.795187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473090 0.000000 3 H 2.150769 1.090322 0.000000 4 H 2.137987 1.091647 1.804591 0.000000 5 H 2.062758 1.106378 1.774237 1.759295 0.000000 6 C 1.473396 2.546893 3.473802 2.735771 2.885306 7 H 2.137610 3.430590 4.219732 3.618331 3.899859 8 H 2.063696 3.022887 3.977142 3.362185 2.960449 9 H 2.151313 2.690995 3.706696 2.436888 3.029466 10 C 1.473511 2.546247 2.693804 3.434893 3.010444 11 H 2.151112 3.473678 3.707918 4.225340 3.967483 12 H 2.137724 2.735588 2.438604 3.627607 3.347579 13 H 2.063038 2.882843 3.036862 3.897308 2.942072 14 Cl 3.204000 3.607581 3.676291 3.467534 4.687351 6 7 8 9 10 6 C 0.000000 7 H 1.091786 0.000000 8 H 1.106166 1.759143 0.000000 9 H 1.090264 1.803754 1.774929 0.000000 10 C 2.546500 2.741468 2.874403 3.475561 0.000000 11 H 2.693149 2.446187 3.019660 3.712020 1.090366 12 H 3.433710 3.627341 3.891120 4.227229 1.091744 13 H 3.012388 3.360308 2.936759 3.965903 1.106207 14 Cl 3.608975 3.457313 4.686998 3.688234 3.619525 11 12 13 14 11 H 0.000000 12 H 1.804562 0.000000 13 H 1.773902 1.760453 0.000000 14 Cl 3.691714 3.481854 4.697810 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): 4.4460749 1.7044894 1.7042192 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 209.2491267731 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.193077 -0.347220 0.118606 2 C 2 1.9255 1.100 -0.024565 -0.060200 1.553603 3 H 3 1.4430 1.100 1.007687 -0.152541 1.892323 4 H 4 1.4430 1.100 -0.454228 0.903768 1.832612 5 H 5 1.4430 1.100 -0.621472 -0.830325 2.077702 6 C 6 1.9255 1.100 -1.454070 0.012950 -0.553013 7 H 7 1.4430 1.100 -1.308293 0.216622 -1.615681 8 H 8 1.4430 1.100 -2.086881 -0.892398 -0.493870 9 H 9 1.4430 1.100 -1.987644 0.825755 -0.059735 10 C 10 1.9255 1.100 0.766336 -1.233788 -0.563127 11 H 11 1.4430 1.100 0.685693 -1.199950 -1.649980 12 H 12 1.4430 1.100 1.791723 -1.060123 -0.230970 13 H 13 1.4430 1.100 0.500855 -2.257124 -0.237555 14 Cl 14 1.9735 1.100 1.294237 2.339506 -0.795187 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.000022 0.000396 0.000199 Rot= 1.000000 -0.000184 0.000263 -0.000200 Ang= -0.04 deg. B after Tr= -0.022997 -0.042625 0.022729 Rot= 0.999996 0.002212 -0.000623 0.001827 Ang= 0.34 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 4.22D-15 for 1195. Iteration 1 A*A^-1 deviation from orthogonality is 1.26D-15 for 849 110. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 534. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 889 375. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -618.020264773 A.U. after 5 cycles NFock= 5 Conv=0.35D-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 0.004469750 0.008254208 -0.002913420 2 6 -0.000091707 -0.000001796 0.000120771 3 1 0.000041696 -0.000070943 -0.000077183 4 1 0.000031746 0.000058377 -0.000086577 5 1 0.000054068 0.000004572 -0.000025908 6 6 -0.000109850 -0.000075802 0.000175856 7 1 0.000110231 -0.000075740 -0.000015281 8 1 0.000053288 0.000031954 -0.000042887 9 1 0.000050639 0.000029685 0.000058801 10 6 -0.000031933 0.000050709 -0.000038599 11 1 -0.000080406 0.000048471 -0.000010231 12 1 -0.000033092 -0.000040396 0.000035822 13 1 0.000025301 -0.000033482 0.000067229 14 17 -0.004489731 -0.008179816 0.002751606 ------------------------------------------------------------------- Cartesian Forces: Max 0.008254208 RMS 0.002134702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009728140 RMS 0.001217249 Search for a local minimum. Step number 20 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 3 4 5 6 7 8 9 11 10 14 15 13 17 20 16 ITU= 0 0 -1 0 0 0 0 -1 0 -1 1 0 0 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98342. Iteration 1 RMS(Cart)= 0.00046995 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 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 2.78374 -0.00007 -0.00004 0.00000 -0.00004 2.78369 R2 2.78432 -0.00019 -0.00002 0.00000 -0.00002 2.78430 R3 2.78453 -0.00011 -0.00005 0.00000 -0.00005 2.78448 R4 6.05468 -0.00973 0.00000 0.00000 0.00000 6.05468 R5 2.06041 0.00001 0.00000 0.00000 0.00000 2.06041 R6 2.06291 0.00002 0.00001 0.00000 0.00001 2.06292 R7 2.09075 -0.00003 0.00000 0.00000 0.00000 2.09075 R8 2.06318 0.00002 0.00002 0.00000 0.00002 2.06320 R9 2.09035 -0.00006 -0.00002 0.00000 -0.00002 2.09033 R10 2.06030 0.00001 0.00000 0.00000 0.00000 2.06030 R11 2.06049 0.00001 0.00002 0.00000 0.00002 2.06051 R12 2.06310 -0.00001 0.00000 0.00000 0.00000 2.06310 R13 2.09043 0.00003 0.00000 0.00000 0.00000 2.09043 A1 2.08785 0.00005 0.00007 0.00000 0.00007 2.08791 A2 2.08684 -0.00001 0.00009 0.00000 0.00009 2.08693 A3 1.63218 -0.00000 -0.00029 0.00000 -0.00029 1.63188 A4 2.08682 -0.00004 -0.00003 0.00000 -0.00003 2.08680 A5 1.63313 0.00002 -0.00020 0.00000 -0.00020 1.63293 A6 1.64119 -0.00002 -0.00010 0.00000 -0.00010 1.64109 A7 1.97624 -0.00011 -0.00004 0.00000 -0.00004 1.97620 A8 1.95628 -0.00008 -0.00004 0.00000 -0.00004 1.95624 A9 1.83808 0.00000 0.00006 0.00000 0.00006 1.83814 A10 1.94767 0.00010 -0.00003 0.00000 -0.00003 1.94764 A11 1.88039 0.00002 0.00001 0.00000 0.00001 1.88040 A12 1.85589 0.00007 0.00005 0.00000 0.00005 1.85593 A13 1.95520 -0.00018 -0.00014 0.00000 -0.00014 1.95506 A14 1.83917 0.00002 0.00017 0.00000 0.00017 1.83934 A15 1.97670 -0.00004 -0.00002 0.00000 -0.00002 1.97668 A16 1.85574 0.00002 -0.00008 0.00000 -0.00008 1.85567 A17 1.94619 0.00013 -0.00004 0.00000 -0.00004 1.94616 A18 1.88179 0.00005 0.00012 0.00000 0.00012 1.88191 A19 1.97615 -0.00011 -0.00006 0.00000 -0.00006 1.97608 A20 1.95526 -0.00001 0.00005 0.00000 0.00005 1.95531 A21 1.83814 0.00003 0.00003 0.00000 0.00003 1.83816 A22 1.94743 0.00007 -0.00000 0.00000 -0.00000 1.94743 A23 1.88003 0.00006 -0.00006 0.00000 -0.00006 1.87997 A24 1.85773 -0.00003 0.00005 0.00000 0.00005 1.85779 D1 -2.91064 -0.00003 0.00107 0.00000 0.00107 -2.90958 D2 -0.68836 -0.00005 0.00096 0.00000 0.00096 -0.68740 D3 1.32229 -0.00000 0.00104 0.00000 0.00104 1.32333 D4 0.45404 -0.00002 0.00040 0.00000 0.00040 0.45444 D5 2.67633 -0.00004 0.00029 0.00000 0.00029 2.67662 D6 -1.59620 0.00001 0.00037 0.00000 0.00037 -1.59584 D7 -1.23290 0.00000 0.00067 0.00000 0.00067 -1.23222 D8 0.98939 -0.00001 0.00057 0.00000 0.00057 0.98996 D9 3.00004 0.00003 0.00064 0.00000 0.00064 3.00068 D10 2.65198 0.00002 -0.00114 0.00000 -0.00114 2.65084 D11 -1.62063 -0.00003 -0.00119 0.00000 -0.00119 -1.62183 D12 0.43225 0.00003 -0.00095 0.00000 -0.00095 0.43130 D13 -0.71271 0.00001 -0.00045 0.00000 -0.00045 -0.71316 D14 1.29787 -0.00004 -0.00051 0.00000 -0.00051 1.29736 D15 -2.93244 0.00002 -0.00027 0.00000 -0.00027 -2.93271 D16 0.97478 0.00000 -0.00069 0.00000 -0.00069 0.97410 D17 2.98536 -0.00005 -0.00075 0.00000 -0.00075 2.98461 D18 -1.24495 0.00001 -0.00050 0.00000 -0.00050 -1.24545 D19 -2.91483 0.00001 0.00068 0.00000 0.00068 -2.91415 D20 -0.69381 0.00001 0.00066 0.00000 0.00066 -0.69315 D21 1.31856 -0.00002 0.00077 0.00000 0.00077 1.31933 D22 0.44973 0.00001 -0.00001 0.00000 -0.00001 0.44972 D23 2.67075 0.00001 -0.00002 0.00000 -0.00002 2.67073 D24 -1.60007 -0.00002 0.00008 0.00000 0.00008 -1.59998 D25 -1.23310 -0.00000 0.00029 0.00000 0.00029 -1.23281 D26 0.98791 -0.00000 0.00028 0.00000 0.00028 0.98819 D27 3.00029 -0.00003 0.00038 0.00000 0.00038 3.00067 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001647 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-6.142899D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4731 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4734 -DE/DX = -0.0002 ! ! R3 R(1,10) 1.4735 -DE/DX = -0.0001 ! ! R4 R(1,14) 3.204 -DE/DX = -0.0097 ! ! R5 R(2,3) 1.0903 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0916 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1064 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0918 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1062 -DE/DX = -0.0001 ! ! R10 R(6,9) 1.0903 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0904 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1062 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6247 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.5671 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.5168 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5661 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.5717 -DE/DX = 0.0 ! ! A6 A(10,1,14) 94.0331 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.2303 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 112.0865 -DE/DX = -0.0001 ! ! A9 A(1,2,5) 105.3144 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5932 -DE/DX = 0.0001 ! ! A11 A(3,2,5) 107.7382 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.3344 -DE/DX = 0.0001 ! ! A13 A(1,6,7) 112.0244 -DE/DX = -0.0002 ! ! A14 A(1,6,8) 105.3767 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.2567 -DE/DX = 0.0 ! ! A16 A(7,6,8) 106.3263 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.5087 -DE/DX = 0.0001 ! ! A18 A(8,6,9) 107.8186 -DE/DX = 0.0001 ! ! A19 A(1,10,11) 113.2249 -DE/DX = -0.0001 ! ! A20 A(1,10,12) 112.0281 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.3175 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5795 -DE/DX = 0.0001 ! ! A23 A(11,10,13) 107.7175 -DE/DX = 0.0001 ! ! A24 A(12,10,13) 106.4403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -166.7676 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -39.4401 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 75.7618 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 26.0148 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 153.3423 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -91.4558 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -70.6397 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 56.6878 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 171.8897 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 151.9471 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -92.8553 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 24.7659 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -40.8352 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 74.3624 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -168.0164 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 55.851 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 171.0485 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -71.3302 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -167.0072 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -39.7524 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 75.5482 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 25.7676 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 153.0224 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -91.677 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -70.6515 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 56.6033 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 171.9039 -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 -0.194146 -0.349160 0.119324 2 6 0 -0.025429 -0.061734 1.554193 3 1 0 1.006987 -0.153347 1.892613 4 1 0 -0.455561 0.902076 1.833054 5 1 0 -0.621707 -0.832087 2.078677 6 6 0 -1.454997 0.011245 -0.552416 7 1 0 -1.308811 0.215562 -1.614915 8 1 0 -2.087809 -0.894146 -0.494150 9 1 0 -1.988715 0.823798 -0.058876 10 6 0 0.765276 -1.235623 -0.562471 11 1 0 0.684735 -1.201477 -1.649330 12 1 0 1.790650 -1.062142 -0.230172 13 1 0 0.499633 -2.259034 -0.237266 14 17 0 1.306193 2.361002 -0.802537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473068 0.000000 3 H 2.150725 1.090323 0.000000 4 H 2.137943 1.091653 1.804580 0.000000 5 H 2.062787 1.106379 1.774247 1.759333 0.000000 6 C 1.473388 2.546918 3.473704 2.735493 2.885867 7 H 2.137516 3.430336 4.219214 3.617710 3.900295 8 H 2.063812 3.023579 3.977837 3.362518 2.961882 9 H 2.151293 2.690845 3.706393 2.436409 3.029817 10 C 1.473483 2.546271 2.693916 3.434929 3.010353 11 H 2.151049 3.473602 3.707801 4.225188 3.967528 12 H 2.137734 2.735492 2.438494 3.627743 3.347114 13 H 2.063033 2.883253 3.037716 3.897594 2.942308 14 Cl 3.232000 3.632773 3.698014 3.489783 4.713174 6 7 8 9 10 6 C 0.000000 7 H 1.091797 0.000000 8 H 1.106155 1.759092 0.000000 9 H 1.090266 1.803740 1.774997 0.000000 10 C 2.546447 2.741425 2.874260 3.475527 0.000000 11 H 2.693022 2.446101 3.019254 3.711956 1.090375 12 H 3.433690 3.627216 3.891060 4.227258 1.091746 13 H 3.012319 3.360359 2.936625 3.965798 1.106208 14 Cl 3.634294 3.478666 4.712785 3.711124 3.644987 11 12 13 14 11 H 0.000000 12 H 1.804569 0.000000 13 H 1.773870 1.760490 0.000000 14 Cl 3.714097 3.504314 4.723855 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): 4.4460682 1.6819317 1.6816531 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 208.6666605595 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.194146 -0.349160 0.119324 2 C 2 1.9255 1.100 -0.025429 -0.061734 1.554193 3 H 3 1.4430 1.100 1.006987 -0.153347 1.892613 4 H 4 1.4430 1.100 -0.455561 0.902076 1.833054 5 H 5 1.4430 1.100 -0.621707 -0.832087 2.078677 6 C 6 1.9255 1.100 -1.454997 0.011245 -0.552416 7 H 7 1.4430 1.100 -1.308811 0.215562 -1.614915 8 H 8 1.4430 1.100 -2.087809 -0.894146 -0.494150 9 H 9 1.4430 1.100 -1.988715 0.823798 -0.058876 10 C 10 1.9255 1.100 0.765276 -1.235623 -0.562471 11 H 11 1.4430 1.100 0.684735 -1.201477 -1.649330 12 H 12 1.4430 1.100 1.790650 -1.062142 -0.230172 13 H 13 1.4430 1.100 0.499633 -2.259034 -0.237266 14 Cl 14 1.9735 1.100 1.306193 2.361002 -0.802537 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.82D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006496 0.012087 -0.003735 Rot= 1.000000 -0.000172 0.000260 -0.000191 Ang= -0.04 deg. B after Tr= 0.006474 0.011690 -0.003935 Rot= 1.000000 0.000012 -0.000003 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= 4472523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1209. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 876 428. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1209. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 824 92. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -618.019755444 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.003921636 0.007273951 -0.002574987 2 6 0.000124553 0.000234214 -0.000154103 3 1 0.000048124 -0.000109731 -0.000056380 4 1 -0.000024025 0.000074392 -0.000045161 5 1 0.000021752 0.000009513 -0.000070246 6 6 0.000176834 0.000208921 0.000235740 7 1 0.000106778 -0.000097581 -0.000078250 8 1 0.000102652 0.000005070 -0.000047158 9 1 0.000019029 0.000014069 0.000075749 10 6 -0.000006235 0.000450293 -0.000124428 11 1 -0.000095698 0.000015476 -0.000022801 12 1 0.000002791 -0.000061787 0.000067219 13 1 0.000014543 -0.000009667 0.000114675 14 17 -0.004412737 -0.008007133 0.002680131 ------------------------------------------------------------------- Cartesian Forces: Max 0.008007133 RMS 0.001989506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009527210 RMS 0.001194582 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 --- 0.00000 0.00040 0.00114 0.01383 0.01794 Eigenvalues --- 0.02454 0.04501 0.05151 0.05251 0.05594 Eigenvalues --- 0.05658 0.07326 0.14785 0.15683 0.15774 Eigenvalues --- 0.15926 0.15998 0.16070 0.16441 0.16696 Eigenvalues --- 0.17502 0.23459 0.23967 0.29360 0.30598 Eigenvalues --- 0.32720 0.33922 0.34150 0.34286 0.34329 Eigenvalues --- 0.34368 0.34405 0.34600 0.34797 0.35447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.76270401D-05 EMin= 1.38194684D-07 Linear search not attempted -- first point. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.05314000 RMS(Int)= 0.00178000 Iteration 2 RMS(Cart)= 0.00183113 RMS(Int)= 0.00001897 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001892 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 2.78369 -0.00026 0.00000 -0.00720 -0.00720 2.77650 R2 2.78430 -0.00040 0.00000 -0.00640 -0.00640 2.77790 R3 2.78448 -0.00030 0.00000 0.00063 0.00063 2.78511 R4 6.10759 -0.00953 0.00000 0.00000 -0.00000 6.10759 R5 2.06041 0.00003 0.00000 0.00104 0.00104 2.06145 R6 2.06292 0.00006 0.00000 0.00220 0.00220 2.06512 R7 2.09075 -0.00004 0.00000 -0.00009 -0.00009 2.09066 R8 2.06320 0.00008 0.00000 0.00168 0.00168 2.06488 R9 2.09033 -0.00007 0.00000 0.00022 0.00022 2.09055 R10 2.06030 0.00003 0.00000 -0.00016 -0.00016 2.06014 R11 2.06051 0.00003 0.00000 0.00058 0.00058 2.06109 R12 2.06310 0.00003 0.00000 0.00107 0.00107 2.06417 R13 2.09043 0.00003 0.00000 -0.00316 -0.00316 2.08727 A1 2.08791 0.00006 0.00000 0.00110 0.00106 2.08897 A2 2.08693 -0.00001 0.00000 0.00208 0.00205 2.08898 A3 1.63188 -0.00003 0.00000 0.01790 0.01790 1.64978 A4 2.08680 -0.00003 0.00000 -0.00021 -0.00025 2.08654 A5 1.63293 -0.00003 0.00000 0.00910 0.00903 1.64196 A6 1.64109 -0.00005 0.00000 -0.04035 -0.04033 1.60076 A7 1.97620 -0.00008 0.00000 0.00788 0.00787 1.98407 A8 1.95624 -0.00004 0.00000 -0.00705 -0.00707 1.94917 A9 1.83814 -0.00009 0.00000 -0.00214 -0.00219 1.83596 A10 1.94764 0.00010 0.00000 0.00047 0.00048 1.94813 A11 1.88040 0.00004 0.00000 0.01115 0.01111 1.89151 A12 1.85593 0.00006 0.00000 -0.01087 -0.01093 1.84501 A13 1.95506 -0.00017 0.00000 -0.00339 -0.00340 1.95166 A14 1.83934 -0.00005 0.00000 -0.00739 -0.00740 1.83194 A15 1.97668 -0.00000 0.00000 0.00319 0.00319 1.97988 A16 1.85567 0.00002 0.00000 0.00201 0.00199 1.85765 A17 1.94616 0.00013 0.00000 0.00096 0.00096 1.94712 A18 1.88191 0.00007 0.00000 0.00444 0.00445 1.88636 A19 1.97608 -0.00007 0.00000 -0.00453 -0.00453 1.97156 A20 1.95531 0.00001 0.00000 -0.00069 -0.00069 1.95462 A21 1.83816 -0.00006 0.00000 0.00506 0.00506 1.84322 A22 1.94743 0.00008 0.00000 0.00133 0.00132 1.94875 A23 1.87997 0.00008 0.00000 -0.00105 -0.00104 1.87893 A24 1.85779 -0.00003 0.00000 0.00040 0.00039 1.85818 D1 -2.90958 0.00001 0.00000 -0.08130 -0.08129 -2.99087 D2 -0.68740 0.00005 0.00000 -0.08004 -0.08006 -0.76746 D3 1.32333 0.00006 0.00000 -0.09766 -0.09765 1.22568 D4 0.45444 -0.00011 0.00000 -0.09633 -0.09633 0.35811 D5 2.67662 -0.00007 0.00000 -0.09508 -0.09510 2.58152 D6 -1.59584 -0.00007 0.00000 -0.11269 -0.11269 -1.70853 D7 -1.23222 -0.00004 0.00000 -0.06028 -0.06026 -1.29249 D8 0.98996 0.00001 0.00000 -0.05902 -0.05904 0.93092 D9 3.00068 0.00001 0.00000 -0.07664 -0.07662 2.92406 D10 2.65084 -0.00002 0.00000 -0.07177 -0.07177 2.57907 D11 -1.62183 -0.00011 0.00000 -0.07533 -0.07531 -1.69713 D12 0.43130 -0.00006 0.00000 -0.07288 -0.07287 0.35843 D13 -0.71316 0.00010 0.00000 -0.05645 -0.05645 -0.76961 D14 1.29736 0.00002 0.00000 -0.06000 -0.05999 1.23737 D15 -2.93271 0.00007 0.00000 -0.05755 -0.05755 -2.99026 D16 0.97410 0.00002 0.00000 -0.09789 -0.09791 0.87619 D17 2.98461 -0.00007 0.00000 -0.10144 -0.10144 2.88317 D18 -1.24545 -0.00002 0.00000 -0.09899 -0.09900 -1.34445 D19 -2.91415 0.00005 0.00000 0.03794 0.03795 -2.87620 D20 -0.69315 0.00010 0.00000 0.03540 0.03541 -0.65774 D21 1.31933 0.00003 0.00000 0.03845 0.03846 1.35779 D22 0.44972 -0.00009 0.00000 0.02275 0.02276 0.47248 D23 2.67073 -0.00004 0.00000 0.02021 0.02023 2.69095 D24 -1.59998 -0.00011 0.00000 0.02326 0.02328 -1.57671 D25 -1.23281 -0.00002 0.00000 0.03559 0.03557 -1.19724 D26 0.98819 0.00003 0.00000 0.03306 0.03304 1.02123 D27 3.00067 -0.00003 0.00000 0.03610 0.03609 3.03675 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.138996 0.001800 NO RMS Displacement 0.053145 0.001200 NO Predicted change in Energy=-4.760264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200028 -0.352003 0.129144 2 6 0 -0.025402 -0.059872 1.558440 3 1 0 0.992309 -0.219847 1.917156 4 1 0 -0.390209 0.938044 1.814030 5 1 0 -0.695261 -0.767138 2.082872 6 6 0 -1.463349 -0.002666 -0.536349 7 1 0 -1.309348 0.268326 -1.583638 8 1 0 -2.053264 -0.938528 -0.538679 9 1 0 -2.037084 0.757614 -0.005976 10 6 0 0.770296 -1.219284 -0.562541 11 1 0 0.699346 -1.155220 -1.649027 12 1 0 1.791637 -1.049210 -0.214565 13 1 0 0.507668 -2.251482 -0.269979 14 17 0 1.328989 2.316197 -0.865159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469258 0.000000 3 H 2.153165 1.090874 0.000000 4 H 2.130547 1.092816 1.806296 0.000000 5 H 2.057825 1.106330 1.781820 1.752991 0.000000 6 C 1.469999 2.541477 3.478090 2.749700 2.834553 7 H 2.132843 3.410115 4.217997 3.582944 3.859091 8 H 2.055354 3.046664 3.977831 3.438388 2.957376 9 H 2.150414 2.676293 3.719017 2.461133 2.913527 10 C 1.473816 2.544785 2.682734 3.413053 3.057859 11 H 2.148470 3.465962 3.698434 4.190662 4.002824 12 H 2.137981 2.724695 2.423015 3.581177 3.397416 13 H 2.065951 2.903522 3.024232 3.914378 3.030878 14 Cl 3.232000 3.654300 3.779702 3.468862 4.721804 6 7 8 9 10 6 C 0.000000 7 H 1.092688 0.000000 8 H 1.106274 1.761206 0.000000 9 H 1.090180 1.804998 1.777900 0.000000 10 C 2.543622 2.753277 2.837584 3.478400 0.000000 11 H 2.691409 2.462846 2.976019 3.721101 1.090683 12 H 3.434200 3.636807 3.860124 4.238776 1.092314 13 H 3.002171 3.372933 2.890401 3.949698 1.104536 14 Cl 3.644502 3.416257 4.705259 3.807601 3.592122 11 12 13 14 11 H 0.000000 12 H 1.806106 0.000000 13 H 1.772090 1.759859 0.000000 14 Cl 3.614088 3.458797 4.678942 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): 4.4587712 1.6878187 1.6866997 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 208.9493837905 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.200028 -0.352003 0.129144 2 C 2 1.9255 1.100 -0.025402 -0.059872 1.558440 3 H 3 1.4430 1.100 0.992309 -0.219847 1.917156 4 H 4 1.4430 1.100 -0.390209 0.938044 1.814030 5 H 5 1.4430 1.100 -0.695261 -0.767138 2.082872 6 C 6 1.9255 1.100 -1.463349 -0.002666 -0.536349 7 H 7 1.4430 1.100 -1.309348 0.268326 -1.583638 8 H 8 1.4430 1.100 -2.053264 -0.938528 -0.538679 9 H 9 1.4430 1.100 -2.037084 0.757614 -0.005976 10 C 10 1.9255 1.100 0.770296 -1.219284 -0.562541 11 H 11 1.4430 1.100 0.699346 -1.155220 -1.649027 12 H 12 1.4430 1.100 1.791637 -1.049210 -0.214565 13 H 13 1.4430 1.100 0.507668 -2.251482 -0.269979 14 Cl 14 1.9735 1.100 1.328989 2.316197 -0.865159 ------------------------------------------------------------------------------ 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-13362/534367/Gau-1489.chk" B after Tr= 0.006739 -0.017856 -0.015000 Rot= 0.999963 0.007151 -0.003018 0.003783 Ang= 0.99 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= 4494528. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1208. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 848 115. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 502. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 691 490. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -618.019679952 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.007291186 0.007312208 -0.003837894 2 6 -0.000156427 -0.000230133 0.001724505 3 1 -0.000617139 0.000128812 -0.000389270 4 1 0.000007344 0.000096144 -0.000143577 5 1 0.000280093 0.000094430 0.000483868 6 6 -0.001414293 -0.000309937 -0.000013700 7 1 -0.000089056 -0.000425561 0.000265777 8 1 -0.000393573 0.000525805 -0.000745874 9 1 0.000101780 0.000214298 -0.000075550 10 6 0.000442671 0.001088850 -0.000497785 11 1 0.000029929 -0.000272926 0.000096530 12 1 -0.000541912 0.000023081 -0.000340414 13 1 -0.000518941 -0.000913001 0.000548854 14 17 -0.004421663 -0.007332071 0.002924530 ------------------------------------------------------------------- Cartesian Forces: Max 0.007332071 RMS 0.002257834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009044652 RMS 0.001223404 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 2 1 DE= 7.55D-05 DEPred=-4.76D-04 R=-1.59D-01 Trust test=-1.59D-01 RLast= 3.67D-01 DXMaxT set to 5.00D-02 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83440. Iteration 1 RMS(Cart)= 0.04436579 RMS(Int)= 0.00124141 Iteration 2 RMS(Cart)= 0.00127522 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000261 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 2.77650 0.00158 0.00601 0.00000 0.00601 2.78250 R2 2.77790 0.00180 0.00534 0.00000 0.00534 2.78324 R3 2.78511 -0.00025 -0.00053 0.00000 -0.00053 2.78458 R4 6.10759 -0.00904 0.00000 0.00000 0.00000 6.10759 R5 2.06145 -0.00073 -0.00087 0.00000 -0.00087 2.06058 R6 2.06512 0.00005 -0.00183 0.00000 -0.00183 2.06329 R7 2.09066 0.00002 0.00008 0.00000 0.00008 2.09074 R8 2.06488 -0.00036 -0.00141 0.00000 -0.00141 2.06348 R9 2.09055 -0.00023 -0.00019 0.00000 -0.00019 2.09037 R10 2.06014 0.00005 0.00013 0.00000 0.00013 2.06028 R11 2.06109 -0.00012 -0.00049 0.00000 -0.00049 2.06061 R12 2.06417 -0.00060 -0.00090 0.00000 -0.00090 2.06328 R13 2.08727 0.00111 0.00264 0.00000 0.00264 2.08991 A1 2.08897 -0.00031 -0.00088 0.00000 -0.00088 2.08809 A2 2.08898 0.00058 -0.00171 0.00000 -0.00171 2.08727 A3 1.64978 -0.00016 -0.01494 0.00000 -0.01494 1.63485 A4 2.08654 -0.00028 0.00021 0.00000 0.00021 2.08676 A5 1.64196 -0.00012 -0.00754 0.00000 -0.00753 1.63444 A6 1.60076 0.00036 0.03365 0.00000 0.03365 1.63441 A7 1.98407 -0.00031 -0.00657 0.00000 -0.00657 1.97751 A8 1.94917 -0.00026 0.00590 0.00000 0.00590 1.95507 A9 1.83596 0.00088 0.00183 0.00000 0.00183 1.83779 A10 1.94813 0.00016 -0.00040 0.00000 -0.00041 1.94772 A11 1.89151 -0.00027 -0.00927 0.00000 -0.00927 1.88224 A12 1.84501 -0.00015 0.00912 0.00000 0.00913 1.85413 A13 1.95166 -0.00027 0.00284 0.00000 0.00284 1.95450 A14 1.83194 0.00137 0.00617 0.00000 0.00618 1.83812 A15 1.97988 -0.00013 -0.00266 0.00000 -0.00266 1.97721 A16 1.85765 -0.00069 -0.00166 0.00000 -0.00165 1.85600 A17 1.94712 0.00007 -0.00080 0.00000 -0.00080 1.94631 A18 1.88636 -0.00032 -0.00371 0.00000 -0.00372 1.88265 A19 1.97156 0.00036 0.00378 0.00000 0.00378 1.97533 A20 1.95462 0.00003 0.00058 0.00000 0.00058 1.95519 A21 1.84322 -0.00060 -0.00422 0.00000 -0.00422 1.83900 A22 1.94875 -0.00014 -0.00110 0.00000 -0.00110 1.94765 A23 1.87893 0.00008 0.00087 0.00000 0.00087 1.87979 A24 1.85818 0.00024 -0.00033 0.00000 -0.00033 1.85785 D1 -2.99087 0.00020 0.06783 0.00000 0.06782 -2.92304 D2 -0.76746 -0.00006 0.06680 0.00000 0.06681 -0.70065 D3 1.22568 0.00013 0.08148 0.00000 0.08148 1.30716 D4 0.35811 0.00032 0.08038 0.00000 0.08038 0.43849 D5 2.58152 0.00006 0.07935 0.00000 0.07936 2.66088 D6 -1.70853 0.00025 0.09403 0.00000 0.09403 -1.61450 D7 -1.29249 -0.00008 0.05028 0.00000 0.05028 -1.24221 D8 0.93092 -0.00034 0.04926 0.00000 0.04926 0.98018 D9 2.92406 -0.00015 0.06393 0.00000 0.06393 2.98799 D10 2.57907 -0.00009 0.05988 0.00000 0.05988 2.63896 D11 -1.69713 -0.00025 0.06283 0.00000 0.06283 -1.63430 D12 0.35843 0.00016 0.06080 0.00000 0.06080 0.41923 D13 -0.76961 -0.00011 0.04711 0.00000 0.04711 -0.72251 D14 1.23737 -0.00027 0.05006 0.00000 0.05006 1.28742 D15 -2.99026 0.00014 0.04802 0.00000 0.04802 -2.94224 D16 0.87619 0.00021 0.08169 0.00000 0.08169 0.95789 D17 2.88317 0.00005 0.08464 0.00000 0.08464 2.96782 D18 -1.34445 0.00046 0.08261 0.00000 0.08261 -1.26184 D19 -2.87620 -0.00022 -0.03166 0.00000 -0.03166 -2.90787 D20 -0.65774 -0.00009 -0.02955 0.00000 -0.02955 -0.68728 D21 1.35779 -0.00014 -0.03209 0.00000 -0.03209 1.32570 D22 0.47248 -0.00010 -0.01899 0.00000 -0.01899 0.45349 D23 2.69095 0.00004 -0.01688 0.00000 -0.01688 2.67407 D24 -1.57671 -0.00002 -0.01942 0.00000 -0.01942 -1.59613 D25 -1.19724 -0.00015 -0.02968 0.00000 -0.02968 -1.22692 D26 1.02123 -0.00001 -0.02756 0.00000 -0.02756 0.99366 D27 3.03675 -0.00007 -0.03011 0.00000 -0.03011 3.00665 Item Value Threshold Converged? Maximum Force 0.001803 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.115338 0.001800 NO RMS Displacement 0.044349 0.001200 NO Predicted change in Energy=-5.967551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.195121 -0.349605 0.120945 2 6 0 -0.025396 -0.061389 1.554889 3 1 0 1.004956 -0.164448 1.896587 4 1 0 -0.444894 0.908408 1.829920 5 1 0 -0.634227 -0.821751 2.079512 6 6 0 -1.456394 0.008964 -0.549753 7 1 0 -1.308702 0.224320 -1.610013 8 1 0 -2.082245 -0.901858 -0.501411 9 1 0 -1.996871 0.813126 -0.049898 10 6 0 0.766127 -1.232916 -0.562485 11 1 0 0.687203 -1.193847 -1.649349 12 1 0 1.790837 -1.059953 -0.227569 13 1 0 0.500958 -2.257844 -0.242653 14 17 0 1.310068 2.353725 -0.812992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472437 0.000000 3 H 2.151133 1.090414 0.000000 4 H 2.136721 1.091845 1.804863 0.000000 5 H 2.061970 1.106371 1.775508 1.758293 0.000000 6 C 1.472826 2.546021 3.474607 2.737695 2.877339 7 H 2.136743 3.427114 4.219052 3.612102 3.893812 8 H 2.062413 3.027438 3.978062 3.375364 2.960462 9 H 2.151148 2.688277 3.708830 2.439554 3.010649 10 C 1.473538 2.546028 2.691783 3.431537 3.018310 11 H 2.150623 3.472376 3.705980 4.219767 3.973542 12 H 2.137775 2.733677 2.435483 3.620249 3.355636 13 H 2.063517 2.886628 3.035237 3.900685 2.956933 14 Cl 3.232000 3.636358 3.711618 3.486233 4.714924 6 7 8 9 10 6 C 0.000000 7 H 1.091944 0.000000 8 H 1.106175 1.759444 0.000000 9 H 1.090251 1.803948 1.775478 0.000000 10 C 2.545983 2.743314 2.868197 3.476089 0.000000 11 H 2.692745 2.448752 3.012119 3.713549 1.090426 12 H 3.433787 3.628726 3.885967 4.229270 1.091840 13 H 3.010640 3.362392 2.928923 3.963226 1.105931 14 Cl 3.636002 3.468078 4.712079 3.727145 3.636293 11 12 13 14 11 H 0.000000 12 H 1.804824 0.000000 13 H 1.773575 1.760386 0.000000 14 Cl 3.697665 3.496721 4.716621 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): 4.4477247 1.6827847 1.6826360 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 208.7112347855 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.195121 -0.349605 0.120945 2 C 2 1.9255 1.100 -0.025396 -0.061389 1.554889 3 H 3 1.4430 1.100 1.004956 -0.164448 1.896587 4 H 4 1.4430 1.100 -0.444894 0.908408 1.829920 5 H 5 1.4430 1.100 -0.634227 -0.821751 2.079512 6 C 6 1.9255 1.100 -1.456394 0.008964 -0.549753 7 H 7 1.4430 1.100 -1.308702 0.224320 -1.610013 8 H 8 1.4430 1.100 -2.082245 -0.901858 -0.501411 9 H 9 1.4430 1.100 -1.996871 0.813126 -0.049898 10 C 10 1.9255 1.100 0.766127 -1.232916 -0.562485 11 H 11 1.4430 1.100 0.687203 -1.193847 -1.649349 12 H 12 1.4430 1.100 1.790837 -1.059953 -0.227569 13 H 13 1.4430 1.100 0.500958 -2.257844 -0.242653 14 Cl 14 1.9735 1.100 1.310068 2.353725 -0.812992 ------------------------------------------------------------------------------ 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.001170 -0.002871 -0.002525 Rot= 0.999999 0.001184 -0.000506 0.000629 Ang= 0.16 deg. B after Tr= -0.005757 0.014762 0.012653 Rot= 0.999974 -0.005966 0.002512 -0.003154 Ang= -0.83 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 4.88D-15 for 516. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 815 104. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 516. Iteration 1 A^-1*A deviation from orthogonality is 1.35D-15 for 756 475. Error on total polarization charges = 0.00961 SCF Done: E(RB3LYP) = -618.019758321 A.U. after 6 cycles NFock= 6 Conv=0.57D-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 0.004485874 0.007280482 -0.002792599 2 6 0.000111497 0.000198939 0.000151418 3 1 -0.000069977 -0.000086578 -0.000106718 4 1 -0.000019176 0.000070916 -0.000054825 5 1 0.000055406 0.000016647 0.000015945 6 6 -0.000082666 0.000136701 0.000208588 7 1 0.000067448 -0.000150458 -0.000014395 8 1 0.000025756 0.000088501 -0.000170252 9 1 0.000022230 0.000040669 0.000045174 10 6 0.000066228 0.000547446 -0.000194327 11 1 -0.000075500 -0.000035649 -0.000004007 12 1 -0.000089273 -0.000047132 0.000001060 13 1 -0.000076464 -0.000156814 0.000190143 14 17 -0.004421383 -0.007903671 0.002724797 ------------------------------------------------------------------- Cartesian Forces: Max 0.007903671 RMS 0.002018030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009457324 RMS 0.001184889 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 ITU= 0 -1 0 Eigenvalues --- 0.00001 0.00090 0.00139 0.01176 0.01599 Eigenvalues --- 0.02486 0.04503 0.05170 0.05252 0.05581 Eigenvalues --- 0.05721 0.07275 0.15170 0.15693 0.15863 Eigenvalues --- 0.15990 0.16058 0.16271 0.16441 0.17306 Eigenvalues --- 0.17584 0.23516 0.24309 0.29799 0.31297 Eigenvalues --- 0.32988 0.33826 0.34073 0.34282 0.34332 Eigenvalues --- 0.34359 0.34394 0.34603 0.35193 0.35644 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvalue 1 is 6.39D-06 Eigenvector: D24 D27 D22 D23 D25 1 0.32848 0.30482 0.28031 0.28011 0.25666 D26 D21 D6 D19 D20 1 0.25645 0.25605 0.20906 0.20789 0.20768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.62703416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10919 -0.10919 Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.04942379 RMS(Int)= 0.00197612 Iteration 2 RMS(Cart)= 0.00202085 RMS(Int)= 0.00003535 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00003529 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003529 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 2.78250 0.00005 0.00036 -0.00242 -0.00207 2.78043 R2 2.78324 -0.00003 0.00032 -0.00516 -0.00484 2.77840 R3 2.78458 -0.00029 -0.00003 -0.00597 -0.00600 2.77859 R4 6.10759 -0.00946 0.00000 0.00000 -0.00000 6.10759 R5 2.06058 -0.00010 -0.00005 -0.00025 -0.00030 2.06028 R6 2.06329 0.00006 -0.00011 0.00127 0.00117 2.06445 R7 2.09074 -0.00002 0.00000 -0.00097 -0.00096 2.08978 R8 2.06348 0.00000 -0.00008 0.00140 0.00132 2.06479 R9 2.09037 -0.00010 -0.00001 -0.00090 -0.00091 2.08945 R10 2.06028 0.00003 0.00001 0.00025 0.00026 2.06053 R11 2.06061 0.00001 -0.00003 -0.00046 -0.00049 2.06012 R12 2.06328 -0.00008 -0.00005 0.00145 0.00140 2.06468 R13 2.08991 0.00021 0.00016 0.00108 0.00124 2.09115 A1 2.08809 0.00001 -0.00005 0.00146 0.00126 2.08935 A2 2.08727 0.00008 -0.00010 0.00128 0.00103 2.08830 A3 1.63485 -0.00005 -0.00089 -0.01522 -0.01611 1.61874 A4 2.08676 -0.00007 0.00001 0.00339 0.00326 2.09002 A5 1.63444 -0.00005 -0.00045 -0.00714 -0.00757 1.62687 A6 1.63441 0.00002 0.00199 -0.00555 -0.00353 1.63088 A7 1.97751 -0.00011 -0.00039 -0.00095 -0.00136 1.97615 A8 1.95507 -0.00006 0.00035 -0.00938 -0.00904 1.94603 A9 1.83779 0.00005 0.00011 0.00470 0.00481 1.84260 A10 1.94772 0.00011 -0.00002 0.00266 0.00262 1.95034 A11 1.88224 -0.00000 -0.00055 0.00440 0.00384 1.88609 A12 1.85413 0.00003 0.00054 -0.00064 -0.00010 1.85404 A13 1.95450 -0.00018 0.00017 -0.01064 -0.01048 1.94402 A14 1.83812 0.00018 0.00037 0.00459 0.00493 1.84305 A15 1.97721 -0.00001 -0.00016 0.00295 0.00277 1.97999 A16 1.85600 -0.00010 -0.00010 -0.00834 -0.00845 1.84755 A17 1.94631 0.00011 -0.00005 0.00453 0.00449 1.95080 A18 1.88265 0.00000 -0.00022 0.00689 0.00664 1.88928 A19 1.97533 0.00000 0.00022 0.00506 0.00527 1.98060 A20 1.95519 0.00001 0.00003 -0.00886 -0.00884 1.94635 A21 1.83900 -0.00015 -0.00025 0.00083 0.00053 1.83953 A22 1.94765 0.00004 -0.00007 0.00328 0.00322 1.95087 A23 1.87979 0.00008 0.00005 0.01193 0.01194 1.89173 A24 1.85785 0.00001 -0.00002 -0.01260 -0.01268 1.84517 D1 -2.92304 0.00003 0.00402 -0.03654 -0.03253 -2.95557 D2 -0.70065 0.00004 0.00396 -0.04166 -0.03770 -0.73835 D3 1.30716 0.00007 0.00483 -0.04432 -0.03951 1.26765 D4 0.43849 -0.00005 0.00476 -0.06849 -0.06373 0.37476 D5 2.66088 -0.00004 0.00470 -0.07361 -0.06889 2.59199 D6 -1.61450 -0.00001 0.00557 -0.07628 -0.07070 -1.68520 D7 -1.24221 -0.00005 0.00298 -0.05344 -0.05046 -1.29267 D8 0.98018 -0.00005 0.00292 -0.05855 -0.05562 0.92456 D9 2.98799 -0.00002 0.00379 -0.06122 -0.05744 2.93055 D10 2.63896 -0.00003 0.00355 -0.04998 -0.04644 2.59252 D11 -1.63430 -0.00014 0.00372 -0.06246 -0.05875 -1.69305 D12 0.41923 -0.00003 0.00360 -0.04964 -0.04603 0.37320 D13 -0.72251 0.00007 0.00279 -0.01830 -0.01550 -0.73801 D14 1.28742 -0.00004 0.00297 -0.03079 -0.02781 1.25961 D15 -2.94224 0.00007 0.00285 -0.01796 -0.01509 -2.95733 D16 0.95789 0.00005 0.00484 -0.02841 -0.02357 0.93431 D17 2.96782 -0.00005 0.00502 -0.04089 -0.03589 2.93193 D18 -1.26184 0.00006 0.00490 -0.02807 -0.02316 -1.28501 D19 -2.90787 -0.00000 -0.00188 -0.07297 -0.07482 -2.98268 D20 -0.68728 0.00006 -0.00175 -0.07175 -0.07351 -0.76079 D21 1.32570 -0.00000 -0.00190 -0.09062 -0.09251 1.23319 D22 0.45349 -0.00009 -0.00113 -0.10465 -0.10577 0.34772 D23 2.67407 -0.00002 -0.00100 -0.10343 -0.10446 2.56961 D24 -1.59613 -0.00009 -0.00115 -0.12231 -0.12346 -1.71959 D25 -1.22692 -0.00004 -0.00176 -0.09362 -0.09536 -1.32228 D26 0.99366 0.00003 -0.00163 -0.09240 -0.09405 0.89961 D27 3.00665 -0.00004 -0.00178 -0.11128 -0.11306 2.89359 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.140414 0.001800 NO RMS Displacement 0.049428 0.001200 NO Predicted change in Energy=-4.969999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203814 -0.363684 0.121753 2 6 0 -0.026694 -0.070174 1.552601 3 1 0 0.996036 -0.220801 1.899001 4 1 0 -0.397258 0.925824 1.805868 5 1 0 -0.678394 -0.787172 2.085641 6 6 0 -1.456920 0.011668 -0.549447 7 1 0 -1.287210 0.260742 -1.599697 8 1 0 -2.078140 -0.903006 -0.552447 9 1 0 -2.008115 0.797058 -0.031478 10 6 0 0.760401 -1.234224 -0.567029 11 1 0 0.627733 -1.258891 -1.648813 12 1 0 1.788944 -0.990875 -0.290237 13 1 0 0.575261 -2.250163 -0.169377 14 17 0 1.304469 2.348631 -0.780609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471342 0.000000 3 H 2.149109 1.090256 0.000000 4 H 2.129905 1.092462 1.806845 0.000000 5 H 2.064322 1.105862 1.777450 1.758313 0.000000 6 C 1.470263 2.543788 3.473606 2.739721 2.861458 7 H 2.127685 3.411069 4.205471 3.582209 3.879497 8 H 2.063616 3.055040 3.990684 3.425147 2.988681 9 H 2.150885 2.680938 3.713181 2.446892 2.959753 10 C 1.470364 2.543101 2.676539 3.411249 3.050680 11 H 2.151225 3.477122 3.714871 4.214072 3.984298 12 H 2.129363 2.745957 2.452444 3.584253 3.431333 13 H 2.061678 2.842518 2.928062 3.864489 2.965990 14 Cl 3.232000 3.614759 3.725241 3.407362 4.688325 6 7 8 9 10 6 C 0.000000 7 H 1.092641 0.000000 8 H 1.105691 1.754028 0.000000 9 H 1.090387 1.807388 1.779474 0.000000 10 C 2.543437 2.737523 2.857837 3.475285 0.000000 11 H 2.677444 2.445139 2.941160 3.713542 1.090167 12 H 3.407039 3.569867 3.876959 4.204916 1.092581 13 H 3.064326 3.437914 3.000352 3.997299 1.106587 14 Cl 3.624928 3.427387 4.697579 3.733870 3.630217 11 12 13 14 11 H 0.000000 12 H 1.807200 0.000000 13 H 1.781601 1.753122 0.000000 14 Cl 3.771732 3.409909 4.696195 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): 4.4560322 1.6931895 1.6927526 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 209.1041118480 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.203814 -0.363684 0.121753 2 C 2 1.9255 1.100 -0.026694 -0.070174 1.552601 3 H 3 1.4430 1.100 0.996036 -0.220801 1.899001 4 H 4 1.4430 1.100 -0.397258 0.925824 1.805868 5 H 5 1.4430 1.100 -0.678394 -0.787172 2.085641 6 C 6 1.9255 1.100 -1.456920 0.011668 -0.549447 7 H 7 1.4430 1.100 -1.287210 0.260742 -1.599697 8 H 8 1.4430 1.100 -2.078140 -0.903006 -0.552447 9 H 9 1.4430 1.100 -2.008115 0.797058 -0.031478 10 C 10 1.9255 1.100 0.760401 -1.234224 -0.567029 11 H 11 1.4430 1.100 0.627733 -1.258891 -1.648813 12 H 12 1.4430 1.100 1.788944 -0.990875 -0.290237 13 H 13 1.4430 1.100 0.575261 -2.250163 -0.169377 14 Cl 14 1.9735 1.100 1.304469 2.348631 -0.780609 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.60D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.007354 -0.009265 0.010818 Rot= 0.999994 -0.003295 0.001165 0.000063 Ang= -0.40 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= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 501. Iteration 1 A*A^-1 deviation from orthogonality is 1.13D-15 for 412 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 501. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 872 174. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -618.019739958 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 0.005136642 0.009588791 -0.002727432 2 6 0.000042704 -0.000557572 0.000519650 3 1 -0.000072854 0.000296104 0.000196707 4 1 0.000173223 -0.000196886 0.000195433 5 1 -0.000172289 0.000171091 0.000141833 6 6 -0.000778153 -0.000301882 -0.000621248 7 1 -0.000281299 0.000370010 0.000183275 8 1 -0.000173738 -0.000177714 0.000176916 9 1 0.000029953 -0.000175498 -0.000236577 10 6 -0.000076277 -0.001901979 0.000397400 11 1 0.000244298 -0.000060523 0.000110299 12 1 -0.000014777 0.000237080 -0.000262103 13 1 0.000064059 0.000081619 -0.000464813 14 17 -0.004121493 -0.007372641 0.002390661 ------------------------------------------------------------------- Cartesian Forces: Max 0.009588791 RMS 0.002233132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008777994 RMS 0.001140300 Search for a local minimum. Step number 4 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 4 DE= 1.84D-05 DEPred=-4.97D-05 R=-3.69D-01 Trust test=-3.69D-01 RLast= 3.56D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 Eigenvalues --- 0.00017 0.00086 0.00137 0.01564 0.01616 Eigenvalues --- 0.02456 0.04510 0.05155 0.05395 0.05558 Eigenvalues --- 0.05754 0.07311 0.15284 0.15801 0.15874 Eigenvalues --- 0.15991 0.16080 0.16441 0.16466 0.17357 Eigenvalues --- 0.17423 0.23644 0.24426 0.29893 0.31441 Eigenvalues --- 0.33528 0.33964 0.34140 0.34277 0.34333 Eigenvalues --- 0.34370 0.34554 0.34794 0.35575 0.35900 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-7.56849681D-05. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44439 0.28314 0.27246 Iteration 1 RMS(Cart)= 0.01728288 RMS(Int)= 0.00019922 Iteration 2 RMS(Cart)= 0.00021531 RMS(Int)= 0.00001413 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001413 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 2.78043 0.00096 -0.00049 0.00284 0.00236 2.78279 R2 2.77840 0.00118 0.00124 0.00257 0.00380 2.78220 R3 2.77859 0.00122 0.00348 0.00111 0.00459 2.78317 R4 6.10759 -0.00878 -0.00000 0.00000 0.00000 6.10759 R5 2.06028 -0.00005 0.00040 -0.00050 -0.00010 2.06019 R6 2.06445 -0.00020 -0.00015 -0.00022 -0.00037 2.06408 R7 2.08978 0.00008 0.00051 -0.00049 0.00002 2.08980 R8 2.06479 -0.00013 -0.00035 0.00002 -0.00033 2.06446 R9 2.08945 0.00024 0.00056 -0.00009 0.00047 2.08992 R10 2.06053 -0.00026 -0.00018 -0.00044 -0.00062 2.05992 R11 2.06012 -0.00013 0.00040 -0.00072 -0.00032 2.05980 R12 2.06468 -0.00002 -0.00053 0.00082 0.00029 2.06497 R13 2.09115 -0.00027 -0.00141 -0.00010 -0.00151 2.08964 A1 2.08935 0.00004 -0.00046 -0.00108 -0.00157 2.08778 A2 2.08830 -0.00004 -0.00011 -0.00175 -0.00189 2.08641 A3 1.61874 0.00010 0.01302 -0.00608 0.00696 1.62570 A4 2.09002 -0.00006 -0.00187 0.00099 -0.00092 2.08910 A5 1.62687 0.00007 0.00626 -0.00269 0.00359 1.63046 A6 1.63088 0.00015 -0.00721 0.01848 0.01127 1.64215 A7 1.97615 0.00034 0.00254 0.00199 0.00454 1.98069 A8 1.94603 0.00023 0.00342 -0.00243 0.00099 1.94702 A9 1.84260 0.00010 -0.00317 0.00281 -0.00037 1.84223 A10 1.95034 -0.00038 -0.00134 -0.00295 -0.00428 1.94606 A11 1.88609 -0.00007 0.00039 0.00280 0.00318 1.88927 A12 1.85404 -0.00024 -0.00243 -0.00190 -0.00434 1.84970 A13 1.94402 0.00045 0.00505 -0.00094 0.00411 1.94813 A14 1.84305 -0.00011 -0.00442 0.00300 -0.00141 1.84164 A15 1.97999 0.00006 -0.00082 0.00093 0.00012 1.98011 A16 1.84755 0.00004 0.00515 -0.00236 0.00278 1.85033 A17 1.95080 -0.00037 -0.00227 -0.00298 -0.00525 1.94555 A18 1.88928 -0.00008 -0.00267 0.00262 -0.00003 1.88925 A19 1.98060 0.00017 -0.00396 0.00565 0.00169 1.98230 A20 1.94635 -0.00016 0.00476 -0.00695 -0.00218 1.94417 A21 1.83953 0.00049 0.00086 0.00203 0.00292 1.84245 A22 1.95087 -0.00021 -0.00149 -0.00337 -0.00487 1.94600 A23 1.89173 -0.00032 -0.00687 0.00708 0.00023 1.89196 A24 1.84517 0.00005 0.00713 -0.00427 0.00291 1.84808 D1 -2.95557 -0.00011 -0.00040 -0.02620 -0.02659 -2.98216 D2 -0.73835 -0.00015 0.00274 -0.03062 -0.02787 -0.76621 D3 1.26765 -0.00027 -0.00025 -0.03247 -0.03271 1.23494 D4 0.37476 0.00025 0.01351 -0.01526 -0.00176 0.37300 D5 2.59199 0.00021 0.01665 -0.01968 -0.00304 2.58895 D6 -1.68520 0.00009 0.01366 -0.02154 -0.00789 -1.69309 D7 -1.29267 0.00003 0.01434 -0.03293 -0.01859 -1.31126 D8 0.92456 -0.00002 0.01748 -0.03735 -0.01987 0.90469 D9 2.93055 -0.00013 0.01449 -0.03920 -0.02471 2.90584 D10 2.59252 0.00003 0.00949 -0.02311 -0.01363 2.57889 D11 -1.69305 0.00024 0.01552 -0.02467 -0.00914 -1.70219 D12 0.37320 0.00011 0.00901 -0.01903 -0.01002 0.36318 D13 -0.73801 -0.00032 -0.00422 -0.03436 -0.03859 -0.77660 D14 1.25961 -0.00012 0.00181 -0.03592 -0.03411 1.22550 D15 -2.95733 -0.00025 -0.00470 -0.03027 -0.03499 -2.99231 D16 0.93431 -0.00012 -0.00916 -0.01441 -0.02357 0.91074 D17 2.93193 0.00009 -0.00312 -0.01598 -0.01908 2.91284 D18 -1.28501 -0.00004 -0.00964 -0.01033 -0.01996 -1.30497 D19 -2.98268 -0.00007 0.05020 -0.08471 -0.03452 -3.01721 D20 -0.76079 -0.00034 0.04889 -0.09053 -0.04163 -0.80242 D21 1.23319 -0.00009 0.06015 -0.09776 -0.03762 1.19556 D22 0.34772 0.00029 0.06394 -0.07354 -0.00961 0.33811 D23 2.56961 0.00001 0.06264 -0.07936 -0.01671 2.55290 D24 -1.71959 0.00026 0.07389 -0.08659 -0.01271 -1.73230 D25 -1.32228 0.00013 0.06107 -0.08127 -0.02020 -1.34248 D26 0.89961 -0.00015 0.05977 -0.08709 -0.02730 0.87231 D27 2.89359 0.00010 0.07102 -0.09432 -0.02330 2.87029 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.051081 0.001800 NO RMS Displacement 0.017280 0.001200 NO Predicted change in Energy=-3.786150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198230 -0.356043 0.118499 2 6 0 -0.025847 -0.071286 1.552973 3 1 0 0.990554 -0.238550 1.910038 4 1 0 -0.380426 0.929634 1.808864 5 1 0 -0.697583 -0.775686 2.077901 6 6 0 -1.456497 0.013504 -0.550675 7 1 0 -1.291592 0.286571 -1.595531 8 1 0 -2.064278 -0.910274 -0.568985 9 1 0 -2.019776 0.782209 -0.021484 10 6 0 0.760646 -1.239154 -0.566911 11 1 0 0.615729 -1.285922 -1.646220 12 1 0 1.791703 -0.982157 -0.312073 13 1 0 0.587501 -2.247538 -0.147447 14 17 0 1.304394 2.359624 -0.783221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472589 0.000000 3 H 2.153282 1.090204 0.000000 4 H 2.131547 1.092267 1.804017 0.000000 5 H 2.065117 1.105874 1.779466 1.755302 0.000000 6 C 1.472275 2.545444 3.479468 2.750390 2.847487 7 H 2.132204 3.412221 4.215799 3.582409 3.869798 8 H 2.064447 3.059707 3.991086 3.445980 2.981941 9 H 2.152497 2.680135 3.719518 2.461580 2.929616 10 C 1.472791 2.544877 2.681295 3.413209 3.055530 11 H 2.154400 3.481638 3.726185 4.223579 3.981734 12 H 2.130081 2.758908 2.476402 3.587683 3.457044 13 H 2.065394 2.829081 2.903744 3.854667 2.961412 14 Cl 3.232000 3.624454 3.755349 3.406228 4.692983 6 7 8 9 10 6 C 0.000000 7 H 1.092466 0.000000 8 H 1.105938 1.755926 0.000000 9 H 1.090061 1.803755 1.779392 0.000000 10 C 2.546593 2.756370 2.844004 3.480538 0.000000 11 H 2.680084 2.472484 2.912728 3.723281 1.089998 12 H 3.405741 3.572624 3.865199 4.210083 1.092735 13 H 3.074545 3.471260 2.999650 3.999140 1.105788 14 Cl 3.630547 3.420021 4.699582 3.757471 3.646047 11 12 13 14 11 H 0.000000 12 H 1.804199 0.000000 13 H 1.780961 1.754535 0.000000 14 Cl 3.809072 3.409831 4.705750 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): 4.4485443 1.6855677 1.6849552 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 208.8186965491 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198230 -0.356043 0.118499 2 C 2 1.9255 1.100 -0.025847 -0.071286 1.552973 3 H 3 1.4430 1.100 0.990554 -0.238550 1.910038 4 H 4 1.4430 1.100 -0.380426 0.929634 1.808864 5 H 5 1.4430 1.100 -0.697583 -0.775686 2.077901 6 C 6 1.9255 1.100 -1.456497 0.013504 -0.550675 7 H 7 1.4430 1.100 -1.291592 0.286571 -1.595531 8 H 8 1.4430 1.100 -2.064278 -0.910274 -0.568985 9 H 9 1.4430 1.100 -2.019776 0.782209 -0.021484 10 C 10 1.9255 1.100 0.760646 -1.239154 -0.566911 11 H 11 1.4430 1.100 0.615729 -1.285922 -1.646220 12 H 12 1.4430 1.100 1.791703 -0.982157 -0.312073 13 H 13 1.4430 1.100 0.587501 -2.247538 -0.147447 14 Cl 14 1.9735 1.100 1.304394 2.359624 -0.783221 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.67D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.002348 0.006683 -0.002430 Rot= 1.000000 -0.000123 -0.000132 -0.000501 Ang= -0.06 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 6.11D-15 for 511. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1214 905. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 511. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1215 991. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -618.019763425 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.003949847 0.007047582 -0.002453798 2 6 0.000130288 0.000171174 0.000010510 3 1 0.000039098 -0.000041660 -0.000131944 4 1 -0.000051693 0.000182768 -0.000080537 5 1 0.000044048 -0.000010390 -0.000049149 6 6 -0.000128899 0.000124143 0.000208885 7 1 0.000195107 -0.000148134 -0.000072436 8 1 0.000133738 -0.000004685 -0.000064726 9 1 0.000056300 0.000070120 0.000059474 10 6 -0.000266508 -0.000145598 0.000142823 11 1 -0.000036876 0.000229284 -0.000084112 12 1 0.000045250 0.000074585 0.000119424 13 1 0.000088822 0.000074916 -0.000055734 14 17 -0.004198521 -0.007624107 0.002451320 ------------------------------------------------------------------- Cartesian Forces: Max 0.007624107 RMS 0.001912087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009041967 RMS 0.001136079 Search for a local minimum. Step number 5 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 4 5 DE= -2.35D-05 DEPred=-3.79D-05 R= 6.20D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 8.4090D-02 3.8564D-01 Trust test= 6.20D-01 RLast= 1.29D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 0 Eigenvalues --- 0.00029 0.00100 0.00143 0.01546 0.01818 Eigenvalues --- 0.02562 0.04537 0.05149 0.05362 0.05567 Eigenvalues --- 0.05727 0.07309 0.15435 0.15783 0.15864 Eigenvalues --- 0.15999 0.16081 0.16409 0.16447 0.17372 Eigenvalues --- 0.17794 0.23602 0.24336 0.29972 0.31357 Eigenvalues --- 0.33541 0.33975 0.34131 0.34280 0.34333 Eigenvalues --- 0.34369 0.34524 0.34889 0.35464 0.35703 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-2.43872319D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.53470 0.12910 0.17803 0.15817 Iteration 1 RMS(Cart)= 0.02196654 RMS(Int)= 0.00043528 Iteration 2 RMS(Cart)= 0.00044559 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000553 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 2.78279 -0.00018 -0.00135 0.00069 -0.00067 2.78212 R2 2.78220 -0.00027 -0.00099 0.00094 -0.00005 2.78215 R3 2.78317 -0.00030 -0.00003 -0.00022 -0.00026 2.78291 R4 6.10759 -0.00904 0.00000 0.00000 0.00000 6.10759 R5 2.06019 -0.00001 0.00028 -0.00033 -0.00005 2.06014 R6 2.06408 0.00015 0.00007 0.00006 0.00013 2.06421 R7 2.08980 -0.00002 0.00030 -0.00001 0.00029 2.09009 R8 2.06446 0.00007 -0.00007 0.00004 -0.00003 2.06444 R9 2.08992 -0.00008 0.00012 -0.00026 -0.00014 2.08978 R10 2.05992 0.00005 0.00018 -0.00017 0.00001 2.05992 R11 2.05980 0.00008 0.00039 0.00002 0.00041 2.06021 R12 2.06497 0.00009 -0.00046 -0.00009 -0.00055 2.06442 R13 2.08964 -0.00012 -0.00013 0.00015 0.00002 2.08965 A1 2.08778 0.00011 0.00045 0.00060 0.00105 2.08883 A2 2.08641 0.00004 0.00080 0.00062 0.00143 2.08784 A3 1.62570 -0.00004 0.00454 -0.00149 0.00306 1.62876 A4 2.08910 -0.00013 -0.00070 -0.00068 -0.00137 2.08773 A5 1.63046 -0.00002 0.00206 -0.00362 -0.00154 1.62891 A6 1.64215 -0.00007 -0.00938 0.00260 -0.00679 1.63536 A7 1.98069 -0.00017 -0.00062 -0.00082 -0.00143 1.97926 A8 1.94702 -0.00009 0.00164 -0.00020 0.00144 1.94846 A9 1.84223 -0.00004 -0.00173 0.00055 -0.00118 1.84104 A10 1.94606 0.00014 0.00118 0.00036 0.00154 1.94760 A11 1.88927 0.00007 -0.00131 -0.00036 -0.00166 1.88761 A12 1.84970 0.00009 0.00061 0.00057 0.00117 1.85088 A13 1.94813 -0.00031 0.00116 -0.00233 -0.00117 1.94696 A14 1.84164 -0.00004 -0.00198 0.00186 -0.00011 1.84153 A15 1.98011 -0.00001 -0.00057 0.00025 -0.00031 1.97980 A16 1.85033 0.00005 0.00181 -0.00146 0.00035 1.85068 A17 1.94555 0.00019 0.00106 -0.00001 0.00106 1.94661 A18 1.88925 0.00012 -0.00163 0.00183 0.00021 1.88946 A19 1.98230 -0.00023 -0.00316 -0.00038 -0.00353 1.97877 A20 1.94417 -0.00016 0.00390 -0.00084 0.00306 1.94723 A21 1.84245 0.00021 -0.00087 0.00090 0.00005 1.84250 A22 1.94600 0.00014 0.00136 -0.00034 0.00101 1.94701 A23 1.89196 0.00009 -0.00426 0.00040 -0.00383 1.88813 A24 1.84808 -0.00001 0.00296 0.00044 0.00341 1.85150 D1 -2.98216 0.00005 0.01258 0.00720 0.01979 -2.96237 D2 -0.76621 0.00003 0.01507 0.00686 0.02193 -0.74428 D3 1.23494 0.00008 0.01562 0.00774 0.02336 1.25829 D4 0.37300 -0.00008 0.00953 0.00445 0.01397 0.38698 D5 2.58895 -0.00009 0.01202 0.00410 0.01612 2.60507 D6 -1.69309 -0.00005 0.01257 0.00498 0.01755 -1.67554 D7 -1.31126 0.00002 0.01766 0.00223 0.01989 -1.29137 D8 0.90469 0.00000 0.02015 0.00188 0.02203 0.92672 D9 2.90584 0.00005 0.02070 0.00276 0.02346 2.92930 D10 2.57889 -0.00002 0.01248 -0.00742 0.00506 2.58395 D11 -1.70219 -0.00013 0.01407 -0.00922 0.00485 -1.69735 D12 0.36318 -0.00002 0.01052 -0.00566 0.00486 0.36804 D13 -0.77660 0.00013 0.01572 -0.00450 0.01122 -0.76538 D14 1.22550 0.00001 0.01730 -0.00630 0.01100 1.23650 D15 -2.99231 0.00013 0.01376 -0.00273 0.01102 -2.98130 D16 0.91074 0.00002 0.00597 -0.00368 0.00230 0.91304 D17 2.91284 -0.00009 0.00756 -0.00549 0.00208 2.91492 D18 -1.30497 0.00002 0.00401 -0.00192 0.00209 -1.30288 D19 -3.01721 0.00021 0.04623 0.00181 0.04803 -2.96918 D20 -0.80242 0.00007 0.04876 0.00032 0.04908 -0.75334 D21 1.19556 0.00009 0.05368 0.00094 0.05463 1.25019 D22 0.33811 0.00005 0.04303 -0.00111 0.04192 0.38003 D23 2.55290 -0.00009 0.04556 -0.00259 0.04297 2.59588 D24 -1.73230 -0.00007 0.05049 -0.00198 0.04852 -1.68378 D25 -1.34248 0.00013 0.04615 0.00167 0.04782 -1.29466 D26 0.87231 -0.00001 0.04869 0.00018 0.04888 0.92118 D27 2.87029 0.00001 0.05361 0.00080 0.05442 2.92471 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.073109 0.001800 NO RMS Displacement 0.021968 0.001200 NO Predicted change in Energy=-1.239067D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198866 -0.356689 0.121997 2 6 0 -0.024707 -0.066913 1.554890 3 1 0 0.996781 -0.215301 1.905651 4 1 0 -0.398037 0.926612 1.813204 5 1 0 -0.678295 -0.785998 2.083134 6 6 0 -1.457027 0.010822 -0.548444 7 1 0 -1.291613 0.274440 -1.595629 8 1 0 -2.067231 -0.911398 -0.558298 9 1 0 -2.017213 0.785404 -0.024558 10 6 0 0.761617 -1.236821 -0.564698 11 1 0 0.640664 -1.247234 -1.648133 12 1 0 1.790893 -1.009274 -0.277915 13 1 0 0.555620 -2.254645 -0.184716 14 17 0 1.303712 2.351928 -0.800759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472237 0.000000 3 H 2.151972 1.090179 0.000000 4 H 2.132302 1.092335 1.805001 0.000000 5 H 2.064029 1.106030 1.778504 1.756258 0.000000 6 C 1.472251 2.545897 3.477770 2.745453 2.857717 7 H 2.131352 3.412820 4.211361 3.583846 3.877369 8 H 2.064290 3.057878 3.992965 3.433441 2.986977 9 H 2.152263 2.681637 3.716353 2.453373 2.950317 10 C 1.472655 2.545514 2.683548 3.417552 3.047557 11 H 2.152033 3.477820 3.717673 4.217270 3.984313 12 H 2.131887 2.746566 2.455396 3.593307 3.423638 13 H 2.065323 2.854676 2.953504 3.875764 2.970289 14 Cl 3.232000 3.628301 3.742930 3.429326 4.700188 6 7 8 9 10 6 C 0.000000 7 H 1.092453 0.000000 8 H 1.105865 1.756090 0.000000 9 H 1.090065 1.804396 1.779471 0.000000 10 C 2.545439 2.749998 2.847512 3.478943 0.000000 11 H 2.681852 2.460070 2.938235 3.719130 1.090216 12 H 3.415079 3.589727 3.869538 4.217432 1.092443 13 H 3.052112 3.434999 2.970392 3.985852 1.105797 14 Cl 3.628514 3.418112 4.698014 3.753002 3.637129 11 12 13 14 11 H 0.000000 12 H 1.804758 0.000000 13 H 1.778679 1.756569 0.000000 14 Cl 3.756547 3.436334 4.707405 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): 4.4488826 1.6869961 1.6867952 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 208.8604361897 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198866 -0.356689 0.121997 2 C 2 1.9255 1.100 -0.024707 -0.066913 1.554890 3 H 3 1.4430 1.100 0.996781 -0.215301 1.905651 4 H 4 1.4430 1.100 -0.398037 0.926612 1.813204 5 H 5 1.4430 1.100 -0.678295 -0.785998 2.083134 6 C 6 1.9255 1.100 -1.457027 0.010822 -0.548444 7 H 7 1.4430 1.100 -1.291613 0.274440 -1.595629 8 H 8 1.4430 1.100 -2.067231 -0.911398 -0.558298 9 H 9 1.4430 1.100 -2.017213 0.785404 -0.024558 10 C 10 1.9255 1.100 0.761617 -1.236821 -0.564698 11 H 11 1.4430 1.100 0.640664 -1.247234 -1.648133 12 H 12 1.4430 1.100 1.790893 -1.009274 -0.277915 13 H 13 1.4430 1.100 0.555620 -2.254645 -0.184716 14 Cl 14 1.9735 1.100 1.303712 2.351928 -0.800759 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000032 -0.002459 -0.003722 Rot= 0.999997 0.002069 -0.000928 0.000204 Ang= 0.26 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= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1196. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1196 1125. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1196. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 278 116. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -618.019776042 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.004351358 0.007701529 -0.002685973 2 6 -0.000011681 0.000003303 0.000064623 3 1 0.000000416 0.000007898 -0.000034324 4 1 0.000027092 0.000042260 -0.000042182 5 1 0.000008419 0.000024866 0.000024871 6 6 -0.000106838 -0.000137809 0.000098722 7 1 0.000013704 -0.000020599 0.000005000 8 1 -0.000005255 0.000040209 -0.000034070 9 1 0.000004236 0.000024838 0.000016551 10 6 0.000009824 0.000047109 -0.000055699 11 1 -0.000020005 -0.000030008 0.000004861 12 1 -0.000014436 -0.000063099 0.000019035 13 1 -0.000036856 -0.000031378 0.000055424 14 17 -0.004219978 -0.007609120 0.002563162 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701529 RMS 0.001998877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009070613 RMS 0.001134102 Search for a local minimum. Step number 6 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 4 5 6 DE= -1.26D-05 DEPred=-1.24D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 1.4142D-01 4.7897D-01 Trust test= 1.02D+00 RLast= 1.60D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 -1 0 Eigenvalues --- 0.00030 0.00081 0.00136 0.01527 0.01795 Eigenvalues --- 0.02737 0.04530 0.05151 0.05470 0.05624 Eigenvalues --- 0.05726 0.07304 0.15335 0.15825 0.15882 Eigenvalues --- 0.16007 0.16083 0.16438 0.16489 0.17379 Eigenvalues --- 0.17940 0.23610 0.24482 0.29960 0.31333 Eigenvalues --- 0.33505 0.33968 0.34138 0.34287 0.34335 Eigenvalues --- 0.34374 0.34536 0.34865 0.35441 0.35774 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.75399009D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63452 -0.23828 -0.19650 -0.24348 0.04374 Iteration 1 RMS(Cart)= 0.00699755 RMS(Int)= 0.00004350 Iteration 2 RMS(Cart)= 0.00004424 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 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 2.78212 0.00002 -0.00016 -0.00006 -0.00023 2.78190 R2 2.78215 0.00002 0.00028 -0.00009 0.00019 2.78234 R3 2.78291 0.00000 0.00048 -0.00040 0.00008 2.78299 R4 6.10759 -0.00907 -0.00000 0.00000 0.00000 6.10759 R5 2.06014 -0.00002 -0.00009 -0.00011 -0.00020 2.05994 R6 2.06421 0.00001 0.00025 0.00001 0.00025 2.06447 R7 2.09009 0.00001 0.00000 0.00004 0.00004 2.09013 R8 2.06444 -0.00000 0.00018 -0.00000 0.00018 2.06461 R9 2.08978 -0.00003 -0.00008 -0.00021 -0.00029 2.08949 R10 2.05992 0.00002 -0.00019 0.00016 -0.00004 2.05989 R11 2.06021 0.00000 0.00006 0.00002 0.00008 2.06028 R12 2.06442 -0.00001 0.00008 -0.00011 -0.00003 2.06439 R13 2.08965 0.00004 -0.00046 0.00041 -0.00004 2.08961 A1 2.08883 -0.00004 0.00034 -0.00048 -0.00017 2.08867 A2 2.08784 0.00003 0.00044 0.00021 0.00063 2.08847 A3 1.62876 -0.00002 0.00213 -0.00216 -0.00003 1.62873 A4 2.08773 0.00001 -0.00059 0.00022 -0.00039 2.08734 A5 1.62891 0.00001 -0.00074 0.00082 0.00008 1.62900 A6 1.63536 0.00003 -0.00202 0.00158 -0.00043 1.63493 A7 1.97926 -0.00003 0.00091 -0.00018 0.00072 1.97998 A8 1.94846 -0.00004 -0.00075 -0.00047 -0.00122 1.94724 A9 1.84104 0.00003 -0.00002 0.00029 0.00027 1.84131 A10 1.94760 0.00003 -0.00018 0.00011 -0.00007 1.94753 A11 1.88761 0.00000 0.00138 0.00028 0.00165 1.88926 A12 1.85088 0.00001 -0.00139 0.00003 -0.00136 1.84951 A13 1.94696 -0.00005 -0.00133 -0.00051 -0.00185 1.94511 A14 1.84153 0.00008 0.00009 0.00125 0.00133 1.84286 A15 1.97980 -0.00001 0.00052 -0.00021 0.00030 1.98010 A16 1.85068 -0.00003 -0.00029 -0.00030 -0.00059 1.85009 A17 1.94661 0.00002 -0.00048 -0.00021 -0.00069 1.94592 A18 1.88946 -0.00001 0.00161 0.00008 0.00168 1.89114 A19 1.97877 0.00001 -0.00068 0.00060 -0.00009 1.97867 A20 1.94723 0.00003 -0.00071 0.00112 0.00040 1.94763 A21 1.84250 -0.00006 0.00148 -0.00201 -0.00054 1.84196 A22 1.94701 0.00000 -0.00060 0.00099 0.00040 1.94740 A23 1.88813 0.00002 0.00000 -0.00045 -0.00046 1.88767 A24 1.85150 -0.00001 0.00080 -0.00057 0.00023 1.85172 D1 -2.96237 -0.00000 -0.00744 0.00048 -0.00697 -2.96934 D2 -0.74428 -0.00002 -0.00758 0.00009 -0.00749 -0.75177 D3 1.25829 -0.00001 -0.00960 0.00005 -0.00955 1.24875 D4 0.38698 0.00002 -0.00807 0.00073 -0.00735 0.37963 D5 2.60507 -0.00000 -0.00821 0.00034 -0.00787 2.59720 D6 -1.67554 0.00001 -0.01023 0.00030 -0.00992 -1.68547 D7 -1.29137 -0.00001 -0.00702 0.00012 -0.00690 -1.29827 D8 0.92672 -0.00003 -0.00716 -0.00027 -0.00743 0.91929 D9 2.92930 -0.00001 -0.00918 -0.00030 -0.00948 2.91981 D10 2.58395 -0.00001 -0.01408 -0.00139 -0.01547 2.56848 D11 -1.69735 -0.00002 -0.01503 -0.00129 -0.01632 -1.71367 D12 0.36804 0.00001 -0.01274 -0.00050 -0.01323 0.35480 D13 -0.76538 -0.00003 -0.01333 -0.00164 -0.01497 -0.78035 D14 1.23650 -0.00004 -0.01428 -0.00154 -0.01582 1.22069 D15 -2.98130 -0.00001 -0.01199 -0.00075 -0.01273 -2.99403 D16 0.91304 0.00001 -0.01616 0.00069 -0.01547 0.89757 D17 2.91492 -0.00000 -0.01711 0.00080 -0.01632 2.89861 D18 -1.30288 0.00003 -0.01482 0.00159 -0.01323 -1.31611 D19 -2.96918 -0.00002 0.00324 -0.00090 0.00234 -2.96684 D20 -0.75334 0.00002 0.00126 0.00188 0.00314 -0.75020 D21 1.25019 -0.00000 0.00268 0.00062 0.00330 1.25348 D22 0.38003 0.00001 0.00250 -0.00056 0.00193 0.38197 D23 2.59588 0.00005 0.00052 0.00222 0.00273 2.59861 D24 -1.68378 0.00002 0.00194 0.00095 0.00289 -1.68089 D25 -1.29466 -0.00002 0.00459 -0.00246 0.00214 -1.29252 D26 0.92118 0.00002 0.00261 0.00032 0.00294 0.92412 D27 2.92471 -0.00001 0.00404 -0.00094 0.00309 2.92781 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.024115 0.001800 NO RMS Displacement 0.006998 0.001200 NO Predicted change in Energy=-7.423682D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198645 -0.357188 0.122865 2 6 0 -0.023434 -0.065612 1.555140 3 1 0 0.996577 -0.219563 1.907466 4 1 0 -0.390466 0.931330 1.809867 5 1 0 -0.683874 -0.777505 2.084644 6 6 0 -1.457672 0.009120 -0.546822 7 1 0 -1.289258 0.286263 -1.590128 8 1 0 -2.061633 -0.916755 -0.571059 9 1 0 -2.024221 0.774732 -0.016672 10 6 0 0.761449 -1.237318 -0.564467 11 1 0 0.640408 -1.246851 -1.647941 12 1 0 1.790909 -1.011312 -0.277186 13 1 0 0.553868 -2.255216 -0.185611 14 17 0 1.302291 2.350809 -0.804369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472117 0.000000 3 H 2.152277 1.090072 0.000000 4 H 2.131443 1.092469 1.804983 0.000000 5 H 2.064144 1.106051 1.779496 1.755479 0.000000 6 C 1.472349 2.545755 3.478385 2.746523 2.853447 7 H 2.130213 3.408641 4.208808 3.575459 3.873247 8 H 2.065277 3.065847 3.997725 3.446306 2.995057 9 H 2.152543 2.679537 3.717008 2.455591 2.936239 10 C 1.472696 2.545913 2.683573 3.415758 3.052569 11 H 2.152037 3.477893 3.717943 4.214690 3.988258 12 H 2.132192 2.746564 2.455716 3.589992 3.428916 13 H 2.064932 2.856197 2.953109 3.876567 2.978204 14 Cl 3.232000 3.628212 3.748910 3.422657 4.698681 6 7 8 9 10 6 C 0.000000 7 H 1.092547 0.000000 8 H 1.105713 1.755653 0.000000 9 H 1.090045 1.804033 1.780414 0.000000 10 C 2.545273 2.752939 2.841230 3.479710 0.000000 11 H 2.681766 2.465236 2.927399 3.721301 1.090256 12 H 3.415738 3.590953 3.864890 4.220549 1.092427 13 H 3.050244 3.439316 2.963257 3.981918 1.105775 14 Cl 3.628669 3.405275 4.695465 3.764329 3.636581 11 12 13 14 11 H 0.000000 12 H 1.805021 0.000000 13 H 1.778398 1.756688 0.000000 14 Cl 3.754046 3.438100 4.707278 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): 4.4488008 1.6872379 1.6869493 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 208.8681010478 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198645 -0.357188 0.122865 2 C 2 1.9255 1.100 -0.023434 -0.065612 1.555140 3 H 3 1.4430 1.100 0.996577 -0.219563 1.907466 4 H 4 1.4430 1.100 -0.390466 0.931330 1.809867 5 H 5 1.4430 1.100 -0.683874 -0.777505 2.084644 6 C 6 1.9255 1.100 -1.457672 0.009120 -0.546822 7 H 7 1.4430 1.100 -1.289258 0.286263 -1.590128 8 H 8 1.4430 1.100 -2.061633 -0.916755 -0.571059 9 H 9 1.4430 1.100 -2.024221 0.774732 -0.016672 10 C 10 1.9255 1.100 0.761449 -1.237318 -0.564467 11 H 11 1.4430 1.100 0.640408 -1.246851 -1.647941 12 H 12 1.4430 1.100 1.790909 -1.011312 -0.277186 13 H 13 1.4430 1.100 0.553868 -2.255216 -0.185611 14 Cl 14 1.9735 1.100 1.302291 2.350809 -0.804369 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.68D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000306 -0.000779 -0.000458 Rot= 1.000000 0.000415 -0.000335 -0.000105 Ang= 0.06 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 4.66D-15 for 540. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 887 605. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 540. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 694 502. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -618.019777241 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.004337531 0.007604251 -0.002677725 2 6 -0.000115020 0.000034839 0.000049046 3 1 0.000029751 -0.000016178 -0.000010740 4 1 0.000050698 0.000042551 -0.000054678 5 1 0.000067828 0.000004807 0.000021134 6 6 -0.000083721 -0.000134141 0.000100355 7 1 0.000005603 -0.000035386 -0.000030082 8 1 -0.000011729 0.000053854 -0.000026469 9 1 0.000015749 0.000022136 0.000015772 10 6 -0.000022308 0.000134310 -0.000051337 11 1 -0.000010908 -0.000019091 0.000011745 12 1 -0.000025674 -0.000054231 0.000002970 13 1 -0.000044556 -0.000062485 0.000084092 14 17 -0.004193243 -0.007575238 0.002565919 ------------------------------------------------------------------- Cartesian Forces: Max 0.007604251 RMS 0.001984892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009030556 RMS 0.001129197 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -1.20D-06 DEPred=-7.42D-07 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 5.18D-02 DXNew= 2.3784D-01 1.5551D-01 Trust test= 1.62D+00 RLast= 5.18D-02 DXMaxT set to 1.56D-01 ITU= 1 1 1 -1 0 -1 0 Eigenvalues --- 0.00035 0.00068 0.00130 0.01466 0.01748 Eigenvalues --- 0.02437 0.04490 0.05163 0.05269 0.05701 Eigenvalues --- 0.05764 0.07350 0.14962 0.15832 0.15875 Eigenvalues --- 0.16021 0.16085 0.16298 0.16482 0.16954 Eigenvalues --- 0.18161 0.23598 0.24321 0.29960 0.31354 Eigenvalues --- 0.33436 0.33947 0.34157 0.34335 0.34358 Eigenvalues --- 0.34386 0.34560 0.34842 0.35307 0.36424 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 7 6 5 4 3 2 RFO step: Lambda=-9.64146467D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33533 -0.81548 0.12645 0.11925 0.23081 RFO-DIIS coefs: 0.00363 Iteration 1 RMS(Cart)= 0.00580469 RMS(Int)= 0.00002412 Iteration 2 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 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 2.78190 0.00001 -0.00013 0.00033 0.00020 2.78210 R2 2.78234 0.00002 -0.00014 0.00040 0.00025 2.78259 R3 2.78299 -0.00008 -0.00006 -0.00023 -0.00029 2.78270 R4 6.10759 -0.00903 0.00000 0.00000 0.00000 6.10759 R5 2.05994 0.00002 0.00006 0.00002 0.00008 2.06002 R6 2.06447 -0.00000 -0.00011 -0.00001 -0.00013 2.06434 R7 2.09013 -0.00001 0.00009 -0.00010 -0.00001 2.09013 R8 2.06461 0.00003 -0.00012 0.00010 -0.00001 2.06460 R9 2.08949 -0.00004 0.00002 -0.00013 -0.00011 2.08938 R10 2.05989 0.00001 0.00014 -0.00007 0.00007 2.05995 R11 2.06028 -0.00001 0.00006 -0.00004 0.00002 2.06030 R12 2.06439 -0.00002 -0.00017 -0.00006 -0.00023 2.06415 R13 2.08961 0.00008 0.00021 0.00018 0.00039 2.09001 A1 2.08867 -0.00000 -0.00030 0.00016 -0.00013 2.08854 A2 2.08847 0.00001 -0.00004 0.00007 0.00004 2.08851 A3 1.62873 -0.00002 -0.00011 -0.00046 -0.00057 1.62816 A4 2.08734 -0.00001 0.00009 -0.00023 -0.00012 2.08722 A5 1.62900 0.00002 0.00130 -0.00050 0.00080 1.62979 A6 1.63493 0.00002 -0.00017 0.00097 0.00080 1.63573 A7 1.97998 -0.00003 -0.00033 -0.00026 -0.00059 1.97939 A8 1.94724 -0.00004 0.00064 -0.00014 0.00051 1.94775 A9 1.84131 0.00004 -0.00034 0.00033 -0.00001 1.84130 A10 1.94753 0.00003 0.00014 -0.00008 0.00006 1.94759 A11 1.88926 -0.00003 -0.00064 -0.00029 -0.00092 1.88833 A12 1.84951 0.00004 0.00050 0.00050 0.00101 1.85052 A13 1.94511 -0.00003 0.00093 -0.00040 0.00054 1.94566 A14 1.84286 0.00009 -0.00018 0.00062 0.00044 1.84331 A15 1.98010 -0.00003 -0.00043 -0.00014 -0.00057 1.97953 A16 1.85009 -0.00004 0.00064 -0.00033 0.00031 1.85040 A17 1.94592 0.00003 0.00007 -0.00005 0.00002 1.94594 A18 1.89114 -0.00001 -0.00107 0.00035 -0.00071 1.89043 A19 1.97867 0.00001 -0.00018 0.00001 -0.00017 1.97850 A20 1.94763 0.00003 0.00151 -0.00019 0.00132 1.94895 A21 1.84196 -0.00007 -0.00135 0.00007 -0.00127 1.84069 A22 1.94740 -0.00001 0.00062 -0.00022 0.00039 1.94780 A23 1.88767 0.00003 -0.00120 0.00025 -0.00094 1.88673 A24 1.85172 -0.00000 0.00038 0.00013 0.00052 1.85224 D1 -2.96934 -0.00001 0.00495 0.00001 0.00496 -2.96438 D2 -0.75177 -0.00003 0.00541 -0.00043 0.00498 -0.74680 D3 1.24875 0.00001 0.00612 0.00028 0.00641 1.25515 D4 0.37963 0.00001 0.00610 0.00004 0.00613 0.38576 D5 2.59720 -0.00002 0.00656 -0.00040 0.00616 2.60335 D6 -1.68547 0.00003 0.00727 0.00031 0.00759 -1.67788 D7 -1.29827 -0.00001 0.00636 -0.00082 0.00553 -1.29274 D8 0.91929 -0.00003 0.00682 -0.00127 0.00555 0.92485 D9 2.91981 0.00002 0.00753 -0.00055 0.00698 2.92680 D10 2.56848 -0.00000 0.00787 -0.00016 0.00771 2.57619 D11 -1.71367 -0.00001 0.00898 -0.00039 0.00859 -1.70508 D12 0.35480 0.00001 0.00734 0.00035 0.00769 0.36250 D13 -0.78035 -0.00002 0.00671 -0.00015 0.00655 -0.77380 D14 1.22069 -0.00003 0.00782 -0.00039 0.00743 1.22812 D15 -2.99403 0.00000 0.00618 0.00036 0.00653 -2.98750 D16 0.89757 0.00002 0.00728 0.00065 0.00793 0.90549 D17 2.89861 0.00000 0.00839 0.00042 0.00881 2.90741 D18 -1.31611 0.00003 0.00675 0.00116 0.00791 -1.30820 D19 -2.96684 -0.00001 0.00759 0.00041 0.00800 -2.95884 D20 -0.75020 0.00002 0.00955 -0.00004 0.00951 -0.74070 D21 1.25348 -0.00000 0.00999 0.00006 0.01005 1.26353 D22 0.38197 0.00001 0.00879 0.00040 0.00918 0.39115 D23 2.59861 0.00004 0.01075 -0.00006 0.01069 2.60929 D24 -1.68089 0.00001 0.01118 0.00004 0.01123 -1.66966 D25 -1.29252 -0.00002 0.00736 0.00045 0.00781 -1.28471 D26 0.92412 0.00001 0.00932 -0.00001 0.00931 0.93343 D27 2.92781 -0.00002 0.00976 0.00009 0.00986 2.93766 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.014824 0.001800 NO RMS Displacement 0.005805 0.001200 NO Predicted change in Energy=-1.712820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.198093 -0.356600 0.122486 2 6 0 -0.023235 -0.064761 1.554862 3 1 0 0.998211 -0.213106 1.905569 4 1 0 -0.395713 0.929722 1.811002 5 1 0 -0.677828 -0.781820 2.084648 6 6 0 -1.457651 0.008474 -0.547170 7 1 0 -1.291207 0.278418 -1.592669 8 1 0 -2.064664 -0.915506 -0.563512 9 1 0 -2.020823 0.779011 -0.020495 10 6 0 0.761968 -1.236858 -0.564396 11 1 0 0.646213 -1.240336 -1.648493 12 1 0 1.791072 -1.018357 -0.270576 13 1 0 0.546086 -2.255820 -0.192492 14 17 0 1.301962 2.352471 -0.803037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472225 0.000000 3 H 2.152003 1.090116 0.000000 4 H 2.131844 1.092403 1.804999 0.000000 5 H 2.064228 1.106047 1.778935 1.756088 0.000000 6 C 1.472482 2.545869 3.477971 2.745429 2.856423 7 H 2.130704 3.410641 4.209595 3.579256 3.875951 8 H 2.065685 3.062468 3.996364 3.439270 2.992313 9 H 2.152301 2.680310 3.715991 2.453177 2.944734 10 C 1.472542 2.545900 2.684139 3.417134 3.049181 11 H 2.151792 3.477301 3.716243 4.214601 3.987439 12 H 2.132885 2.744682 2.452074 3.593050 3.420307 13 H 2.063989 2.859739 2.962930 3.879258 2.975905 14 Cl 3.232000 3.627512 3.743127 3.426298 4.699157 6 7 8 9 10 6 C 0.000000 7 H 1.092539 0.000000 8 H 1.105654 1.755806 0.000000 9 H 1.090081 1.804069 1.779938 0.000000 10 C 2.545164 2.751170 2.844841 3.479007 0.000000 11 H 2.683036 2.462382 2.937951 3.720380 1.090266 12 H 3.418346 3.595831 3.868216 4.221803 1.092304 13 H 3.044304 3.429067 2.958059 3.978543 1.105984 14 Cl 3.629773 3.413171 4.698002 3.758863 3.637558 11 12 13 14 11 H 0.000000 12 H 1.805169 0.000000 13 H 1.777969 1.757100 0.000000 14 Cl 3.748742 3.447496 4.709614 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): 4.4488709 1.6868505 1.6865110 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 208.8540508591 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198093 -0.356600 0.122486 2 C 2 1.9255 1.100 -0.023235 -0.064761 1.554862 3 H 3 1.4430 1.100 0.998211 -0.213106 1.905569 4 H 4 1.4430 1.100 -0.395713 0.929722 1.811002 5 H 5 1.4430 1.100 -0.677828 -0.781820 2.084648 6 C 6 1.9255 1.100 -1.457651 0.008474 -0.547170 7 H 7 1.4430 1.100 -1.291207 0.278418 -1.592669 8 H 8 1.4430 1.100 -2.064664 -0.915506 -0.563512 9 H 9 1.4430 1.100 -2.020823 0.779011 -0.020495 10 C 10 1.9255 1.100 0.761968 -1.236858 -0.564396 11 H 11 1.4430 1.100 0.646213 -1.240336 -1.648493 12 H 12 1.4430 1.100 1.791072 -1.018357 -0.270576 13 H 13 1.4430 1.100 0.546086 -2.255820 -0.192492 14 Cl 14 1.9735 1.100 1.301962 2.352471 -0.803037 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.69D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.000285 0.000986 0.000268 Rot= 1.000000 -0.000136 0.000091 -0.000155 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= 4450572. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1211. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 769 477. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1211. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 691 488. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -618.019777611 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 0.004240941 0.007631923 -0.002628000 2 6 -0.000023553 0.000036126 0.000015108 3 1 0.000013025 0.000000729 -0.000008674 4 1 0.000034533 0.000023364 -0.000025155 5 1 0.000024690 0.000022823 0.000013117 6 6 -0.000015820 -0.000004013 0.000035571 7 1 -0.000015592 -0.000022799 0.000001830 8 1 0.000004308 0.000007134 0.000006400 9 1 -0.000002874 -0.000000377 0.000008653 10 6 -0.000002142 0.000031584 -0.000034587 11 1 -0.000016183 -0.000034826 0.000009484 12 1 -0.000006023 -0.000042839 -0.000000821 13 1 -0.000018932 -0.000022743 0.000037754 14 17 -0.004216379 -0.007626087 0.002569321 ------------------------------------------------------------------- Cartesian Forces: Max 0.007631923 RMS 0.001986209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009084902 RMS 0.001135663 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -3.70D-07 DEPred=-1.71D-07 R= 2.16D+00 Trust test= 2.16D+00 RLast= 4.13D-02 DXMaxT set to 1.56D-01 ITU= 0 1 1 1 -1 0 -1 0 Eigenvalues --- 0.00038 0.00066 0.00127 0.01399 0.01731 Eigenvalues --- 0.02193 0.04496 0.04829 0.05198 0.05639 Eigenvalues --- 0.05745 0.06831 0.14390 0.15743 0.15866 Eigenvalues --- 0.15983 0.16081 0.16161 0.16484 0.17070 Eigenvalues --- 0.18030 0.23601 0.24369 0.29955 0.30962 Eigenvalues --- 0.33428 0.33778 0.33981 0.34297 0.34337 Eigenvalues --- 0.34369 0.34423 0.34967 0.35335 0.36044 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 8 7 6 5 4 3 2 RFO step: Lambda=-8.13083436D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.93455 -0.27870 -0.56990 0.06578 -0.02462 RFO-DIIS coefs: -0.15481 0.02771 Iteration 1 RMS(Cart)= 0.00619213 RMS(Int)= 0.00003110 Iteration 2 RMS(Cart)= 0.00003170 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 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 2.78210 0.00001 -0.00009 0.00003 -0.00006 2.78204 R2 2.78259 -0.00000 0.00017 -0.00003 0.00014 2.78272 R3 2.78270 0.00001 -0.00030 0.00010 -0.00020 2.78250 R4 6.10759 -0.00908 0.00000 0.00000 -0.00000 6.10759 R5 2.06002 0.00000 -0.00009 0.00000 -0.00009 2.05993 R6 2.06434 -0.00001 0.00020 -0.00003 0.00018 2.06452 R7 2.09013 -0.00000 -0.00008 -0.00000 -0.00008 2.09005 R8 2.06460 -0.00000 0.00026 -0.00005 0.00020 2.06480 R9 2.08938 -0.00001 -0.00034 0.00005 -0.00030 2.08909 R10 2.05995 0.00000 -0.00002 -0.00002 -0.00005 2.05991 R11 2.06030 -0.00001 0.00001 -0.00001 -0.00000 2.06030 R12 2.06415 -0.00000 -0.00004 0.00003 -0.00001 2.06414 R13 2.09001 0.00002 0.00020 -0.00000 0.00020 2.09020 A1 2.08854 -0.00001 -0.00019 -0.00002 -0.00021 2.08833 A2 2.08851 0.00001 0.00046 0.00004 0.00050 2.08901 A3 1.62816 -0.00001 -0.00087 -0.00005 -0.00092 1.62724 A4 2.08722 0.00000 -0.00022 -0.00002 -0.00024 2.08697 A5 1.62979 0.00000 0.00046 -0.00031 0.00015 1.62994 A6 1.63573 0.00002 0.00021 0.00035 0.00056 1.63629 A7 1.97939 -0.00001 0.00050 -0.00000 0.00049 1.97989 A8 1.94775 -0.00001 -0.00136 0.00008 -0.00129 1.94646 A9 1.84130 0.00001 0.00057 -0.00001 0.00056 1.84186 A10 1.94759 0.00001 -0.00016 0.00002 -0.00015 1.94744 A11 1.88833 -0.00001 0.00131 -0.00015 0.00115 1.88948 A12 1.85052 0.00001 -0.00078 0.00006 -0.00071 1.84980 A13 1.94566 0.00000 -0.00159 0.00027 -0.00132 1.94433 A14 1.84331 -0.00000 0.00152 -0.00049 0.00103 1.84434 A15 1.97953 0.00000 0.00009 0.00015 0.00023 1.97976 A16 1.85040 -0.00001 -0.00067 -0.00008 -0.00075 1.84965 A17 1.94594 0.00000 -0.00055 0.00017 -0.00038 1.94556 A18 1.89043 0.00000 0.00140 -0.00009 0.00131 1.89174 A19 1.97850 0.00001 0.00030 0.00001 0.00031 1.97881 A20 1.94895 0.00003 0.00029 0.00006 0.00035 1.94929 A21 1.84069 -0.00003 -0.00091 0.00010 -0.00081 1.83989 A22 1.94780 -0.00001 0.00042 -0.00004 0.00037 1.94817 A23 1.88673 0.00000 0.00002 -0.00004 -0.00003 1.88670 A24 1.85224 -0.00001 -0.00023 -0.00009 -0.00032 1.85192 D1 -2.96438 -0.00001 -0.00829 -0.00003 -0.00832 -2.97270 D2 -0.74680 -0.00001 -0.00925 0.00005 -0.00919 -0.75599 D3 1.25515 -0.00000 -0.01051 0.00016 -0.01035 1.24481 D4 0.38576 0.00000 -0.00848 -0.00005 -0.00853 0.37724 D5 2.60335 -0.00000 -0.00944 0.00004 -0.00940 2.59395 D6 -1.67788 0.00001 -0.01070 0.00014 -0.01056 -1.68844 D7 -1.29274 -0.00001 -0.00828 -0.00043 -0.00870 -1.30144 D8 0.92485 -0.00002 -0.00924 -0.00034 -0.00958 0.91527 D9 2.92680 -0.00000 -0.01050 -0.00023 -0.01073 2.91606 D10 2.57619 0.00000 -0.01214 0.00019 -0.01195 2.56424 D11 -1.70508 -0.00001 -0.01285 -0.00004 -0.01290 -1.71797 D12 0.36250 -0.00001 -0.01013 -0.00038 -0.01051 0.35199 D13 -0.77380 -0.00001 -0.01186 0.00022 -0.01165 -0.78545 D14 1.22812 -0.00002 -0.01258 -0.00002 -0.01260 1.21552 D15 -2.98750 -0.00002 -0.00985 -0.00036 -0.01021 -2.99771 D16 0.90549 0.00001 -0.01138 0.00044 -0.01094 0.89455 D17 2.90741 0.00000 -0.01210 0.00020 -0.01189 2.89552 D18 -1.30820 0.00000 -0.00937 -0.00014 -0.00951 -1.31771 D19 -2.95884 -0.00001 -0.00073 -0.00001 -0.00074 -2.95958 D20 -0.74070 0.00001 0.00032 -0.00001 0.00031 -0.74038 D21 1.26353 -0.00000 -0.00033 -0.00002 -0.00035 1.26318 D22 0.39115 0.00000 -0.00093 -0.00002 -0.00095 0.39020 D23 2.60929 0.00002 0.00013 -0.00003 0.00010 2.60939 D24 -1.66966 0.00001 -0.00053 -0.00004 -0.00057 -1.67023 D25 -1.28471 -0.00001 -0.00156 0.00014 -0.00141 -1.28613 D26 0.93343 0.00001 -0.00050 0.00014 -0.00036 0.93307 D27 2.93766 -0.00001 -0.00116 0.00012 -0.00103 2.93663 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.019547 0.001800 NO RMS Displacement 0.006192 0.001200 NO Predicted change in Energy=-3.053888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197844 -0.357126 0.122825 2 6 0 -0.022176 -0.063929 1.554791 3 1 0 0.997553 -0.219322 1.907295 4 1 0 -0.386819 0.934510 1.807182 5 1 0 -0.684223 -0.773210 2.085696 6 6 0 -1.458142 0.006999 -0.546112 7 1 0 -1.289634 0.287501 -1.588609 8 1 0 -2.060125 -0.919809 -0.573856 9 1 0 -2.026329 0.770300 -0.014363 10 6 0 0.761817 -1.237287 -0.564518 11 1 0 0.644666 -1.242249 -1.648459 12 1 0 1.791231 -1.018614 -0.271939 13 1 0 0.546390 -2.255844 -0.190938 14 17 0 1.299934 2.353011 -0.803266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472193 0.000000 3 H 2.152277 1.090070 0.000000 4 H 2.130984 1.092496 1.804948 0.000000 5 H 2.064596 1.106004 1.779603 1.755656 0.000000 6 C 1.472554 2.545746 3.478630 2.746999 2.852033 7 H 2.129919 3.407479 4.208258 3.572827 3.871970 8 H 2.066413 3.068697 3.999523 3.450767 2.997968 9 H 2.152502 2.678584 3.716986 2.456214 2.931539 10 C 1.472438 2.546151 2.683595 3.414825 3.054510 11 H 2.151909 3.477632 3.716759 4.212327 3.991223 12 H 2.133032 2.745325 2.453131 3.589058 3.427322 13 H 2.063362 2.859253 2.958640 3.878366 2.982562 14 Cl 3.232000 3.626293 3.749063 3.416389 4.696407 6 7 8 9 10 6 C 0.000000 7 H 1.092646 0.000000 8 H 1.105497 1.755271 0.000000 9 H 1.090056 1.803902 1.780629 0.000000 10 C 2.544956 2.753578 2.839759 3.479488 0.000000 11 H 2.682832 2.466827 2.928248 3.722209 1.090265 12 H 3.418403 3.596010 3.864435 4.223781 1.092297 13 H 3.043806 3.434104 2.953902 3.975879 1.106088 14 Cl 3.629998 3.404256 4.696166 3.767143 3.638243 11 12 13 14 11 H 0.000000 12 H 1.805390 0.000000 13 H 1.778033 1.756965 0.000000 14 Cl 3.750950 3.448412 4.710024 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): 4.4489616 1.6870551 1.6865909 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 208.8616425711 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.197844 -0.357126 0.122825 2 C 2 1.9255 1.100 -0.022176 -0.063929 1.554791 3 H 3 1.4430 1.100 0.997553 -0.219322 1.907295 4 H 4 1.4430 1.100 -0.386819 0.934510 1.807182 5 H 5 1.4430 1.100 -0.684223 -0.773210 2.085696 6 C 6 1.9255 1.100 -1.458142 0.006999 -0.546112 7 H 7 1.4430 1.100 -1.289634 0.287501 -1.588609 8 H 8 1.4430 1.100 -2.060125 -0.919809 -0.573856 9 H 9 1.4430 1.100 -2.026329 0.770300 -0.014363 10 C 10 1.9255 1.100 0.761817 -1.237287 -0.564518 11 H 11 1.4430 1.100 0.644666 -1.242249 -1.648459 12 H 12 1.4430 1.100 1.791231 -1.018614 -0.271939 13 H 13 1.4430 1.100 0.546390 -2.255844 -0.190938 14 Cl 14 1.9735 1.100 1.299934 2.353011 -0.803266 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.68D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000532 -0.000211 0.000317 Rot= 1.000000 0.000029 -0.000160 -0.000239 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= 4443267. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1205. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1205 191. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1205. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1213 989. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -618.019777916 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 0.004179684 0.007581728 -0.002591563 2 6 -0.000027152 0.000009097 -0.000008868 3 1 0.000024460 0.000015116 -0.000007388 4 1 0.000027678 0.000024096 -0.000019463 5 1 0.000031940 0.000022597 0.000009253 6 6 0.000019477 0.000014857 0.000014718 7 1 -0.000009852 -0.000018369 -0.000001309 8 1 -0.000011895 -0.000009456 0.000028018 9 1 0.000004320 0.000007217 0.000003395 10 6 -0.000025094 -0.000015847 0.000012865 11 1 -0.000014108 -0.000020050 0.000002324 12 1 -0.000005814 -0.000010668 -0.000007901 13 1 -0.000006685 0.000000691 0.000014061 14 17 -0.004186960 -0.007601009 0.002551856 ------------------------------------------------------------------- Cartesian Forces: Max 0.007601009 RMS 0.001973009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009045233 RMS 0.001130667 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -3.05D-07 DEPred=-3.05D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 4.48D-02 DXMaxT set to 1.56D-01 ITU= 0 0 1 1 1 -1 0 -1 0 Eigenvalues --- 0.00036 0.00069 0.00128 0.01347 0.01766 Eigenvalues --- 0.02111 0.04499 0.04700 0.05248 0.05593 Eigenvalues --- 0.05750 0.06829 0.14590 0.15757 0.15873 Eigenvalues --- 0.15963 0.16081 0.16219 0.16528 0.17173 Eigenvalues --- 0.17829 0.23634 0.24424 0.29979 0.31263 Eigenvalues --- 0.33390 0.33908 0.34011 0.34282 0.34337 Eigenvalues --- 0.34372 0.34441 0.34951 0.35392 0.36193 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.07622276D-07. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 0.80598 0.37050 -0.21295 0.05419 -0.00291 RFO-DIIS coefs: -0.00416 -0.01066 0.00000 Iteration 1 RMS(Cart)= 0.00192667 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 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 2.78204 -0.00001 0.00006 -0.00003 0.00003 2.78207 R2 2.78272 -0.00002 0.00002 -0.00007 -0.00006 2.78267 R3 2.78250 -0.00001 -0.00002 0.00004 0.00002 2.78252 R4 6.10759 -0.00905 0.00000 0.00000 0.00000 6.10759 R5 2.05993 0.00001 0.00003 0.00001 0.00004 2.05998 R6 2.06452 -0.00000 -0.00006 -0.00001 -0.00006 2.06445 R7 2.09005 -0.00001 0.00001 -0.00001 -0.00000 2.09004 R8 2.06480 0.00000 -0.00004 -0.00001 -0.00005 2.06475 R9 2.08909 0.00001 0.00004 0.00004 0.00008 2.08917 R10 2.05991 -0.00000 0.00002 -0.00000 0.00002 2.05992 R11 2.06030 0.00000 -0.00000 0.00001 0.00000 2.06031 R12 2.06414 0.00000 -0.00003 0.00001 -0.00002 2.06413 R13 2.09020 -0.00001 0.00002 -0.00003 -0.00001 2.09019 A1 2.08833 0.00000 0.00003 -0.00002 0.00002 2.08834 A2 2.08901 -0.00000 -0.00010 0.00000 -0.00010 2.08891 A3 1.62724 -0.00000 0.00006 -0.00003 0.00003 1.62727 A4 2.08697 -0.00000 0.00004 0.00001 0.00005 2.08702 A5 1.62994 0.00000 0.00005 -0.00005 -0.00000 1.62994 A6 1.63629 -0.00000 0.00006 0.00008 0.00014 1.63643 A7 1.97989 -0.00000 -0.00020 -0.00001 -0.00021 1.97967 A8 1.94646 -0.00001 0.00033 -0.00001 0.00032 1.94678 A9 1.84186 0.00001 -0.00009 0.00003 -0.00006 1.84180 A10 1.94744 0.00000 0.00003 -0.00002 0.00001 1.94745 A11 1.88948 -0.00001 -0.00039 -0.00002 -0.00041 1.88907 A12 1.84980 0.00001 0.00032 0.00005 0.00037 1.85017 A13 1.94433 -0.00000 0.00035 0.00005 0.00040 1.94473 A14 1.84434 -0.00001 -0.00014 -0.00015 -0.00029 1.84404 A15 1.97976 0.00000 -0.00013 0.00005 -0.00008 1.97969 A16 1.84965 0.00000 0.00018 0.00001 0.00019 1.84984 A17 1.94556 0.00000 0.00009 0.00005 0.00014 1.94569 A18 1.89174 0.00000 -0.00037 -0.00002 -0.00039 1.89135 A19 1.97881 0.00000 -0.00007 0.00002 -0.00004 1.97877 A20 1.94929 -0.00000 0.00008 0.00001 0.00009 1.94938 A21 1.83989 0.00000 0.00000 0.00003 0.00003 1.83992 A22 1.94817 -0.00000 -0.00004 -0.00001 -0.00004 1.94813 A23 1.88670 0.00000 -0.00008 -0.00002 -0.00010 1.88660 A24 1.85192 -0.00000 0.00011 -0.00004 0.00007 1.85199 D1 -2.97270 0.00000 0.00235 0.00005 0.00241 -2.97029 D2 -0.75599 -0.00000 0.00251 -0.00000 0.00251 -0.75348 D3 1.24481 0.00001 0.00299 0.00007 0.00306 1.24787 D4 0.37724 0.00000 0.00255 0.00004 0.00259 0.37983 D5 2.59395 -0.00001 0.00270 -0.00001 0.00269 2.59664 D6 -1.68844 0.00000 0.00319 0.00006 0.00325 -1.68519 D7 -1.30144 0.00000 0.00246 -0.00003 0.00243 -1.29902 D8 0.91527 -0.00000 0.00261 -0.00008 0.00253 0.91780 D9 2.91606 0.00001 0.00310 -0.00001 0.00308 2.91915 D10 2.56424 0.00000 0.00364 0.00003 0.00366 2.56791 D11 -1.71797 0.00000 0.00394 -0.00003 0.00391 -1.71406 D12 0.35199 -0.00000 0.00333 -0.00012 0.00321 0.35519 D13 -0.78545 0.00000 0.00342 0.00003 0.00346 -0.78199 D14 1.21552 0.00000 0.00373 -0.00002 0.00371 1.21923 D15 -2.99771 0.00000 0.00311 -0.00011 0.00300 -2.99470 D16 0.89455 0.00000 0.00353 0.00010 0.00362 0.89817 D17 2.89552 0.00000 0.00383 0.00005 0.00387 2.89939 D18 -1.31771 0.00000 0.00322 -0.00005 0.00317 -1.31454 D19 -2.95958 0.00000 0.00101 -0.00000 0.00101 -2.95857 D20 -0.74038 0.00000 0.00097 0.00002 0.00099 -0.73939 D21 1.26318 0.00000 0.00115 -0.00001 0.00113 1.26431 D22 0.39020 0.00000 0.00121 -0.00001 0.00120 0.39140 D23 2.60939 -0.00000 0.00117 0.00001 0.00118 2.61057 D24 -1.67023 -0.00000 0.00134 -0.00002 0.00132 -1.66891 D25 -1.28613 0.00000 0.00111 0.00001 0.00111 -1.28501 D26 0.93307 -0.00000 0.00107 0.00003 0.00109 0.93416 D27 2.93663 -0.00000 0.00124 -0.00000 0.00124 2.93787 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.006157 0.001800 NO RMS Displacement 0.001927 0.001200 NO Predicted change in Energy=-6.220306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.197833 -0.356943 0.122670 2 6 0 -0.022395 -0.064008 1.554736 3 1 0 0.997890 -0.217255 1.906639 4 1 0 -0.389280 0.933338 1.808052 5 1 0 -0.682112 -0.775571 2.085484 6 6 0 -1.457984 0.007297 -0.546415 7 1 0 -1.290201 0.284501 -1.589880 8 1 0 -2.061424 -0.918714 -0.570597 9 1 0 -2.024673 0.772798 -0.016214 10 6 0 0.761883 -1.237196 -0.564499 11 1 0 0.645653 -1.241225 -1.648545 12 1 0 1.791202 -1.019462 -0.270920 13 1 0 0.545419 -2.255927 -0.192010 14 17 0 1.300157 2.353298 -0.802772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472209 0.000000 3 H 2.152164 1.090093 0.000000 4 H 2.131195 1.092462 1.804945 0.000000 5 H 2.064561 1.106003 1.779356 1.755873 0.000000 6 C 1.472524 2.545748 3.478393 2.746488 2.853376 7 H 2.130152 3.408430 4.208654 3.574716 3.873219 8 H 2.066199 3.066790 3.998518 3.447338 2.996291 9 H 2.152428 2.679038 3.716646 2.455246 2.935482 10 C 1.472448 2.546099 2.683748 3.415464 3.052970 11 H 2.151889 3.477519 3.716439 4.212823 3.990334 12 H 2.133097 2.745004 2.452477 3.590272 3.424821 13 H 2.063392 2.859728 2.960615 3.878830 2.980816 14 Cl 3.232000 3.626341 3.747001 3.418609 4.696939 6 7 8 9 10 6 C 0.000000 7 H 1.092618 0.000000 8 H 1.105541 1.755406 0.000000 9 H 1.090065 1.803970 1.780423 0.000000 10 C 2.544975 2.752820 2.841220 3.479308 0.000000 11 H 2.683055 2.465524 2.931595 3.721751 1.090267 12 H 3.418675 3.596529 3.865577 4.223502 1.092289 13 H 3.043256 3.431810 2.954166 3.976110 1.106082 14 Cl 3.629984 3.407259 4.696829 3.764458 3.638428 11 12 13 14 11 H 0.000000 12 H 1.805357 0.000000 13 H 1.777966 1.757000 0.000000 14 Cl 3.750241 3.449565 4.710374 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): 4.4490025 1.6869643 1.6865245 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 208.8588469426 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.197833 -0.356943 0.122670 2 C 2 1.9255 1.100 -0.022395 -0.064008 1.554736 3 H 3 1.4430 1.100 0.997890 -0.217255 1.906639 4 H 4 1.4430 1.100 -0.389280 0.933338 1.808052 5 H 5 1.4430 1.100 -0.682112 -0.775571 2.085484 6 C 6 1.9255 1.100 -1.457984 0.007297 -0.546415 7 H 7 1.4430 1.100 -1.290201 0.284501 -1.589880 8 H 8 1.4430 1.100 -2.061424 -0.918714 -0.570597 9 H 9 1.4430 1.100 -2.024673 0.772798 -0.016214 10 C 10 1.9255 1.100 0.761883 -1.237196 -0.564499 11 H 11 1.4430 1.100 0.645653 -1.241225 -1.648545 12 H 12 1.4430 1.100 1.791202 -1.019462 -0.270920 13 H 13 1.4430 1.100 0.545419 -2.255927 -0.192010 14 Cl 14 1.9735 1.100 1.300157 2.353298 -0.802772 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.68D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.000082 0.000240 0.000038 Rot= 1.000000 -0.000056 0.000056 0.000010 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 3.33D-15 for 1216. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 957 640. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1184. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-15 for 694 502. Error on total polarization charges = 0.00964 SCF Done: E(RB3LYP) = -618.019777978 A.U. after 7 cycles NFock= 7 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 0.004192309 0.007595910 -0.002593324 2 6 0.000005154 0.000013575 -0.000003684 3 1 0.000016804 0.000015572 -0.000008433 4 1 0.000022076 0.000021339 -0.000013434 5 1 0.000017667 0.000026075 0.000009322 6 6 0.000006297 0.000012841 0.000006701 7 1 -0.000014137 -0.000015874 0.000002266 8 1 -0.000007730 -0.000004460 0.000024916 9 1 0.000002338 0.000004247 0.000002639 10 6 -0.000013581 -0.000017086 0.000006507 11 1 -0.000017423 -0.000022734 0.000004437 12 1 -0.000005777 -0.000012102 -0.000007129 13 1 -0.000009302 -0.000003364 0.000014797 14 17 -0.004194695 -0.007613940 0.002554420 ------------------------------------------------------------------- Cartesian Forces: Max 0.007613940 RMS 0.001976635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009060402 RMS 0.001132552 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -6.17D-08 DEPred=-6.22D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 1.39D-02 DXMaxT set to 1.56D-01 ITU= 0 0 0 1 1 1 -1 0 -1 0 Eigenvalues --- 0.00040 0.00067 0.00125 0.01340 0.01738 Eigenvalues --- 0.02111 0.04394 0.04695 0.05203 0.05567 Eigenvalues --- 0.05740 0.06748 0.14688 0.15750 0.15881 Eigenvalues --- 0.15948 0.16079 0.16216 0.16471 0.17192 Eigenvalues --- 0.17766 0.23637 0.24351 0.29894 0.31434 Eigenvalues --- 0.33419 0.33875 0.33933 0.34271 0.34336 Eigenvalues --- 0.34373 0.34449 0.34849 0.35371 0.36026 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-8.34623713D-08. 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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 0.88440 0.05103 0.06457 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00021044 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 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 2.78207 -0.00000 0.00000 0.00001 0.00001 2.78208 R2 2.78267 -0.00000 -0.00000 -0.00002 -0.00002 2.78265 R3 2.78252 0.00000 0.00001 -0.00002 -0.00001 2.78252 R4 6.10759 -0.00906 0.00000 0.00000 -0.00000 6.10759 R5 2.05998 0.00000 0.00000 0.00001 0.00001 2.05998 R6 2.06445 -0.00000 -0.00000 -0.00000 -0.00001 2.06445 R7 2.09004 -0.00000 0.00001 -0.00002 -0.00001 2.09003 R8 2.06475 -0.00000 -0.00001 -0.00000 -0.00001 2.06474 R9 2.08917 0.00000 0.00001 0.00001 0.00002 2.08919 R10 2.05992 -0.00000 0.00000 -0.00000 -0.00000 2.05992 R11 2.06031 0.00000 -0.00000 -0.00000 -0.00000 2.06030 R12 2.06413 0.00000 0.00000 0.00000 0.00000 2.06413 R13 2.09019 -0.00000 -0.00001 0.00001 -0.00001 2.09019 A1 2.08834 0.00000 0.00001 -0.00001 -0.00000 2.08834 A2 2.08891 -0.00000 -0.00002 0.00000 -0.00002 2.08889 A3 1.62727 -0.00000 0.00006 -0.00011 -0.00005 1.62722 A4 2.08702 -0.00000 0.00001 0.00001 0.00002 2.08704 A5 1.62994 0.00000 -0.00001 0.00003 0.00002 1.62996 A6 1.63643 0.00000 -0.00005 0.00009 0.00003 1.63646 A7 1.97967 0.00000 -0.00001 -0.00001 -0.00002 1.97965 A8 1.94678 -0.00000 0.00005 -0.00004 0.00000 1.94678 A9 1.84180 0.00000 -0.00003 0.00005 0.00002 1.84182 A10 1.94745 -0.00000 0.00001 -0.00003 -0.00002 1.94744 A11 1.88907 -0.00000 -0.00003 -0.00001 -0.00003 1.88904 A12 1.85017 0.00000 0.00000 0.00004 0.00004 1.85022 A13 1.94473 0.00000 0.00004 0.00005 0.00009 1.94482 A14 1.84404 -0.00001 -0.00003 -0.00006 -0.00009 1.84396 A15 1.97969 0.00000 -0.00001 0.00001 0.00001 1.97969 A16 1.84984 0.00000 0.00003 -0.00001 0.00001 1.84985 A17 1.94569 -0.00000 0.00001 0.00003 0.00003 1.94573 A18 1.89135 0.00000 -0.00004 -0.00003 -0.00007 1.89128 A19 1.97877 0.00000 -0.00001 0.00002 0.00001 1.97877 A20 1.94938 -0.00000 -0.00003 0.00001 -0.00002 1.94936 A21 1.83992 0.00000 0.00005 -0.00002 0.00003 1.83995 A22 1.94813 -0.00000 -0.00002 0.00001 -0.00001 1.94811 A23 1.88660 -0.00000 0.00001 0.00000 0.00001 1.88661 A24 1.85199 -0.00000 0.00001 -0.00002 -0.00001 1.85198 D1 -2.97029 0.00000 0.00026 -0.00019 0.00007 -2.97023 D2 -0.75348 -0.00000 0.00030 -0.00027 0.00003 -0.75345 D3 1.24787 0.00000 0.00031 -0.00021 0.00010 1.24797 D4 0.37983 0.00000 0.00025 -0.00018 0.00007 0.37990 D5 2.59664 -0.00000 0.00030 -0.00026 0.00004 2.59668 D6 -1.68519 0.00000 0.00031 -0.00020 0.00010 -1.68508 D7 -1.29902 0.00000 0.00028 -0.00022 0.00006 -1.29895 D8 0.91780 -0.00000 0.00033 -0.00030 0.00003 0.91783 D9 2.91915 0.00000 0.00034 -0.00024 0.00010 2.91925 D10 2.56791 0.00000 0.00035 0.00018 0.00053 2.56843 D11 -1.71406 -0.00000 0.00038 0.00016 0.00054 -1.71352 D12 0.35519 -0.00000 0.00031 0.00009 0.00040 0.35559 D13 -0.78199 0.00000 0.00035 0.00017 0.00052 -0.78147 D14 1.21923 0.00000 0.00038 0.00015 0.00053 1.21976 D15 -2.99470 -0.00000 0.00031 0.00008 0.00039 -2.99431 D16 0.89817 0.00000 0.00029 0.00029 0.00057 0.89875 D17 2.89939 0.00000 0.00032 0.00026 0.00058 2.89998 D18 -1.31454 -0.00000 0.00025 0.00020 0.00045 -1.31409 D19 -2.95857 0.00000 -0.00007 0.00001 -0.00006 -2.95863 D20 -0.73939 0.00000 -0.00013 0.00004 -0.00009 -0.73949 D21 1.26431 0.00000 -0.00011 0.00001 -0.00010 1.26421 D22 0.39140 0.00000 -0.00008 0.00002 -0.00006 0.39134 D23 2.61057 -0.00000 -0.00014 0.00006 -0.00009 2.61049 D24 -1.66891 0.00000 -0.00012 0.00002 -0.00010 -1.66900 D25 -1.28501 -0.00000 -0.00004 -0.00007 -0.00011 -1.28512 D26 0.93416 -0.00000 -0.00010 -0.00003 -0.00014 0.93403 D27 2.93787 -0.00000 -0.00008 -0.00007 -0.00015 2.93772 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000866 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-1.946500D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4722 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4725 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4724 -DE/DX = 0.0 ! ! R4 R(1,14) 3.232 -DE/DX = -0.0091 ! ! R5 R(2,3) 1.0901 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0925 -DE/DX = 0.0 ! ! R7 R(2,5) 1.106 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0926 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1055 -DE/DX = 0.0 ! ! R10 R(6,9) 1.0901 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0903 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1061 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6533 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.6856 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.2356 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.5776 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.3887 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.7605 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4269 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.5422 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.5274 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5809 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.2358 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.0071 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.4249 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.656 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.4276 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.988 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4801 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.3664 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.375 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.6914 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.4196 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.6193 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.094 -DE/DX = 0.0 ! ! A24 A(12,10,13) 106.1112 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -170.1853 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -43.1712 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 71.4978 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 21.7626 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 148.7767 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -96.5542 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -74.4282 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 52.5859 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 167.2549 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 147.1301 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -98.2084 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 20.3511 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -44.8048 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 69.8566 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -171.5839 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 51.4616 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 166.123 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -75.3174 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -169.5135 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -42.3641 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 72.4399 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 22.4254 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 149.5748 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -95.6213 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -73.6258 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 53.5236 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 168.3275 -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 -0.198767 -0.358614 0.123201 2 6 0 -0.023359 -0.065728 1.555285 3 1 0 0.996941 -0.218936 1.907172 4 1 0 -0.390272 0.931595 1.808638 5 1 0 -0.683000 -0.777364 2.086020 6 6 0 -1.458895 0.005654 -0.545893 7 1 0 -1.291258 0.282399 -1.589499 8 1 0 -2.062503 -0.920274 -0.569568 9 1 0 -2.025404 0.771423 -0.015887 10 6 0 0.760967 -1.238854 -0.563953 11 1 0 0.644742 -1.242909 -1.647999 12 1 0 1.790277 -1.021052 -0.270387 13 1 0 0.544578 -2.257586 -0.191434 14 17 0 1.312251 2.375178 -0.809968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472214 0.000000 3 H 2.152158 1.090097 0.000000 4 H 2.131199 1.092459 1.804935 0.000000 5 H 2.064580 1.105998 1.779334 1.755896 0.000000 6 C 1.472515 2.545742 3.478376 2.746477 2.853435 7 H 2.130205 3.408580 4.208788 3.574992 3.873307 8 H 2.066132 3.066489 3.998289 3.446975 2.995930 9 H 2.152424 2.679101 3.716657 2.455240 2.935779 10 C 1.472445 2.546087 2.683725 3.415463 3.052929 11 H 2.151891 3.477519 3.716424 4.212845 3.990304 12 H 2.133081 2.744995 2.452455 3.590260 3.424783 13 H 2.063408 2.859688 2.960553 3.878802 2.980738 14 Cl 3.260000 3.651890 3.769841 3.440874 4.722954 6 7 8 9 10 6 C 0.000000 7 H 1.092613 0.000000 8 H 1.105552 1.755420 0.000000 9 H 1.090064 1.803987 1.780387 0.000000 10 C 2.544978 2.752740 2.841392 3.479289 0.000000 11 H 2.683065 2.465376 2.931942 3.721693 1.090266 12 H 3.418647 3.596512 3.865693 4.223406 1.092290 13 H 3.043321 3.431676 2.954363 3.976244 1.106079 14 Cl 3.655629 3.430109 4.723003 3.787153 3.664104 11 12 13 14 11 H 0.000000 12 H 1.805350 0.000000 13 H 1.777972 1.756991 0.000000 14 Cl 3.773383 3.471892 4.736497 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): 4.4490162 1.6645066 1.6640839 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 208.2764840504 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.198767 -0.358614 0.123201 2 C 2 1.9255 1.100 -0.023359 -0.065728 1.555285 3 H 3 1.4430 1.100 0.996941 -0.218936 1.907172 4 H 4 1.4430 1.100 -0.390272 0.931595 1.808638 5 H 5 1.4430 1.100 -0.683000 -0.777364 2.086020 6 C 6 1.9255 1.100 -1.458895 0.005654 -0.545893 7 H 7 1.4430 1.100 -1.291258 0.282399 -1.589499 8 H 8 1.4430 1.100 -2.062503 -0.920274 -0.569568 9 H 9 1.4430 1.100 -2.025404 0.771423 -0.015887 10 C 10 1.9255 1.100 0.760967 -1.238854 -0.563953 11 H 11 1.4430 1.100 0.644742 -1.242909 -1.647999 12 H 12 1.4430 1.100 1.790277 -1.021052 -0.270387 13 H 13 1.4430 1.100 0.544578 -2.257586 -0.191434 14 Cl 14 1.9735 1.100 1.312251 2.375178 -0.809968 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.68D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006599 0.011949 -0.004016 Rot= 1.000000 -0.000027 0.000016 -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= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 845 114. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 513. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 779 81. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -618.019303473 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.003646927 0.006615428 -0.002252693 2 6 0.000238490 0.000188219 -0.000273147 3 1 0.000017225 -0.000008532 0.000003811 4 1 -0.000036085 0.000066562 0.000022202 5 1 -0.000027028 0.000047243 -0.000032291 6 6 0.000273977 0.000280289 0.000107112 7 1 -0.000012111 -0.000026540 -0.000071190 8 1 0.000047338 -0.000025486 -0.000001843 9 1 -0.000017248 -0.000007347 0.000016980 10 6 -0.000022990 0.000375191 -0.000087257 11 1 -0.000032173 -0.000051876 -0.000005908 12 1 0.000049690 -0.000022304 0.000023147 13 1 -0.000010952 0.000023845 0.000067276 14 17 -0.004115060 -0.007454692 0.002483801 ------------------------------------------------------------------- Cartesian Forces: Max 0.007454692 RMS 0.001834377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008869739 RMS 0.001110585 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 --- 0.00040 0.00067 0.00125 0.01340 0.01738 Eigenvalues --- 0.02111 0.04394 0.04695 0.05203 0.05567 Eigenvalues --- 0.05740 0.06748 0.14688 0.15750 0.15881 Eigenvalues --- 0.15948 0.16079 0.16216 0.16471 0.17192 Eigenvalues --- 0.17766 0.23637 0.24351 0.29894 0.31434 Eigenvalues --- 0.33419 0.33875 0.33933 0.34271 0.34336 Eigenvalues --- 0.34373 0.34449 0.34849 0.35371 0.36026 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.66109246D-05 EMin= 4.04184659D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02244973 RMS(Int)= 0.00035448 Iteration 2 RMS(Cart)= 0.00036075 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000539 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 2.78208 -0.00020 0.00000 -0.00114 -0.00114 2.78095 R2 2.78265 -0.00022 0.00000 -0.00136 -0.00136 2.78129 R3 2.78252 -0.00020 0.00000 -0.00126 -0.00126 2.78125 R4 6.16051 -0.00887 0.00000 0.00000 0.00000 6.16051 R5 2.05998 0.00001 0.00000 -0.00010 -0.00010 2.05988 R6 2.06445 0.00007 0.00000 0.00068 0.00068 2.06513 R7 2.09003 -0.00001 0.00000 -0.00021 -0.00021 2.08983 R8 2.06474 0.00007 0.00000 0.00079 0.00079 2.06553 R9 2.08919 -0.00001 0.00000 -0.00021 -0.00021 2.08898 R10 2.05992 0.00001 0.00000 -0.00017 -0.00017 2.05975 R11 2.06030 0.00001 0.00000 -0.00017 -0.00017 2.06013 R12 2.06413 0.00006 0.00000 0.00073 0.00073 2.06486 R13 2.09019 -0.00001 0.00000 -0.00032 -0.00032 2.08987 A1 2.08834 0.00000 0.00000 0.00083 0.00081 2.08915 A2 2.08889 0.00001 0.00000 0.00058 0.00055 2.08944 A3 1.62722 -0.00002 0.00000 -0.00272 -0.00272 1.62450 A4 2.08704 0.00002 0.00000 0.00080 0.00078 2.08782 A5 1.62996 -0.00005 0.00000 -0.00345 -0.00344 1.62652 A6 1.63646 -0.00004 0.00000 -0.00445 -0.00445 1.63202 A7 1.97965 0.00003 0.00000 0.00148 0.00148 1.98113 A8 1.94678 0.00002 0.00000 -0.00330 -0.00330 1.94348 A9 1.84182 -0.00008 0.00000 0.00113 0.00113 1.84295 A10 1.94744 0.00000 0.00000 0.00030 0.00030 1.94774 A11 1.88904 0.00003 0.00000 0.00289 0.00288 1.89192 A12 1.85022 -0.00001 0.00000 -0.00249 -0.00250 1.84772 A13 1.94482 0.00001 0.00000 -0.00422 -0.00422 1.94060 A14 1.84396 -0.00007 0.00000 0.00176 0.00176 1.84571 A15 1.97969 0.00003 0.00000 0.00138 0.00138 1.98107 A16 1.84985 -0.00001 0.00000 -0.00272 -0.00273 1.84713 A17 1.94573 0.00000 0.00000 0.00025 0.00025 1.94598 A18 1.89128 0.00003 0.00000 0.00363 0.00362 1.89490 A19 1.97877 0.00003 0.00000 0.00161 0.00161 1.98038 A20 1.94936 0.00002 0.00000 -0.00421 -0.00421 1.94515 A21 1.83995 -0.00007 0.00000 0.00214 0.00213 1.84208 A22 1.94811 0.00000 0.00000 -0.00017 -0.00017 1.94794 A23 1.88661 0.00002 0.00000 0.00411 0.00410 1.89071 A24 1.85198 -0.00000 0.00000 -0.00334 -0.00334 1.84864 D1 -2.97023 0.00005 0.00000 -0.01839 -0.01839 -2.98861 D2 -0.75345 0.00009 0.00000 -0.01954 -0.01954 -0.77299 D3 1.24797 0.00005 0.00000 -0.02345 -0.02345 1.22452 D4 0.37990 -0.00009 0.00000 -0.03051 -0.03051 0.34939 D5 2.59668 -0.00005 0.00000 -0.03166 -0.03166 2.56502 D6 -1.68508 -0.00009 0.00000 -0.03557 -0.03557 -1.72066 D7 -1.29895 -0.00003 0.00000 -0.02385 -0.02385 -1.32281 D8 0.91783 0.00002 0.00000 -0.02500 -0.02500 0.89282 D9 2.91925 -0.00003 0.00000 -0.02892 -0.02892 2.89033 D10 2.56843 -0.00005 0.00000 -0.03314 -0.03315 2.53529 D11 -1.71352 -0.00009 0.00000 -0.03743 -0.03744 -1.75096 D12 0.35559 -0.00009 0.00000 -0.03109 -0.03109 0.32451 D13 -0.78147 0.00009 0.00000 -0.02106 -0.02106 -0.80254 D14 1.21976 0.00005 0.00000 -0.02535 -0.02535 1.19440 D15 -2.99431 0.00005 0.00000 -0.01901 -0.01900 -3.01332 D16 0.89875 0.00001 0.00000 -0.02810 -0.02810 0.87065 D17 2.89998 -0.00003 0.00000 -0.03239 -0.03239 2.86759 D18 -1.31409 -0.00003 0.00000 -0.02604 -0.02604 -1.34013 D19 -2.95863 0.00004 0.00000 -0.02622 -0.02622 -2.98485 D20 -0.73949 0.00008 0.00000 -0.02867 -0.02867 -0.76816 D21 1.26421 0.00004 0.00000 -0.03346 -0.03346 1.23075 D22 0.39134 -0.00010 0.00000 -0.03833 -0.03833 0.35301 D23 2.61049 -0.00006 0.00000 -0.04079 -0.04079 2.56970 D24 -1.66900 -0.00009 0.00000 -0.04557 -0.04558 -1.71458 D25 -1.28512 -0.00001 0.00000 -0.03188 -0.03187 -1.31699 D26 0.93403 0.00003 0.00000 -0.03433 -0.03433 0.89970 D27 2.93772 -0.00001 0.00000 -0.03912 -0.03912 2.89861 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.059577 0.001800 NO RMS Displacement 0.022453 0.001200 NO Predicted change in Energy=-8.517905D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202346 -0.364134 0.125104 2 6 0 -0.023469 -0.068662 1.555608 3 1 0 0.991421 -0.244515 1.912356 4 1 0 -0.366501 0.939840 1.799545 5 1 0 -0.705116 -0.757129 2.088863 6 6 0 -1.459795 0.005935 -0.544258 7 1 0 -1.281930 0.309863 -1.579008 8 1 0 -2.054514 -0.924162 -0.601095 9 1 0 -2.037147 0.754505 -0.001721 10 6 0 0.758696 -1.239701 -0.564754 11 1 0 0.622834 -1.266603 -1.646097 12 1 0 1.788509 -0.993867 -0.294575 13 1 0 0.574412 -2.254518 -0.165723 14 17 0 1.311244 2.368080 -0.808517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471613 0.000000 3 H 2.152593 1.090044 0.000000 4 H 2.128626 1.092818 1.805374 0.000000 5 H 2.064842 1.105889 1.781057 1.754442 0.000000 6 C 1.471793 2.545199 3.479388 2.749706 2.843438 7 H 2.126916 3.398945 4.202985 3.556614 3.863220 8 H 2.066766 3.083568 4.007128 3.476631 3.014075 9 H 2.152658 2.675402 3.719403 2.463730 2.903427 10 C 1.471775 2.545399 2.679670 3.406813 3.068763 11 H 2.152330 3.479036 3.720633 4.209468 3.996616 12 H 2.129835 2.749991 2.463214 3.573322 3.457598 13 H 2.064336 2.845771 2.921031 3.866719 2.993747 14 Cl 3.260000 3.648049 3.785643 3.414189 4.714600 6 7 8 9 10 6 C 0.000000 7 H 1.093030 0.000000 8 H 1.105442 1.753858 0.000000 9 H 1.089972 1.804409 1.782547 0.000000 10 C 2.544353 2.755724 2.831084 3.480029 0.000000 11 H 2.677825 2.473433 2.894389 3.723486 1.090176 12 H 3.407848 3.574504 3.855858 4.216422 1.092678 13 H 3.064463 3.466905 2.978363 3.987650 1.105912 14 Cl 3.650784 3.399186 4.712771 3.803455 3.657980 11 12 13 14 11 H 0.000000 12 H 1.805490 0.000000 13 H 1.780401 1.754957 0.000000 14 Cl 3.792937 3.434328 4.724883 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): 4.4506757 1.6684263 1.6680300 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 208.4168653887 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.202346 -0.364134 0.125104 2 C 2 1.9255 1.100 -0.023469 -0.068662 1.555608 3 H 3 1.4430 1.100 0.991421 -0.244515 1.912356 4 H 4 1.4430 1.100 -0.366501 0.939840 1.799545 5 H 5 1.4430 1.100 -0.705116 -0.757129 2.088863 6 C 6 1.9255 1.100 -1.459795 0.005935 -0.544258 7 H 7 1.4430 1.100 -1.281930 0.309863 -1.579008 8 H 8 1.4430 1.100 -2.054514 -0.924162 -0.601095 9 H 9 1.4430 1.100 -2.037147 0.754505 -0.001721 10 C 10 1.9255 1.100 0.758696 -1.239701 -0.564754 11 H 11 1.4430 1.100 0.622834 -1.266603 -1.646097 12 H 12 1.4430 1.100 1.788509 -0.993867 -0.294575 13 H 13 1.4430 1.100 0.574412 -2.254518 -0.165723 14 Cl 14 1.9735 1.100 1.311244 2.368080 -0.808517 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.61D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.002543 -0.005632 0.001495 Rot= 1.000000 -0.000055 -0.000137 0.000372 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= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 524. Iteration 1 A*A^-1 deviation from orthogonality is 1.30D-15 for 890 602. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 524. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 696 505. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.019310926 A.U. after 9 cycles NFock= 9 Conv=0.41D-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 0.004046082 0.007304387 -0.002470607 2 6 -0.000039253 -0.000061285 -0.000012367 3 1 0.000019474 0.000045020 0.000000572 4 1 0.000036445 0.000028432 -0.000015537 5 1 0.000022098 0.000032932 0.000030500 6 6 -0.000018834 -0.000063739 0.000000070 7 1 -0.000028041 0.000004513 0.000026774 8 1 -0.000027510 -0.000010452 0.000041542 9 1 -0.000011747 0.000012152 -0.000013507 10 6 -0.000048846 -0.000133589 0.000049068 11 1 0.000011077 -0.000009943 0.000002431 12 1 0.000017948 0.000020204 -0.000023779 13 1 0.000002760 0.000011913 -0.000013400 14 17 -0.003981654 -0.007180545 0.002398240 ------------------------------------------------------------------- Cartesian Forces: Max 0.007304387 RMS 0.001883767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008553518 RMS 0.001069315 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= -7.45D-06 DEPred=-8.52D-06 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.6153D-01 4.8062D-01 Trust test= 8.75D-01 RLast= 1.60D-01 DXMaxT set to 2.62D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00067 0.00126 0.01335 0.01802 Eigenvalues --- 0.02106 0.04406 0.04747 0.05215 0.05554 Eigenvalues --- 0.05750 0.06745 0.14678 0.15764 0.15879 Eigenvalues --- 0.15947 0.16079 0.16218 0.16497 0.17218 Eigenvalues --- 0.17761 0.23702 0.24447 0.29929 0.31447 Eigenvalues --- 0.33403 0.33873 0.33958 0.34269 0.34335 Eigenvalues --- 0.34373 0.34456 0.34849 0.35364 0.36090 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54104337D-07 EMin= 4.45421141D-04 Quartic linear search produced a step of -0.10741. Iteration 1 RMS(Cart)= 0.00226912 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000488 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 2.78095 0.00001 0.00012 -0.00010 0.00003 2.78097 R2 2.78129 0.00004 0.00015 0.00005 0.00020 2.78148 R3 2.78125 0.00005 0.00014 0.00008 0.00022 2.78147 R4 6.16051 -0.00855 0.00000 0.00000 0.00000 6.16051 R5 2.05988 0.00000 0.00001 -0.00001 -0.00000 2.05988 R6 2.06513 -0.00000 -0.00007 0.00007 0.00000 2.06513 R7 2.08983 0.00000 0.00002 -0.00002 0.00000 2.08983 R8 2.06553 -0.00002 -0.00008 -0.00001 -0.00009 2.06544 R9 2.08898 0.00001 0.00002 -0.00001 0.00001 2.08899 R10 2.05975 0.00001 0.00002 0.00002 0.00004 2.05979 R11 2.06013 -0.00000 0.00002 0.00001 0.00003 2.06017 R12 2.06486 0.00002 -0.00008 0.00006 -0.00002 2.06484 R13 2.08987 -0.00003 0.00003 -0.00007 -0.00004 2.08983 A1 2.08915 -0.00003 -0.00009 -0.00017 -0.00025 2.08890 A2 2.08944 0.00000 -0.00006 0.00010 0.00005 2.08949 A3 1.62450 0.00001 0.00029 0.00034 0.00063 1.62513 A4 2.08782 0.00003 -0.00008 0.00008 -0.00000 2.08782 A5 1.62652 0.00000 0.00037 0.00020 0.00057 1.62709 A6 1.63202 0.00000 0.00048 -0.00060 -0.00012 1.63190 A7 1.98113 0.00002 -0.00016 0.00022 0.00006 1.98120 A8 1.94348 -0.00001 0.00035 -0.00031 0.00004 1.94353 A9 1.84295 0.00003 -0.00012 0.00029 0.00017 1.84312 A10 1.94774 -0.00002 -0.00003 -0.00024 -0.00027 1.94747 A11 1.89192 -0.00001 -0.00031 0.00032 0.00001 1.89193 A12 1.84772 -0.00001 0.00027 -0.00026 0.00001 1.84773 A13 1.94060 0.00001 0.00045 -0.00005 0.00041 1.94101 A14 1.84571 0.00001 -0.00019 0.00012 -0.00006 1.84565 A15 1.98107 0.00002 -0.00015 0.00006 -0.00009 1.98098 A16 1.84713 0.00001 0.00029 0.00016 0.00045 1.84757 A17 1.94598 -0.00003 -0.00003 -0.00028 -0.00031 1.94567 A18 1.89490 -0.00002 -0.00039 0.00003 -0.00036 1.89454 A19 1.98038 0.00001 -0.00017 -0.00002 -0.00019 1.98019 A20 1.94515 -0.00001 0.00045 -0.00004 0.00041 1.94556 A21 1.84208 0.00003 -0.00023 0.00016 -0.00007 1.84201 A22 1.94794 -0.00002 0.00002 -0.00022 -0.00020 1.94774 A23 1.89071 -0.00001 -0.00044 -0.00005 -0.00049 1.89022 A24 1.84864 0.00001 0.00036 0.00022 0.00057 1.84921 D1 -2.98861 0.00000 0.00198 -0.00230 -0.00032 -2.98894 D2 -0.77299 -0.00002 0.00210 -0.00270 -0.00060 -0.77359 D3 1.22452 -0.00001 0.00252 -0.00300 -0.00048 1.22404 D4 0.34939 0.00002 0.00328 -0.00237 0.00091 0.35030 D5 2.56502 -0.00000 0.00340 -0.00277 0.00063 2.56565 D6 -1.72066 0.00000 0.00382 -0.00307 0.00075 -1.71991 D7 -1.32281 0.00001 0.00256 -0.00189 0.00067 -1.32213 D8 0.89282 -0.00001 0.00269 -0.00229 0.00039 0.89322 D9 2.89033 -0.00000 0.00311 -0.00259 0.00052 2.89085 D10 2.53529 -0.00000 0.00356 -0.00113 0.00243 2.53772 D11 -1.75096 0.00002 0.00402 -0.00090 0.00312 -1.74784 D12 0.32451 0.00002 0.00334 -0.00075 0.00259 0.32709 D13 -0.80254 -0.00002 0.00226 -0.00105 0.00121 -0.80132 D14 1.19440 0.00000 0.00272 -0.00082 0.00190 1.19630 D15 -3.01332 -0.00000 0.00204 -0.00068 0.00137 -3.01195 D16 0.87065 -0.00001 0.00302 -0.00162 0.00140 0.87205 D17 2.86759 0.00001 0.00348 -0.00139 0.00209 2.86968 D18 -1.34013 0.00000 0.00280 -0.00124 0.00156 -1.33858 D19 -2.98485 0.00001 0.00282 0.00133 0.00415 -2.98070 D20 -0.76816 -0.00002 0.00308 0.00098 0.00406 -0.76410 D21 1.23075 -0.00000 0.00359 0.00130 0.00489 1.23564 D22 0.35301 0.00003 0.00412 0.00128 0.00540 0.35841 D23 2.56970 -0.00000 0.00438 0.00093 0.00531 2.57501 D24 -1.71458 0.00002 0.00490 0.00125 0.00615 -1.70843 D25 -1.31699 0.00002 0.00342 0.00139 0.00481 -1.31218 D26 0.89970 -0.00001 0.00369 0.00104 0.00473 0.90442 D27 2.89861 0.00001 0.00420 0.00136 0.00556 2.90417 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.007450 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-1.963108D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.201930 -0.363677 0.125031 2 6 0 -0.023461 -0.068404 1.555642 3 1 0 0.991492 -0.243568 1.912548 4 1 0 -0.367000 0.939881 1.799760 5 1 0 -0.704734 -0.757317 2.088797 6 6 0 -1.459943 0.005416 -0.544042 7 1 0 -1.283284 0.307615 -1.579453 8 1 0 -2.055060 -0.924594 -0.598147 9 1 0 -2.036665 0.755106 -0.002337 10 6 0 0.759247 -1.239355 -0.564746 11 1 0 0.626138 -1.262752 -1.646529 12 1 0 1.788967 -0.996725 -0.291384 13 1 0 0.571160 -2.254997 -0.169666 14 17 0 1.311372 2.368302 -0.809745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471627 0.000000 3 H 2.152649 1.090043 0.000000 4 H 2.128668 1.092818 1.805207 0.000000 5 H 2.064980 1.105889 1.781063 1.754448 0.000000 6 C 1.471898 2.545113 3.479419 2.749755 2.843227 7 H 2.127258 3.399613 4.203865 3.557867 3.863271 8 H 2.066810 3.082088 4.006104 3.475021 3.011815 9 H 2.152708 2.675530 3.719392 2.463631 2.904188 10 C 1.471891 2.545545 2.680021 3.407108 3.068695 11 H 2.152314 3.478842 3.720114 4.208898 3.997418 12 H 2.130217 2.749214 2.461813 3.573727 3.455593 13 H 2.064365 2.848060 2.925429 3.868595 2.995264 14 Cl 3.260000 3.648886 3.786168 3.415676 4.715478 6 7 8 9 10 6 C 0.000000 7 H 1.092982 0.000000 8 H 1.105446 1.754121 0.000000 9 H 1.089995 1.804197 1.782336 0.000000 10 C 2.544540 2.755844 2.832050 3.480129 0.000000 11 H 2.678705 2.473144 2.898668 3.723659 1.090193 12 H 3.409331 3.577590 3.856923 4.217574 1.092667 13 H 3.061862 3.463155 2.974995 3.986160 1.105891 14 Cl 3.651577 3.401635 4.713895 3.803112 3.657876 11 12 13 14 11 H 0.000000 12 H 1.805371 0.000000 13 H 1.780084 1.755311 0.000000 14 Cl 3.788708 3.438053 4.725729 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): 4.4503813 1.6680217 1.6676519 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 208.4018400682 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.201930 -0.363677 0.125031 2 C 2 1.9255 1.100 -0.023461 -0.068404 1.555642 3 H 3 1.4430 1.100 0.991492 -0.243568 1.912548 4 H 4 1.4430 1.100 -0.367000 0.939881 1.799760 5 H 5 1.4430 1.100 -0.704734 -0.757317 2.088797 6 C 6 1.9255 1.100 -1.459943 0.005416 -0.544042 7 H 7 1.4430 1.100 -1.283284 0.307615 -1.579453 8 H 8 1.4430 1.100 -2.055060 -0.924594 -0.598147 9 H 9 1.4430 1.100 -2.036665 0.755106 -0.002337 10 C 10 1.9255 1.100 0.759247 -1.239355 -0.564746 11 H 11 1.4430 1.100 0.626138 -1.262752 -1.646529 12 H 12 1.4430 1.100 1.788967 -0.996725 -0.291384 13 H 13 1.4430 1.100 0.571160 -2.254997 -0.169666 14 Cl 14 1.9735 1.100 1.311372 2.368302 -0.809745 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.61D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.000332 0.000280 -0.000422 Rot= 1.000000 0.000118 -0.000051 -0.000033 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= 4465200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 521. Iteration 1 A*A^-1 deviation from orthogonality is 1.28D-15 for 701 510. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 521. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 766 615. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.019311132 A.U. after 7 cycles NFock= 7 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 0.003998701 0.007188647 -0.002465517 2 6 -0.000001279 -0.000018563 0.000000812 3 1 0.000019981 0.000031784 -0.000009066 4 1 0.000019832 0.000030585 -0.000016991 5 1 0.000022296 0.000033630 0.000017392 6 6 0.000009805 -0.000002525 0.000004393 7 1 -0.000022205 -0.000017396 0.000004194 8 1 -0.000010284 -0.000008948 0.000028564 9 1 -0.000001701 0.000000877 0.000005311 10 6 -0.000015298 -0.000005020 0.000008472 11 1 -0.000014481 -0.000023588 0.000004571 12 1 -0.000001861 -0.000004129 -0.000010154 13 1 -0.000006560 -0.000000718 0.000017048 14 17 -0.003996948 -0.007204635 0.002410970 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204635 RMS 0.001873684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008584436 RMS 0.001073064 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= -2.06D-07 DEPred=-1.96D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.65D-02 DXMaxT set to 2.62D-01 ITU= 0 1 0 Eigenvalues --- 0.00046 0.00065 0.00117 0.01347 0.01817 Eigenvalues --- 0.02132 0.04406 0.04654 0.05166 0.05552 Eigenvalues --- 0.05757 0.06710 0.14721 0.15609 0.15856 Eigenvalues --- 0.15950 0.16066 0.16194 0.16400 0.17120 Eigenvalues --- 0.17800 0.23645 0.24264 0.30021 0.31666 Eigenvalues --- 0.33374 0.33870 0.34004 0.34268 0.34324 Eigenvalues --- 0.34365 0.34471 0.34850 0.35361 0.36201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.40286367D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12182 -0.12182 Iteration 1 RMS(Cart)= 0.00036141 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 2.78097 0.00001 0.00000 0.00003 0.00004 2.78101 R2 2.78148 -0.00000 0.00002 -0.00001 0.00002 2.78150 R3 2.78147 -0.00001 0.00003 -0.00004 -0.00002 2.78145 R4 6.16051 -0.00858 0.00000 0.00000 0.00000 6.16051 R5 2.05988 0.00000 -0.00000 0.00000 0.00000 2.05989 R6 2.06513 0.00001 0.00000 0.00002 0.00002 2.06515 R7 2.08983 -0.00000 0.00000 -0.00002 -0.00002 2.08981 R8 2.06544 -0.00000 -0.00001 0.00001 -0.00000 2.06543 R9 2.08899 0.00000 0.00000 0.00000 0.00000 2.08899 R10 2.05979 0.00000 0.00001 -0.00000 0.00000 2.05979 R11 2.06017 0.00000 0.00000 -0.00000 0.00000 2.06017 R12 2.06484 0.00000 -0.00000 0.00000 0.00000 2.06484 R13 2.08983 -0.00000 -0.00000 0.00000 -0.00000 2.08983 A1 2.08890 -0.00001 -0.00003 -0.00002 -0.00005 2.08885 A2 2.08949 0.00000 0.00001 0.00003 0.00004 2.08953 A3 1.62513 0.00000 0.00008 0.00001 0.00009 1.62522 A4 2.08782 0.00000 -0.00000 0.00001 0.00001 2.08782 A5 1.62709 -0.00001 0.00007 -0.00025 -0.00018 1.62690 A6 1.63190 0.00000 -0.00001 0.00014 0.00013 1.63202 A7 1.98120 0.00000 0.00001 0.00002 0.00003 1.98122 A8 1.94353 -0.00001 0.00001 -0.00013 -0.00013 1.94340 A9 1.84312 0.00002 0.00002 0.00014 0.00016 1.84328 A10 1.94747 -0.00000 -0.00003 -0.00005 -0.00009 1.94738 A11 1.89193 -0.00000 0.00000 0.00004 0.00004 1.89198 A12 1.84773 -0.00000 0.00000 -0.00000 0.00000 1.84773 A13 1.94101 0.00001 0.00005 0.00001 0.00006 1.94107 A14 1.84565 0.00000 -0.00001 0.00001 -0.00000 1.84565 A15 1.98098 -0.00000 -0.00001 -0.00003 -0.00004 1.98094 A16 1.84757 -0.00000 0.00005 -0.00002 0.00004 1.84761 A17 1.94567 -0.00001 -0.00004 0.00001 -0.00003 1.94564 A18 1.89454 -0.00000 -0.00004 0.00002 -0.00002 1.89452 A19 1.98019 0.00000 -0.00002 0.00002 0.00000 1.98019 A20 1.94556 -0.00000 0.00005 0.00000 0.00005 1.94561 A21 1.84201 -0.00000 -0.00001 -0.00004 -0.00005 1.84196 A22 1.94774 -0.00000 -0.00002 0.00002 -0.00001 1.94773 A23 1.89022 -0.00000 -0.00006 0.00001 -0.00005 1.89017 A24 1.84921 0.00000 0.00007 -0.00002 0.00005 1.84926 D1 -2.98894 0.00001 -0.00004 -0.00026 -0.00030 -2.98924 D2 -0.77359 -0.00000 -0.00007 -0.00043 -0.00051 -0.77409 D3 1.22404 0.00000 -0.00006 -0.00042 -0.00048 1.22356 D4 0.35030 0.00001 0.00011 -0.00038 -0.00026 0.35003 D5 2.56565 -0.00000 0.00008 -0.00055 -0.00047 2.56518 D6 -1.71991 -0.00000 0.00009 -0.00053 -0.00044 -1.72035 D7 -1.32213 0.00000 0.00008 -0.00055 -0.00047 -1.32260 D8 0.89322 -0.00001 0.00005 -0.00072 -0.00067 0.89254 D9 2.89085 -0.00001 0.00006 -0.00071 -0.00064 2.89020 D10 2.53772 -0.00000 0.00030 -0.00017 0.00012 2.53784 D11 -1.74784 0.00000 0.00038 -0.00018 0.00020 -1.74764 D12 0.32709 -0.00000 0.00032 -0.00017 0.00015 0.32724 D13 -0.80132 -0.00000 0.00015 -0.00006 0.00009 -0.80123 D14 1.19630 0.00000 0.00023 -0.00007 0.00016 1.19647 D15 -3.01195 0.00000 0.00017 -0.00005 0.00011 -3.01184 D16 0.87205 -0.00000 0.00017 -0.00004 0.00013 0.87218 D17 2.86968 0.00000 0.00025 -0.00005 0.00020 2.86988 D18 -1.33858 -0.00000 0.00019 -0.00004 0.00015 -1.33843 D19 -2.98070 -0.00000 0.00051 0.00007 0.00058 -2.98012 D20 -0.76410 -0.00000 0.00049 0.00012 0.00061 -0.76349 D21 1.23564 -0.00000 0.00060 0.00007 0.00067 1.23631 D22 0.35841 -0.00000 0.00066 -0.00003 0.00063 0.35903 D23 2.57501 -0.00000 0.00065 0.00001 0.00066 2.57567 D24 -1.70843 -0.00000 0.00075 -0.00004 0.00071 -1.70772 D25 -1.31218 0.00000 0.00059 0.00018 0.00076 -1.31142 D26 0.90442 0.00000 0.00058 0.00022 0.00080 0.90522 D27 2.90417 0.00001 0.00068 0.00017 0.00085 2.90502 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001025 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-1.016857D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4716 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4719 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4719 -DE/DX = 0.0 ! ! R4 R(1,14) 3.26 -DE/DX = -0.0086 ! ! R5 R(2,3) 1.09 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0928 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1059 -DE/DX = 0.0 ! ! R8 R(6,7) 1.093 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1054 -DE/DX = 0.0 ! ! R10 R(6,9) 1.09 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0927 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1059 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6851 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.719 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.1131 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.623 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.2253 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.5007 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5141 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.3558 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.6029 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.5818 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.3999 -DE/DX = 0.0 ! ! A12 A(4,2,5) 105.8671 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.2114 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.7479 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.5021 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.8582 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4786 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.5492 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.4566 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.4724 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.5393 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.5971 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.3016 -DE/DX = 0.0 ! ! A24 A(12,10,13) 105.9521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -171.2534 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -44.3232 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 70.1324 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 20.0707 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 147.0009 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -98.5435 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -75.7526 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 51.1776 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 165.6333 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 145.4007 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -100.1437 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 18.7411 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -45.9125 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 68.5432 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -172.5721 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 49.9647 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 164.4203 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -76.6949 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -170.7816 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -43.7797 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 70.7972 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 20.5354 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 147.5373 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -97.8858 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -75.1823 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 51.8196 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 166.3965 -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 -0.202773 -0.365393 0.125607 2 6 0 -0.024361 -0.070125 1.556246 3 1 0 0.990511 -0.245520 1.913276 4 1 0 -0.367527 0.938354 1.800136 5 1 0 -0.705927 -0.758655 2.089498 6 6 0 -1.460817 0.003673 -0.543440 7 1 0 -1.284266 0.305802 -1.578889 8 1 0 -2.055986 -0.926316 -0.597379 9 1 0 -2.037461 0.753432 -0.001746 10 6 0 0.758408 -1.241041 -0.564180 11 1 0 0.625677 -1.263963 -1.646021 12 1 0 1.788114 -0.998859 -0.290363 13 1 0 0.569813 -2.256788 -0.169617 14 17 0 1.322895 2.390331 -0.817401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471646 0.000000 3 H 2.152686 1.090045 0.000000 4 H 2.128602 1.092829 1.805166 0.000000 5 H 2.065112 1.105877 1.781085 1.754447 0.000000 6 C 1.471907 2.545100 3.479448 2.749774 2.843126 7 H 2.127307 3.399669 4.204019 3.557856 3.863238 8 H 2.066818 3.081990 4.005997 3.475049 3.011657 9 H 2.152689 2.675473 3.719385 2.463667 2.903910 10 C 1.471882 2.545580 2.680060 3.406975 3.069036 11 H 2.152307 3.478838 3.720071 4.208640 3.997826 12 H 2.130245 2.749105 2.461650 3.573481 3.455673 13 H 2.064321 2.848358 2.925856 3.868781 2.995917 14 Cl 3.288000 3.674662 3.809827 3.437624 4.741550 6 7 8 9 10 6 C 0.000000 7 H 1.092981 0.000000 8 H 1.105448 1.754146 0.000000 9 H 1.089995 1.804177 1.782323 0.000000 10 C 2.544544 2.755880 2.832131 3.480106 0.000000 11 H 2.678815 2.473167 2.899133 3.723685 1.090194 12 H 3.409497 3.577982 3.857022 4.217683 1.092667 13 H 3.061517 3.462734 2.974551 3.985911 1.105889 14 Cl 3.676988 3.423801 4.739767 3.825797 3.683697 11 12 13 14 11 H 0.000000 12 H 1.805366 0.000000 13 H 1.780053 1.755341 0.000000 14 Cl 3.811376 3.461330 4.752102 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): 4.4503478 1.6459057 1.6455371 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 207.8251156453 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.202773 -0.365393 0.125607 2 C 2 1.9255 1.100 -0.024361 -0.070125 1.556246 3 H 3 1.4430 1.100 0.990511 -0.245520 1.913276 4 H 4 1.4430 1.100 -0.367527 0.938354 1.800136 5 H 5 1.4430 1.100 -0.705927 -0.758655 2.089498 6 C 6 1.9255 1.100 -1.460817 0.003673 -0.543440 7 H 7 1.4430 1.100 -1.284266 0.305802 -1.578889 8 H 8 1.4430 1.100 -2.055986 -0.926316 -0.597379 9 H 9 1.4430 1.100 -2.037461 0.753432 -0.001746 10 C 10 1.9255 1.100 0.758408 -1.241041 -0.564180 11 H 11 1.4430 1.100 0.625677 -1.263963 -1.646021 12 H 12 1.4430 1.100 1.788114 -0.998859 -0.290363 13 H 13 1.4430 1.100 0.569813 -2.256788 -0.169617 14 Cl 14 1.9735 1.100 1.322895 2.390331 -0.817401 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.61D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= 0.006463 0.011959 -0.004136 Rot= 1.000000 0.000010 -0.000027 -0.000066 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1216. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 820 125. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1216 1118. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -618.018862131 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 0.003459611 0.006244628 -0.002130967 2 6 0.000225264 0.000140104 -0.000260893 3 1 0.000019127 0.000006031 -0.000000657 4 1 -0.000039758 0.000076423 0.000018813 5 1 -0.000023112 0.000057690 -0.000027169 6 6 0.000260159 0.000255813 0.000114924 7 1 -0.000013243 -0.000024438 -0.000071697 8 1 0.000045093 -0.000029958 -0.000001390 9 1 -0.000020501 -0.000012604 0.000018208 10 6 -0.000039712 0.000374078 -0.000091929 11 1 -0.000031216 -0.000051997 -0.000003131 12 1 0.000058713 -0.000016248 0.000021683 13 1 -0.000001325 0.000024488 0.000073211 14 17 -0.003899101 -0.007044010 0.002340995 ------------------------------------------------------------------- Cartesian Forces: Max 0.007044010 RMS 0.001733959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008384338 RMS 0.001049921 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 --- 0.00046 0.00065 0.00117 0.01347 0.01817 Eigenvalues --- 0.02132 0.04406 0.04654 0.05167 0.05551 Eigenvalues --- 0.05757 0.06710 0.14721 0.15609 0.15856 Eigenvalues --- 0.15950 0.16066 0.16194 0.16400 0.17120 Eigenvalues --- 0.17800 0.23645 0.24264 0.30021 0.31666 Eigenvalues --- 0.33374 0.33870 0.34004 0.34268 0.34324 Eigenvalues --- 0.34365 0.34472 0.34850 0.35361 0.36201 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.44813931D-05 EMin= 4.64433381D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01963906 RMS(Int)= 0.00026830 Iteration 2 RMS(Cart)= 0.00027276 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000389 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 2.78101 -0.00019 0.00000 -0.00123 -0.00123 2.77978 R2 2.78150 -0.00021 0.00000 -0.00110 -0.00110 2.78040 R3 2.78145 -0.00020 0.00000 -0.00084 -0.00084 2.78062 R4 6.21342 -0.00838 0.00000 0.00000 0.00000 6.21342 R5 2.05989 0.00001 0.00000 -0.00012 -0.00012 2.05976 R6 2.06515 0.00007 0.00000 0.00062 0.00062 2.06576 R7 2.08981 -0.00001 0.00000 -0.00013 -0.00013 2.08968 R8 2.06543 0.00007 0.00000 0.00066 0.00066 2.06610 R9 2.08899 -0.00001 0.00000 -0.00021 -0.00021 2.08878 R10 2.05979 0.00001 0.00000 -0.00010 -0.00010 2.05969 R11 2.06017 0.00001 0.00000 -0.00013 -0.00013 2.06004 R12 2.06484 0.00006 0.00000 0.00070 0.00070 2.06555 R13 2.08983 -0.00001 0.00000 -0.00036 -0.00036 2.08946 A1 2.08885 -0.00001 0.00000 0.00057 0.00056 2.08941 A2 2.08953 0.00001 0.00000 0.00047 0.00045 2.08998 A3 1.62522 -0.00002 0.00000 -0.00175 -0.00175 1.62347 A4 2.08782 0.00002 0.00000 0.00070 0.00069 2.08851 A5 1.62690 -0.00005 0.00000 -0.00160 -0.00160 1.62530 A6 1.63202 -0.00005 0.00000 -0.00547 -0.00547 1.62655 A7 1.98122 0.00002 0.00000 0.00142 0.00142 1.98264 A8 1.94340 0.00002 0.00000 -0.00272 -0.00272 1.94067 A9 1.84328 -0.00006 0.00000 0.00079 0.00079 1.84407 A10 1.94738 0.00000 0.00000 0.00019 0.00020 1.94758 A11 1.89198 0.00003 0.00000 0.00272 0.00272 1.89470 A12 1.84773 -0.00001 0.00000 -0.00246 -0.00246 1.84527 A13 1.94107 0.00001 0.00000 -0.00380 -0.00380 1.93726 A14 1.84565 -0.00007 0.00000 0.00165 0.00165 1.84729 A15 1.98094 0.00002 0.00000 0.00140 0.00139 1.98234 A16 1.84761 -0.00001 0.00000 -0.00217 -0.00217 1.84544 A17 1.94564 0.00000 0.00000 -0.00011 -0.00011 1.94553 A18 1.89452 0.00003 0.00000 0.00311 0.00310 1.89762 A19 1.98019 0.00003 0.00000 0.00128 0.00127 1.98147 A20 1.94561 0.00002 0.00000 -0.00372 -0.00372 1.94189 A21 1.84196 -0.00007 0.00000 0.00217 0.00216 1.84412 A22 1.94773 0.00000 0.00000 -0.00044 -0.00044 1.94728 A23 1.89017 0.00002 0.00000 0.00350 0.00349 1.89367 A24 1.84926 -0.00000 0.00000 -0.00263 -0.00263 1.84663 D1 -2.98924 0.00005 0.00000 -0.01684 -0.01684 -3.00608 D2 -0.77409 0.00009 0.00000 -0.01770 -0.01770 -0.79179 D3 1.22356 0.00004 0.00000 -0.02147 -0.02148 1.20209 D4 0.35003 -0.00008 0.00000 -0.02693 -0.02693 0.32310 D5 2.56518 -0.00005 0.00000 -0.02779 -0.02779 2.53739 D6 -1.72035 -0.00009 0.00000 -0.03157 -0.03157 -1.75192 D7 -1.32260 -0.00002 0.00000 -0.01964 -0.01964 -1.34224 D8 0.89254 0.00002 0.00000 -0.02050 -0.02050 0.87205 D9 2.89020 -0.00003 0.00000 -0.02427 -0.02428 2.86593 D10 2.53784 -0.00005 0.00000 -0.02968 -0.02968 2.50817 D11 -1.74764 -0.00009 0.00000 -0.03317 -0.03317 -1.78081 D12 0.32724 -0.00008 0.00000 -0.02750 -0.02750 0.29975 D13 -0.80123 0.00009 0.00000 -0.01962 -0.01962 -0.82085 D14 1.19647 0.00005 0.00000 -0.02311 -0.02311 1.17336 D15 -3.01184 0.00005 0.00000 -0.01744 -0.01744 -3.02928 D16 0.87218 0.00000 0.00000 -0.02679 -0.02679 0.84538 D17 2.86988 -0.00004 0.00000 -0.03028 -0.03029 2.83960 D18 -1.33843 -0.00003 0.00000 -0.02461 -0.02461 -1.36304 D19 -2.98012 0.00003 0.00000 -0.02176 -0.02175 -3.00188 D20 -0.76349 0.00007 0.00000 -0.02444 -0.02444 -0.78793 D21 1.23631 0.00004 0.00000 -0.02813 -0.02814 1.20817 D22 0.35903 -0.00010 0.00000 -0.03183 -0.03183 0.32721 D23 2.57567 -0.00006 0.00000 -0.03451 -0.03451 2.54116 D24 -1.70772 -0.00009 0.00000 -0.03821 -0.03821 -1.74593 D25 -1.31142 -0.00001 0.00000 -0.02690 -0.02690 -1.33831 D26 0.90522 0.00003 0.00000 -0.02958 -0.02958 0.87564 D27 2.90502 -0.00001 0.00000 -0.03328 -0.03328 2.87174 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.052231 0.001800 NO RMS Displacement 0.019642 0.001200 NO Predicted change in Energy=-7.385144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206067 -0.369962 0.127435 2 6 0 -0.024735 -0.072547 1.556594 3 1 0 0.984883 -0.267489 1.918155 4 1 0 -0.346930 0.945075 1.792444 5 1 0 -0.725223 -0.740295 2.091611 6 6 0 -1.462224 0.003357 -0.541520 7 1 0 -1.277158 0.330138 -1.568331 8 1 0 -2.048552 -0.929925 -0.625018 9 1 0 -2.049096 0.737039 0.010984 10 6 0 0.756605 -1.241249 -0.564846 11 1 0 0.607739 -1.283313 -1.643939 12 1 0 1.785912 -0.974875 -0.311257 13 1 0 0.596186 -2.253073 -0.148860 14 17 0 1.324960 2.382050 -0.817725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470997 0.000000 3 H 2.153031 1.089981 0.000000 4 H 2.126363 1.093156 1.805503 0.000000 5 H 2.065105 1.105809 1.782721 1.753020 0.000000 6 C 1.471325 2.544449 3.480186 2.752836 2.833650 7 H 2.124381 3.390556 4.198758 3.540943 3.853003 8 H 2.067485 3.096831 4.013512 3.500752 3.027744 9 H 2.153083 2.672522 3.721747 2.472700 2.874746 10 C 1.471439 2.544969 2.676867 3.399209 3.082780 11 H 2.152732 3.479854 3.723258 4.205453 4.003247 12 H 2.127522 2.753453 2.472311 3.558199 3.483475 13 H 2.065443 2.837043 2.892435 3.858275 3.009041 14 Cl 3.288000 3.672072 3.823709 3.416591 4.734610 6 7 8 9 10 6 C 0.000000 7 H 1.093332 0.000000 8 H 1.105336 1.752896 0.000000 9 H 1.089940 1.804354 1.784172 0.000000 10 C 2.544168 2.759063 2.823022 3.480971 0.000000 11 H 2.674994 2.482292 2.866874 3.725502 1.090124 12 H 3.400051 3.558889 3.847542 4.212098 1.093039 13 H 3.079401 3.492462 2.995345 3.995477 1.105697 14 Cl 3.674624 3.397759 4.731479 3.844095 3.676312 11 12 13 14 11 H 0.000000 12 H 1.805344 0.000000 13 H 1.782085 1.753741 0.000000 14 Cl 3.825170 3.426067 4.739500 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): 4.4517515 1.6491243 1.6488382 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 207.9438353469 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.206067 -0.369962 0.127435 2 C 2 1.9255 1.100 -0.024735 -0.072547 1.556594 3 H 3 1.4430 1.100 0.984883 -0.267489 1.918155 4 H 4 1.4430 1.100 -0.346930 0.945075 1.792444 5 H 5 1.4430 1.100 -0.725223 -0.740295 2.091611 6 C 6 1.9255 1.100 -1.462224 0.003357 -0.541520 7 H 7 1.4430 1.100 -1.277158 0.330138 -1.568331 8 H 8 1.4430 1.100 -2.048552 -0.929925 -0.625018 9 H 9 1.4430 1.100 -2.049096 0.737039 0.010984 10 C 10 1.9255 1.100 0.756605 -1.241249 -0.564846 11 H 11 1.4430 1.100 0.607739 -1.283313 -1.643939 12 H 12 1.4430 1.100 1.785912 -0.974875 -0.311257 13 H 13 1.4430 1.100 0.596186 -2.253073 -0.148860 14 Cl 14 1.9735 1.100 1.324960 2.382050 -0.817725 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.55D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.001303 -0.005579 0.000909 Rot= 1.000000 0.000168 -0.000115 0.000673 Ang= 0.08 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= 4435968. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 539. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 839 117. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 539. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1213 1210. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -618.018869402 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.003820951 0.006736419 -0.002360930 2 6 -0.000049301 -0.000073113 0.000026167 3 1 0.000036754 0.000043116 -0.000005215 4 1 0.000028115 0.000059526 -0.000036232 5 1 0.000056913 0.000041747 0.000031997 6 6 0.000004253 -0.000041418 0.000034952 7 1 -0.000018857 -0.000017556 -0.000013670 8 1 -0.000013754 -0.000003296 0.000018091 9 1 0.000011689 0.000012205 0.000007342 10 6 -0.000067290 -0.000003984 0.000024884 11 1 -0.000002972 -0.000003404 -0.000005187 12 1 0.000000190 0.000037208 -0.000010266 13 1 -0.000012476 0.000009502 0.000011974 14 17 -0.003794215 -0.006796953 0.002276093 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796953 RMS 0.001768530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008109995 RMS 0.001013949 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= -7.27D-06 DEPred=-7.39D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 4.3984D-01 4.1913D-01 Trust test= 9.84D-01 RLast= 1.40D-01 DXMaxT set to 4.19D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.00065 0.00118 0.01311 0.01734 Eigenvalues --- 0.02104 0.04457 0.04707 0.05164 0.05538 Eigenvalues --- 0.05762 0.06705 0.14776 0.15678 0.15857 Eigenvalues --- 0.15951 0.16068 0.16190 0.16397 0.17169 Eigenvalues --- 0.17801 0.23692 0.24324 0.29995 0.31704 Eigenvalues --- 0.33332 0.33857 0.33930 0.34264 0.34324 Eigenvalues --- 0.34365 0.34470 0.34849 0.35355 0.36108 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.24043729D-07 EMin= 5.03661609D-04 Quartic linear search produced a step of -0.01064. Iteration 1 RMS(Cart)= 0.00116837 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000100 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 2.77978 0.00003 0.00001 0.00010 0.00012 2.77990 R2 2.78040 -0.00001 0.00001 -0.00006 -0.00005 2.78036 R3 2.78062 -0.00008 0.00001 -0.00025 -0.00024 2.78037 R4 6.21342 -0.00811 -0.00000 0.00000 -0.00000 6.21342 R5 2.05976 0.00001 0.00000 0.00004 0.00005 2.05981 R6 2.06576 0.00003 -0.00001 0.00008 0.00007 2.06584 R7 2.08968 -0.00002 0.00000 -0.00011 -0.00011 2.08957 R8 2.06610 0.00002 -0.00001 0.00004 0.00004 2.06613 R9 2.08878 -0.00000 0.00000 -0.00001 -0.00000 2.08878 R10 2.05969 0.00000 0.00000 0.00001 0.00001 2.05970 R11 2.06004 0.00001 0.00000 0.00001 0.00001 2.06004 R12 2.06555 0.00001 -0.00001 0.00003 0.00002 2.06556 R13 2.08946 -0.00001 0.00000 -0.00001 -0.00001 2.08946 A1 2.08941 0.00000 -0.00001 -0.00003 -0.00004 2.08937 A2 2.08998 0.00001 -0.00000 0.00012 0.00012 2.09010 A3 1.62347 0.00000 0.00002 -0.00009 -0.00007 1.62340 A4 2.08851 -0.00001 -0.00001 0.00007 0.00007 2.08858 A5 1.62530 -0.00001 0.00002 -0.00001 0.00000 1.62531 A6 1.62655 -0.00001 0.00006 -0.00079 -0.00073 1.62582 A7 1.98264 0.00001 -0.00002 -0.00005 -0.00006 1.98258 A8 1.94067 -0.00005 0.00003 -0.00049 -0.00046 1.94021 A9 1.84407 0.00006 -0.00001 0.00068 0.00067 1.84474 A10 1.94758 0.00000 -0.00000 -0.00024 -0.00025 1.94733 A11 1.89470 -0.00002 -0.00003 0.00001 -0.00002 1.89468 A12 1.84527 0.00001 0.00003 0.00018 0.00021 1.84548 A13 1.93726 -0.00000 0.00004 0.00010 0.00014 1.93740 A14 1.84729 0.00003 -0.00002 0.00014 0.00012 1.84742 A15 1.98234 -0.00002 -0.00001 -0.00016 -0.00017 1.98217 A16 1.84544 -0.00001 0.00002 0.00003 0.00005 1.84550 A17 1.94553 -0.00000 0.00000 -0.00001 -0.00001 1.94552 A18 1.89762 0.00000 -0.00003 -0.00008 -0.00012 1.89750 A19 1.98147 0.00001 -0.00001 0.00004 0.00002 1.98149 A20 1.94189 -0.00004 0.00004 -0.00025 -0.00021 1.94168 A21 1.84412 -0.00001 -0.00002 0.00005 0.00003 1.84415 A22 1.94728 0.00001 0.00000 -0.00007 -0.00007 1.94722 A23 1.89367 0.00001 -0.00004 0.00006 0.00003 1.89370 A24 1.84663 0.00003 0.00003 0.00020 0.00022 1.84686 D1 -3.00608 0.00003 0.00018 -0.00001 0.00017 -3.00591 D2 -0.79179 -0.00001 0.00019 -0.00079 -0.00060 -0.79240 D3 1.20209 0.00001 0.00023 -0.00044 -0.00021 1.20187 D4 0.32310 0.00001 0.00029 -0.00103 -0.00074 0.32236 D5 2.53739 -0.00002 0.00030 -0.00181 -0.00152 2.53587 D6 -1.75192 -0.00001 0.00034 -0.00146 -0.00112 -1.75304 D7 -1.34224 0.00002 0.00021 -0.00008 0.00013 -1.34211 D8 0.87205 -0.00002 0.00022 -0.00086 -0.00064 0.87140 D9 2.86593 0.00000 0.00026 -0.00051 -0.00025 2.86567 D10 2.50817 -0.00001 0.00032 0.00116 0.00148 2.50964 D11 -1.78081 -0.00001 0.00035 0.00132 0.00167 -1.77914 D12 0.29975 0.00001 0.00029 0.00122 0.00151 0.30126 D13 -0.82085 0.00001 0.00021 0.00219 0.00239 -0.81846 D14 1.17336 0.00001 0.00025 0.00234 0.00259 1.17595 D15 -3.02928 0.00002 0.00019 0.00224 0.00243 -3.02685 D16 0.84538 -0.00001 0.00029 0.00127 0.00156 0.84694 D17 2.83960 -0.00000 0.00032 0.00143 0.00176 2.84135 D18 -1.36304 0.00001 0.00026 0.00133 0.00159 -1.36144 D19 -3.00188 0.00002 0.00023 0.00207 0.00230 -2.99958 D20 -0.78793 -0.00000 0.00026 0.00179 0.00205 -0.78587 D21 1.20817 0.00001 0.00030 0.00193 0.00223 1.21041 D22 0.32721 0.00000 0.00034 0.00106 0.00140 0.32860 D23 2.54116 -0.00002 0.00037 0.00078 0.00115 2.54231 D24 -1.74593 -0.00001 0.00041 0.00093 0.00133 -1.74460 D25 -1.33831 0.00002 0.00029 0.00152 0.00181 -1.33651 D26 0.87564 -0.00000 0.00031 0.00125 0.00156 0.87720 D27 2.87174 0.00001 0.00035 0.00139 0.00174 2.87348 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003983 0.001800 NO RMS Displacement 0.001168 0.001200 YES Predicted change in Energy=-1.631078D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206252 -0.370397 0.127516 2 6 0 -0.024910 -0.072804 1.556700 3 1 0 0.984764 -0.267674 1.918215 4 1 0 -0.346569 0.945198 1.791818 5 1 0 -0.725377 -0.739936 2.092393 6 6 0 -1.462355 0.002983 -0.541453 7 1 0 -1.277574 0.328235 -1.568821 8 1 0 -2.049633 -0.929843 -0.623314 9 1 0 -2.048290 0.737916 0.010390 10 6 0 0.756812 -1.240850 -0.564998 11 1 0 0.609138 -1.281205 -1.644324 12 1 0 1.785865 -0.974882 -0.309918 13 1 0 0.595674 -2.253260 -0.150731 14 17 0 1.325007 2.381451 -0.817746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471059 0.000000 3 H 2.153062 1.090005 0.000000 4 H 2.126119 1.093194 1.805404 0.000000 5 H 2.065622 1.105751 1.782681 1.753144 0.000000 6 C 1.471301 2.544452 3.480175 2.752617 2.834116 7 H 2.124471 3.391000 4.199131 3.541371 3.853622 8 H 2.067554 3.096204 4.013154 3.499867 3.027340 9 H 2.152948 2.672529 3.721617 2.472308 2.875567 10 C 1.471310 2.544999 2.676823 3.398652 3.083752 11 H 2.152638 3.479771 3.722906 4.204441 4.004617 12 H 2.127270 2.752619 2.471130 3.556863 3.483193 13 H 2.065352 2.838104 2.893870 3.858945 3.011135 14 Cl 3.288000 3.672007 3.823495 3.415672 4.734558 6 7 8 9 10 6 C 0.000000 7 H 1.093352 0.000000 8 H 1.105334 1.752946 0.000000 9 H 1.089944 1.804370 1.784098 0.000000 10 C 2.544087 2.758335 2.824227 3.480687 0.000000 11 H 2.675173 2.481065 2.869666 3.725166 1.090129 12 H 3.400112 3.559158 3.848544 4.211535 1.093049 13 H 3.078763 3.490581 2.995399 3.995453 1.105693 14 Cl 3.674620 3.399005 4.731878 3.842675 3.675295 11 12 13 14 11 H 0.000000 12 H 1.805315 0.000000 13 H 1.782104 1.753895 0.000000 14 Cl 3.822401 3.425675 4.738922 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): 4.4517873 1.6494125 1.6490931 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 207.9516158448 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.206252 -0.370397 0.127516 2 C 2 1.9255 1.100 -0.024910 -0.072804 1.556700 3 H 3 1.4430 1.100 0.984764 -0.267674 1.918215 4 H 4 1.4430 1.100 -0.346569 0.945198 1.791818 5 H 5 1.4430 1.100 -0.725377 -0.739936 2.092393 6 C 6 1.9255 1.100 -1.462355 0.002983 -0.541453 7 H 7 1.4430 1.100 -1.277574 0.328235 -1.568821 8 H 8 1.4430 1.100 -2.049633 -0.929843 -0.623314 9 H 9 1.4430 1.100 -2.048290 0.737916 0.010390 10 C 10 1.9255 1.100 0.756812 -1.240850 -0.564998 11 H 11 1.4430 1.100 0.609138 -1.281205 -1.644324 12 H 12 1.4430 1.100 1.785865 -0.974882 -0.309918 13 H 13 1.4430 1.100 0.595674 -2.253260 -0.150731 14 Cl 14 1.9735 1.100 1.325007 2.381451 -0.817746 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.55D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000059 -0.000464 0.000023 Rot= 1.000000 0.000011 0.000004 0.000016 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 6.44D-15 for 1216. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 695 533. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1216. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 680 511. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.018869583 A.U. after 7 cycles NFock= 7 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 0.003807111 0.006796659 -0.002342478 2 6 -0.000012546 -0.000045866 0.000020012 3 1 0.000024242 0.000038606 -0.000016699 4 1 0.000020517 0.000035059 -0.000018966 5 1 0.000028428 0.000038799 0.000017921 6 6 -0.000001842 -0.000006699 0.000006172 7 1 -0.000024346 -0.000020948 0.000008864 8 1 -0.000010595 -0.000014661 0.000029801 9 1 -0.000005182 -0.000000249 0.000008827 10 6 -0.000002648 -0.000009316 0.000010350 11 1 -0.000017405 -0.000021689 0.000002978 12 1 -0.000003138 0.000004393 -0.000017872 13 1 -0.000005996 -0.000001513 0.000015108 14 17 -0.003796599 -0.006792576 0.002275982 ------------------------------------------------------------------- Cartesian Forces: Max 0.006796659 RMS 0.001772293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008107409 RMS 0.001013446 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= -1.81D-07 DEPred=-1.63D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 8.28D-03 DXMaxT set to 4.19D-01 ITU= 0 1 0 Eigenvalues --- 0.00052 0.00065 0.00107 0.01385 0.01883 Eigenvalues --- 0.02067 0.03986 0.04612 0.05162 0.05536 Eigenvalues --- 0.05725 0.06817 0.14226 0.15331 0.15859 Eigenvalues --- 0.15951 0.16134 0.16196 0.16430 0.17021 Eigenvalues --- 0.17839 0.23761 0.24436 0.30028 0.31483 Eigenvalues --- 0.33314 0.33746 0.34031 0.34263 0.34337 Eigenvalues --- 0.34359 0.34461 0.34765 0.35388 0.36234 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-1.23451623D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00552 -0.00552 Iteration 1 RMS(Cart)= 0.00078865 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000064 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 2.77990 0.00001 0.00000 0.00006 0.00006 2.77996 R2 2.78036 0.00001 -0.00000 0.00001 0.00001 2.78037 R3 2.78037 -0.00000 -0.00000 -0.00004 -0.00004 2.78033 R4 6.21342 -0.00811 0.00000 0.00000 0.00000 6.21342 R5 2.05981 -0.00000 0.00000 0.00001 0.00001 2.05982 R6 2.06584 0.00001 0.00000 0.00007 0.00007 2.06591 R7 2.08957 -0.00001 -0.00000 -0.00008 -0.00008 2.08949 R8 2.06613 -0.00000 0.00000 0.00001 0.00001 2.06614 R9 2.08878 0.00000 -0.00000 -0.00000 -0.00000 2.08878 R10 2.05970 0.00000 0.00000 0.00001 0.00001 2.05971 R11 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R12 2.06556 0.00000 0.00000 0.00003 0.00003 2.06559 R13 2.08946 0.00000 -0.00000 -0.00003 -0.00003 2.08943 A1 2.08937 -0.00001 -0.00000 -0.00008 -0.00008 2.08928 A2 2.09010 0.00000 0.00000 0.00005 0.00005 2.09014 A3 1.62340 0.00001 -0.00000 0.00024 0.00024 1.62364 A4 2.08858 0.00001 0.00000 0.00006 0.00006 2.08863 A5 1.62531 -0.00001 0.00000 -0.00025 -0.00025 1.62506 A6 1.62582 0.00000 -0.00000 -0.00009 -0.00009 1.62573 A7 1.98258 -0.00000 -0.00000 0.00001 0.00001 1.98259 A8 1.94021 -0.00002 -0.00000 -0.00040 -0.00040 1.93980 A9 1.84474 0.00002 0.00000 0.00043 0.00043 1.84517 A10 1.94733 -0.00000 -0.00000 -0.00019 -0.00019 1.94714 A11 1.89468 -0.00000 -0.00000 0.00023 0.00023 1.89491 A12 1.84548 -0.00000 0.00000 -0.00002 -0.00002 1.84546 A13 1.93740 0.00000 0.00000 -0.00004 -0.00004 1.93736 A14 1.84742 0.00000 0.00000 0.00004 0.00004 1.84746 A15 1.98217 0.00000 -0.00000 -0.00002 -0.00002 1.98215 A16 1.84550 -0.00000 0.00000 0.00001 0.00001 1.84551 A17 1.94552 -0.00000 -0.00000 -0.00004 -0.00004 1.94548 A18 1.89750 -0.00000 -0.00000 0.00006 0.00006 1.89756 A19 1.98149 0.00000 0.00000 0.00002 0.00002 1.98151 A20 1.94168 -0.00000 -0.00000 -0.00017 -0.00017 1.94151 A21 1.84415 -0.00001 0.00000 0.00007 0.00007 1.84423 A22 1.94722 -0.00000 -0.00000 -0.00009 -0.00009 1.94713 A23 1.89370 0.00000 0.00000 0.00015 0.00015 1.89384 A24 1.84686 0.00001 0.00000 0.00003 0.00003 1.84689 D1 -3.00591 0.00001 0.00000 -0.00130 -0.00130 -3.00721 D2 -0.79240 -0.00000 -0.00000 -0.00189 -0.00189 -0.79429 D3 1.20187 -0.00000 -0.00000 -0.00187 -0.00187 1.20001 D4 0.32236 0.00001 -0.00000 -0.00142 -0.00143 0.32093 D5 2.53587 -0.00000 -0.00001 -0.00201 -0.00202 2.53385 D6 -1.75304 -0.00000 -0.00001 -0.00199 -0.00199 -1.75504 D7 -1.34211 0.00000 0.00000 -0.00146 -0.00146 -1.34357 D8 0.87140 -0.00001 -0.00000 -0.00205 -0.00205 0.86935 D9 2.86567 -0.00001 -0.00000 -0.00202 -0.00203 2.86365 D10 2.50964 0.00000 0.00001 -0.00019 -0.00019 2.50946 D11 -1.77914 0.00000 0.00001 -0.00018 -0.00017 -1.77931 D12 0.30126 0.00000 0.00001 -0.00008 -0.00008 0.30118 D13 -0.81846 -0.00000 0.00001 -0.00007 -0.00006 -0.81852 D14 1.17595 0.00000 0.00001 -0.00006 -0.00005 1.17590 D15 -3.02685 0.00000 0.00001 0.00004 0.00005 -3.02680 D16 0.84694 -0.00000 0.00001 -0.00031 -0.00031 0.84664 D17 2.84135 -0.00000 0.00001 -0.00030 -0.00029 2.84106 D18 -1.36144 -0.00000 0.00001 -0.00021 -0.00020 -1.36164 D19 -2.99958 -0.00001 0.00001 -0.00038 -0.00037 -2.99995 D20 -0.78587 -0.00001 0.00001 -0.00062 -0.00061 -0.78648 D21 1.21041 -0.00000 0.00001 -0.00062 -0.00061 1.20980 D22 0.32860 -0.00000 0.00001 -0.00049 -0.00048 0.32812 D23 2.54231 -0.00000 0.00001 -0.00073 -0.00072 2.54159 D24 -1.74460 0.00000 0.00001 -0.00073 -0.00072 -1.74532 D25 -1.33651 0.00001 0.00001 -0.00016 -0.00015 -1.33665 D26 0.87720 0.00000 0.00001 -0.00040 -0.00039 0.87681 D27 2.87348 0.00001 0.00001 -0.00040 -0.00039 2.87309 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002984 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-2.886200D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206242 -0.370588 0.127550 2 6 0 -0.025012 -0.073151 1.556815 3 1 0 0.984299 -0.269253 1.918688 4 1 0 -0.345054 0.945558 1.791256 5 1 0 -0.726742 -0.738762 2.092661 6 6 0 -1.462353 0.002888 -0.541368 7 1 0 -1.277503 0.328466 -1.568625 8 1 0 -2.049583 -0.929940 -0.623553 9 1 0 -2.048319 0.737683 0.010637 10 6 0 0.756936 -1.240786 -0.565078 11 1 0 0.609074 -1.281296 -1.644373 12 1 0 1.785918 -0.974181 -0.310306 13 1 0 0.596433 -2.253180 -0.150564 14 17 0 1.324447 2.381474 -0.818012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471092 0.000000 3 H 2.153098 1.090008 0.000000 4 H 2.125893 1.093231 1.805321 0.000000 5 H 2.065946 1.105709 1.782797 1.753130 0.000000 6 C 1.471309 2.544426 3.480237 2.752838 2.833598 7 H 2.124450 3.390930 4.199330 3.541054 3.853223 8 H 2.067592 3.096285 4.012971 3.500601 3.027255 9 H 2.152947 2.672431 3.721741 2.472838 2.874244 10 C 1.471289 2.545044 2.676690 3.398057 3.084948 11 H 2.152635 3.479840 3.722960 4.203900 4.005517 12 H 2.127145 2.752720 2.471423 3.555699 3.484699 13 H 2.065378 2.837934 2.892786 3.858624 3.012691 14 Cl 3.288000 3.672333 3.825126 3.414289 4.734477 6 7 8 9 10 6 C 0.000000 7 H 1.093356 0.000000 8 H 1.105332 1.752956 0.000000 9 H 1.089949 1.804351 1.784142 0.000000 10 C 2.544117 2.758370 2.824287 3.480696 0.000000 11 H 2.675174 2.481178 2.869491 3.725193 1.090129 12 H 3.399900 3.558765 3.848526 4.211277 1.093065 13 H 3.079151 3.491050 2.996011 3.995743 1.105678 14 Cl 3.674298 3.398295 4.731528 3.842429 3.675162 11 12 13 14 11 H 0.000000 12 H 1.805275 0.000000 13 H 1.782185 1.753918 0.000000 14 Cl 3.822371 3.425076 4.738725 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): 4.4517359 1.6494658 1.6491413 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 207.9529813600 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.206242 -0.370588 0.127550 2 C 2 1.9255 1.100 -0.025012 -0.073151 1.556815 3 H 3 1.4430 1.100 0.984299 -0.269253 1.918688 4 H 4 1.4430 1.100 -0.345054 0.945558 1.791256 5 H 5 1.4430 1.100 -0.726742 -0.738762 2.092661 6 C 6 1.9255 1.100 -1.462353 0.002888 -0.541368 7 H 7 1.4430 1.100 -1.277503 0.328466 -1.568625 8 H 8 1.4430 1.100 -2.049583 -0.929940 -0.623553 9 H 9 1.4430 1.100 -2.048319 0.737683 0.010637 10 C 10 1.9255 1.100 0.756936 -1.240786 -0.565078 11 H 11 1.4430 1.100 0.609074 -1.281296 -1.644373 12 H 12 1.4430 1.100 1.785918 -0.974181 -0.310306 13 H 13 1.4430 1.100 0.596433 -2.253180 -0.150564 14 Cl 14 1.9735 1.100 1.324447 2.381474 -0.818012 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.55D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000196 -0.000149 -0.000073 Rot= 1.000000 0.000012 -0.000033 -0.000058 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 4.33D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 681 512. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 1.10D-15 for 808 111. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.018869622 A.U. after 6 cycles NFock= 6 Conv=0.91D-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 0.003775194 0.006774308 -0.002323886 2 6 0.000011337 -0.000010392 0.000005587 3 1 0.000021173 0.000032671 -0.000017149 4 1 0.000017088 0.000023977 -0.000012183 5 1 0.000022312 0.000033391 0.000009774 6 6 0.000009291 0.000005264 -0.000000905 7 1 -0.000026018 -0.000023787 0.000009711 8 1 -0.000009199 -0.000015274 0.000034349 9 1 -0.000007100 -0.000006685 0.000010025 10 6 0.000007235 0.000013706 -0.000000716 11 1 -0.000020700 -0.000026078 0.000004430 12 1 -0.000004388 -0.000006092 -0.000014721 13 1 -0.000003726 -0.000005381 0.000018825 14 17 -0.003792499 -0.006789630 0.002276859 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789630 RMS 0.001767565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008103278 RMS 0.001012917 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= -3.91D-08 DEPred=-2.89D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 5.72D-03 DXMaxT set to 4.19D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00050 0.00067 0.00083 0.01392 0.01719 Eigenvalues --- 0.01933 0.04029 0.04803 0.05159 0.05527 Eigenvalues --- 0.05613 0.06640 0.14496 0.15470 0.15860 Eigenvalues --- 0.15952 0.16155 0.16271 0.16452 0.16986 Eigenvalues --- 0.18418 0.23761 0.24284 0.30064 0.31681 Eigenvalues --- 0.33435 0.33654 0.34157 0.34262 0.34333 Eigenvalues --- 0.34344 0.34454 0.34741 0.35442 0.36351 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-9.50892174D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64235 -0.41981 -0.22254 Iteration 1 RMS(Cart)= 0.00056568 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000030 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 2.77996 0.00000 0.00007 -0.00001 0.00006 2.78002 R2 2.78037 0.00000 -0.00000 0.00000 0.00000 2.78037 R3 2.78033 -0.00000 -0.00008 0.00005 -0.00003 2.78031 R4 6.21342 -0.00810 -0.00000 0.00000 0.00000 6.21342 R5 2.05982 -0.00000 0.00001 -0.00002 -0.00000 2.05982 R6 2.06591 0.00000 0.00006 -0.00002 0.00004 2.06595 R7 2.08949 -0.00001 -0.00008 0.00001 -0.00006 2.08942 R8 2.06614 -0.00001 0.00001 -0.00003 -0.00002 2.06613 R9 2.08878 0.00000 -0.00000 0.00002 0.00002 2.08880 R10 2.05971 0.00000 0.00001 -0.00000 0.00001 2.05971 R11 2.06004 0.00000 0.00000 -0.00000 -0.00000 2.06004 R12 2.06559 -0.00000 0.00002 -0.00001 0.00001 2.06561 R13 2.08943 0.00001 -0.00002 0.00002 -0.00000 2.08943 A1 2.08928 -0.00000 -0.00006 0.00001 -0.00006 2.08923 A2 2.09014 0.00000 0.00006 -0.00004 0.00002 2.09016 A3 1.62364 0.00001 0.00014 0.00011 0.00024 1.62388 A4 2.08863 0.00000 0.00005 -0.00000 0.00005 2.08868 A5 1.62506 -0.00001 -0.00016 -0.00016 -0.00032 1.62474 A6 1.62573 0.00000 -0.00022 0.00023 0.00001 1.62573 A7 1.98259 -0.00000 -0.00001 0.00000 -0.00001 1.98258 A8 1.93980 -0.00000 -0.00036 0.00012 -0.00024 1.93956 A9 1.84517 0.00000 0.00042 -0.00016 0.00027 1.84544 A10 1.94714 -0.00000 -0.00018 0.00005 -0.00012 1.94702 A11 1.89491 0.00000 0.00014 0.00003 0.00017 1.89508 A12 1.84546 -0.00000 0.00004 -0.00006 -0.00003 1.84544 A13 1.93736 0.00001 0.00000 0.00008 0.00008 1.93744 A14 1.84746 -0.00000 0.00005 -0.00013 -0.00007 1.84738 A15 1.98215 0.00000 -0.00005 0.00003 -0.00002 1.98213 A16 1.84551 -0.00000 0.00002 0.00003 0.00004 1.84555 A17 1.94548 -0.00000 -0.00003 0.00005 0.00002 1.94550 A18 1.89756 -0.00000 0.00001 -0.00007 -0.00006 1.89750 A19 1.98151 0.00000 0.00002 -0.00000 0.00002 1.98153 A20 1.94151 0.00001 -0.00016 0.00010 -0.00006 1.94146 A21 1.84423 -0.00001 0.00005 -0.00004 0.00001 1.84423 A22 1.94713 -0.00000 -0.00007 0.00005 -0.00002 1.94711 A23 1.89384 -0.00000 0.00010 -0.00004 0.00006 1.89390 A24 1.84689 0.00000 0.00007 -0.00007 0.00000 1.84689 D1 -3.00721 0.00001 -0.00080 -0.00009 -0.00089 -3.00810 D2 -0.79429 0.00000 -0.00135 0.00008 -0.00127 -0.79556 D3 1.20001 -0.00000 -0.00125 -0.00002 -0.00127 1.19874 D4 0.32093 0.00001 -0.00108 0.00011 -0.00097 0.31996 D5 2.53385 0.00000 -0.00163 0.00029 -0.00135 2.53251 D6 -1.75504 -0.00000 -0.00153 0.00018 -0.00135 -1.75638 D7 -1.34357 -0.00000 -0.00091 -0.00021 -0.00112 -1.34469 D8 0.86935 -0.00000 -0.00146 -0.00004 -0.00150 0.86785 D9 2.86365 -0.00001 -0.00136 -0.00014 -0.00150 2.86215 D10 2.50946 0.00000 0.00021 0.00033 0.00054 2.51000 D11 -1.77931 0.00000 0.00026 0.00033 0.00059 -1.77871 D12 0.30118 -0.00000 0.00029 0.00017 0.00046 0.30164 D13 -0.81852 0.00000 0.00049 0.00012 0.00062 -0.81791 D14 1.17590 0.00000 0.00055 0.00012 0.00067 1.17657 D15 -3.02680 -0.00000 0.00057 -0.00004 0.00053 -3.02627 D16 0.84664 -0.00000 0.00015 0.00030 0.00045 0.84709 D17 2.84106 0.00000 0.00020 0.00030 0.00050 2.84156 D18 -1.36164 -0.00000 0.00023 0.00014 0.00037 -1.36127 D19 -2.99995 -0.00001 0.00027 -0.00043 -0.00015 -3.00010 D20 -0.78648 -0.00000 0.00006 -0.00028 -0.00022 -0.78670 D21 1.20980 -0.00000 0.00010 -0.00034 -0.00024 1.20956 D22 0.32812 -0.00001 0.00000 -0.00022 -0.00022 0.32790 D23 2.54159 -0.00000 -0.00021 -0.00008 -0.00029 2.54130 D24 -1.74532 -0.00000 -0.00017 -0.00014 -0.00031 -1.74562 D25 -1.33665 0.00000 0.00031 -0.00017 0.00014 -1.33652 D26 0.87681 0.00001 0.00010 -0.00003 0.00007 0.87688 D27 2.87309 0.00001 0.00014 -0.00009 0.00005 2.87314 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002237 0.001800 NO RMS Displacement 0.000566 0.001200 YES Predicted change in Energy=-1.411302D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206191 -0.370702 0.127557 2 6 0 -0.025095 -0.073457 1.556910 3 1 0 0.983951 -0.270437 1.919043 4 1 0 -0.344045 0.945704 1.790974 5 1 0 -0.727713 -0.738068 2.092763 6 6 0 -1.462274 0.002885 -0.541356 7 1 0 -1.277531 0.328123 -1.568730 8 1 0 -2.049711 -0.929861 -0.623121 9 1 0 -2.048031 0.737933 0.010541 10 6 0 0.757093 -1.240701 -0.565146 11 1 0 0.609219 -1.281179 -1.644439 12 1 0 1.786027 -0.973861 -0.310400 13 1 0 0.596827 -2.253131 -0.150631 14 17 0 1.323773 2.381684 -0.818236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471122 0.000000 3 H 2.153117 1.090007 0.000000 4 H 2.125767 1.093255 1.805263 0.000000 5 H 2.066151 1.105676 1.782877 1.753102 0.000000 6 C 1.471311 2.544411 3.480271 2.753018 2.833227 7 H 2.124503 3.391089 4.199659 3.541245 3.852999 8 H 2.067545 3.095970 4.012549 3.500700 3.026631 9 H 2.152937 2.672430 3.721842 2.473192 2.873581 10 C 1.471276 2.545073 2.676579 3.397673 3.085737 11 H 2.152634 3.479883 3.722960 4.203545 4.006125 12 H 2.127096 2.752769 2.471547 3.554956 3.485639 13 H 2.065372 2.837861 2.892142 3.858447 3.013741 14 Cl 3.288000 3.672667 3.826476 3.413449 4.734487 6 7 8 9 10 6 C 0.000000 7 H 1.093347 0.000000 8 H 1.105343 1.752986 0.000000 9 H 1.089952 1.804359 1.784115 0.000000 10 C 2.544143 2.758275 2.824559 3.480679 0.000000 11 H 2.675200 2.481010 2.869918 3.725151 1.090128 12 H 3.399828 3.558643 3.848716 4.211085 1.093071 13 H 3.079313 3.491001 2.996407 3.995961 1.105677 14 Cl 3.673882 3.398108 4.731258 3.841595 3.675168 11 12 13 14 11 H 0.000000 12 H 1.805265 0.000000 13 H 1.782220 1.753926 0.000000 14 Cl 3.822273 3.425092 4.738740 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): 4.4516950 1.6494923 1.6491659 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 207.9534615031 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.206191 -0.370702 0.127557 2 C 2 1.9255 1.100 -0.025095 -0.073457 1.556910 3 H 3 1.4430 1.100 0.983951 -0.270437 1.919043 4 H 4 1.4430 1.100 -0.344045 0.945704 1.790974 5 H 5 1.4430 1.100 -0.727713 -0.738068 2.092763 6 C 6 1.9255 1.100 -1.462274 0.002885 -0.541356 7 H 7 1.4430 1.100 -1.277531 0.328123 -1.568730 8 H 8 1.4430 1.100 -2.049711 -0.929861 -0.623121 9 H 9 1.4430 1.100 -2.048031 0.737933 0.010541 10 C 10 1.9255 1.100 0.757093 -1.240701 -0.565146 11 H 11 1.4430 1.100 0.609219 -1.281179 -1.644439 12 H 12 1.4430 1.100 1.786027 -0.973861 -0.310400 13 H 13 1.4430 1.100 0.596827 -2.253131 -0.150631 14 Cl 14 1.9735 1.100 1.323773 2.381684 -0.818236 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 97 RedAO= T EigKep= 5.55D-03 NBF= 97 NBsUse= 97 1.00D-06 EigRej= -1.00D+00 NBFU= 97 Initial guess from the checkpoint file: "/scratch/webmo-13362/534367/Gau-1489.chk" B after Tr= -0.000198 -0.000019 -0.000087 Rot= 1.000000 0.000003 -0.000030 -0.000077 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 4.00D-15 for 535. Iteration 1 A*A^-1 deviation from orthogonality is 1.18D-15 for 695 533. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 540. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 813 95. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -618.018869639 A.U. after 6 cycles NFock= 6 Conv=0.91D-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 0.003761993 0.006771654 -0.002315241 2 6 0.000022427 0.000011353 -0.000007741 3 1 0.000020465 0.000028119 -0.000015490 4 1 0.000015755 0.000018413 -0.000010078 5 1 0.000018950 0.000027194 0.000008336 6 6 0.000011244 0.000003940 -0.000001646 7 1 -0.000025863 -0.000023981 0.000009441 8 1 -0.000008130 -0.000014320 0.000035742 9 1 -0.000007707 -0.000008854 0.000011002 10 6 0.000005434 0.000018667 -0.000005208 11 1 -0.000020941 -0.000027234 0.000005174 12 1 -0.000003718 -0.000010065 -0.000012630 13 1 -0.000000880 -0.000005430 0.000020135 14 17 -0.003789028 -0.006789457 0.002278204 ------------------------------------------------------------------- Cartesian Forces: Max 0.006789457 RMS 0.001766228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008101897 RMS 0.001012744 Search for a local minimum. Step number 5 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 5 DE= -1.73D-08 DEPred=-1.41D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 4.20D-03 DXMaxT set to 4.19D-01 ITU= 0 0 0 1 0 Eigenvalues --- 0.00048 0.00067 0.00069 0.01311 0.01582 Eigenvalues --- 0.01908 0.04072 0.05104 0.05156 0.05450 Eigenvalues --- 0.05544 0.06430 0.14733 0.15522 0.15873 Eigenvalues --- 0.15960 0.16152 0.16228 0.16439 0.16942 Eigenvalues --- 0.18773 0.23670 0.24389 0.30076 0.31781 Eigenvalues --- 0.33367 0.33591 0.33995 0.34265 0.34330 Eigenvalues --- 0.34347 0.34457 0.34740 0.35370 0.37293 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 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=-8.28979529D-08. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 2.45161 -2.00000 0.54839 0.00000 Iteration 1 RMS(Cart)= 0.00054350 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000019 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 2.78002 -0.00001 0.00005 -0.00002 0.00002 2.78004 R2 2.78037 -0.00000 -0.00000 -0.00000 -0.00001 2.78037 R3 2.78031 0.00000 -0.00002 0.00000 -0.00001 2.78029 R4 6.21342 -0.00810 0.00000 0.00000 0.00000 6.21342 R5 2.05982 -0.00000 -0.00001 0.00000 -0.00001 2.05981 R6 2.06595 -0.00000 0.00002 -0.00000 0.00002 2.06597 R7 2.08942 -0.00000 -0.00005 0.00001 -0.00004 2.08939 R8 2.06613 -0.00000 -0.00003 -0.00001 -0.00004 2.06609 R9 2.08880 0.00000 0.00003 0.00000 0.00003 2.08883 R10 2.05971 0.00000 0.00000 0.00000 0.00001 2.05972 R11 2.06004 -0.00000 -0.00000 -0.00000 -0.00000 2.06004 R12 2.06561 -0.00000 -0.00000 -0.00000 -0.00000 2.06560 R13 2.08943 0.00001 0.00001 0.00001 0.00002 2.08945 A1 2.08923 -0.00000 -0.00004 0.00000 -0.00004 2.08919 A2 2.09016 -0.00000 0.00000 -0.00002 -0.00001 2.09015 A3 1.62388 0.00000 0.00022 0.00007 0.00029 1.62418 A4 2.08868 0.00000 0.00004 -0.00000 0.00004 2.08872 A5 1.62474 -0.00001 -0.00032 -0.00010 -0.00043 1.62431 A6 1.62573 0.00000 0.00006 0.00012 0.00019 1.62592 A7 1.98258 -0.00000 -0.00002 0.00001 -0.00000 1.98257 A8 1.93956 0.00000 -0.00013 0.00002 -0.00011 1.93945 A9 1.84544 -0.00001 0.00016 -0.00004 0.00012 1.84555 A10 1.94702 -0.00000 -0.00007 0.00001 -0.00006 1.94696 A11 1.89508 0.00001 0.00012 0.00001 0.00013 1.89520 A12 1.84544 -0.00000 -0.00003 -0.00002 -0.00005 1.84539 A13 1.93744 0.00001 0.00014 0.00004 0.00019 1.93763 A14 1.84738 -0.00001 -0.00013 -0.00004 -0.00017 1.84722 A15 1.98213 0.00000 -0.00002 -0.00000 -0.00002 1.98211 A16 1.84555 0.00000 0.00006 0.00002 0.00008 1.84563 A17 1.94550 -0.00000 0.00005 0.00001 0.00007 1.94556 A18 1.89750 -0.00000 -0.00012 -0.00004 -0.00016 1.89735 A19 1.98153 0.00000 0.00001 0.00002 0.00003 1.98157 A20 1.94146 0.00001 0.00001 0.00005 0.00005 1.94151 A21 1.84423 -0.00001 -0.00003 -0.00004 -0.00007 1.84416 A22 1.94711 -0.00000 0.00001 0.00002 0.00004 1.94715 A23 1.89390 -0.00000 0.00000 -0.00002 -0.00002 1.89388 A24 1.84689 -0.00000 -0.00001 -0.00004 -0.00006 1.84684 D1 -3.00810 0.00000 -0.00058 -0.00009 -0.00067 -3.00877 D2 -0.79556 0.00000 -0.00080 -0.00005 -0.00085 -0.79641 D3 1.19874 -0.00000 -0.00082 -0.00008 -0.00090 1.19784 D4 0.31996 0.00000 -0.00063 0.00001 -0.00061 0.31935 D5 2.53251 0.00000 -0.00085 0.00006 -0.00079 2.53171 D6 -1.75638 -0.00000 -0.00086 0.00002 -0.00084 -1.75722 D7 -1.34469 -0.00000 -0.00083 -0.00017 -0.00100 -1.34569 D8 0.86785 -0.00000 -0.00105 -0.00013 -0.00118 0.86667 D9 2.86215 -0.00000 -0.00107 -0.00016 -0.00123 2.86092 D10 2.51000 0.00000 0.00089 0.00006 0.00094 2.51094 D11 -1.77871 0.00000 0.00095 0.00008 0.00103 -1.77768 D12 0.30164 -0.00000 0.00071 0.00001 0.00072 0.30235 D13 -0.81791 0.00000 0.00093 -0.00005 0.00088 -0.81703 D14 1.17657 0.00000 0.00100 -0.00003 0.00097 1.17754 D15 -3.02627 -0.00000 0.00075 -0.00010 0.00065 -3.02561 D16 0.84709 0.00000 0.00082 0.00003 0.00085 0.84794 D17 2.84156 0.00000 0.00089 0.00006 0.00094 2.84250 D18 -1.36127 -0.00000 0.00064 -0.00001 0.00063 -1.36065 D19 -3.00010 -0.00001 -0.00002 -0.00009 -0.00010 -3.00021 D20 -0.78670 0.00000 0.00002 0.00001 0.00002 -0.78668 D21 1.20956 -0.00000 -0.00001 -0.00005 -0.00006 1.20950 D22 0.32790 -0.00001 -0.00006 0.00002 -0.00004 0.32786 D23 2.54130 0.00000 -0.00002 0.00011 0.00009 2.54139 D24 -1.74562 -0.00000 -0.00005 0.00006 0.00001 -1.74562 D25 -1.33652 -0.00000 0.00028 0.00007 0.00034 -1.33617 D26 0.87688 0.00001 0.00031 0.00016 0.00047 0.87735 D27 2.87314 0.00000 0.00029 0.00011 0.00039 2.87353 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001790 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-7.799041D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4711 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4713 -DE/DX = 0.0 ! ! R3 R(1,10) 1.4713 -DE/DX = 0.0 ! ! R4 R(1,14) 3.288 -DE/DX = -0.0081 ! ! R5 R(2,3) 1.09 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0933 -DE/DX = 0.0 ! ! R7 R(2,5) 1.1057 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0933 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R10 R(6,9) 1.09 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0901 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0931 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7039 -DE/DX = 0.0 ! ! A2 A(2,1,10) 119.7576 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.0417 -DE/DX = 0.0 ! ! A4 A(6,1,10) 119.6727 -DE/DX = 0.0 ! ! A5 A(6,1,14) 93.091 -DE/DX = 0.0 ! ! A6 A(10,1,14) 93.1477 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.5932 -DE/DX = 0.0 ! ! A8 A(1,2,4) 111.1288 -DE/DX = 0.0 ! ! A9 A(1,2,5) 105.7357 -DE/DX = 0.0 ! ! A10 A(3,2,4) 111.556 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.58 -DE/DX = 0.0 ! ! A12 A(4,2,5) 105.7357 -DE/DX = 0.0 ! ! A13 A(1,6,7) 111.0071 -DE/DX = 0.0 ! ! A14 A(1,6,8) 105.8473 -DE/DX = 0.0 ! ! A15 A(1,6,9) 113.5676 -DE/DX = 0.0 ! ! A16 A(7,6,8) 105.7423 -DE/DX = 0.0 ! ! A17 A(7,6,9) 111.4688 -DE/DX = 0.0 ! ! A18 A(8,6,9) 108.7189 -DE/DX = 0.0 ! ! A19 A(1,10,11) 113.5334 -DE/DX = 0.0 ! ! A20 A(1,10,12) 111.2372 -DE/DX = 0.0 ! ! A21 A(1,10,13) 105.6668 -DE/DX = 0.0 ! ! A22 A(11,10,12) 111.561 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.5124 -DE/DX = 0.0 ! ! A24 A(12,10,13) 105.8193 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -172.3516 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -45.582 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 68.6826 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 18.3324 -DE/DX = 0.0 ! ! D5 D(10,1,2,4) 145.102 -DE/DX = 0.0 ! ! D6 D(10,1,2,5) -100.6334 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -77.0453 -DE/DX = 0.0 ! ! D8 D(14,1,2,4) 49.7243 -DE/DX = 0.0 ! ! D9 D(14,1,2,5) 163.9889 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 143.8123 -DE/DX = 0.0 ! ! D11 D(2,1,6,8) -101.9128 -DE/DX = 0.0 ! ! D12 D(2,1,6,9) 17.2826 -DE/DX = 0.0 ! ! D13 D(10,1,6,7) -46.8625 -DE/DX = 0.0 ! ! D14 D(10,1,6,8) 67.4123 -DE/DX = 0.0 ! ! D15 D(10,1,6,9) -173.3922 -DE/DX = 0.0 ! ! D16 D(14,1,6,7) 48.5345 -DE/DX = 0.0 ! ! D17 D(14,1,6,8) 162.8093 -DE/DX = 0.0 ! ! D18 D(14,1,6,9) -77.9952 -DE/DX = 0.0 ! ! D19 D(2,1,10,11) -171.8932 -DE/DX = 0.0 ! ! D20 D(2,1,10,12) -45.0748 -DE/DX = 0.0 ! ! D21 D(2,1,10,13) 69.3025 -DE/DX = 0.0 ! ! D22 D(6,1,10,11) 18.7874 -DE/DX = 0.0 ! ! D23 D(6,1,10,12) 145.6058 -DE/DX = 0.0 ! ! D24 D(6,1,10,13) -100.0169 -DE/DX = 0.0 ! ! D25 D(14,1,10,11) -76.5768 -DE/DX = 0.0 ! ! D26 D(14,1,10,12) 50.2416 -DE/DX = 0.0 ! ! D27 D(14,1,10,13) 164.619 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -618.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.063261 -0.063125 -0.062748 -0.062166 -0.061418 R1 1.526313 1.524858 1.522551 1.520716 1.518913 R2 1.526330 1.524871 1.522559 1.520725 1.518925 R3 1.526340 1.524885 1.522581 1.520752 1.518954 R4 1.888000 1.916000 1.944000 1.972000 2.000000 R5 1.093871 1.093844 1.093547 1.093401 1.093245 R6 1.093873 1.093842 1.093544 1.093396 1.093240 R7 1.097003 1.096931 1.097452 1.097732 1.097996 R8 1.093867 1.093834 1.093536 1.093386 1.093228 R9 1.097049 1.096973 1.097496 1.097781 1.098043 R10 1.093868 1.093841 1.093544 1.093397 1.093242 R11 1.093873 1.093845 1.093550 1.093403 1.093247 R12 1.093876 1.093846 1.093548 1.093402 1.093245 R13 1.097041 1.096964 1.097486 1.097770 1.098037 A1 112.178530 112.530484 112.826664 113.146649 113.459885 A2 112.173785 112.524938 112.822948 113.143940 113.459270 A3 106.606237 106.205765 105.861155 105.483100 105.104815 A4 112.180840 112.534459 112.836517 113.162317 113.479814 A5 106.605435 106.204655 105.858044 105.476635 105.096330 A6 106.607691 106.206570 105.859332 105.477990 105.097973 A7 111.315075 111.388553 111.412550 111.471951 111.522977 A8 111.318605 111.390995 111.414070 111.472845 111.522992 A9 108.813215 108.603875 108.530300 108.400099 108.266088 A10 108.855361 108.893783 108.981746 109.046864 109.116041 A11 108.220569 108.231210 108.198651 108.169596 108.149367 A12 108.219065 108.229947 108.196637 108.166082 108.143931 A13 111.310555 111.383608 111.407011 111.465245 111.515970 A14 108.825760 108.616231 108.544963 108.419175 108.287550 A15 111.312411 111.384931 111.406792 111.463390 111.512371 A16 108.220786 108.231325 108.199949 108.171160 108.150240 A17 108.853726 108.892479 108.979941 109.044483 109.113330 A18 108.218938 108.230118 108.195721 108.164559 108.142605 A19 111.313364 111.387846 111.411432 111.470115 111.520561 A20 111.312657 111.384734 111.405966 111.462467 111.511693 A21 108.826257 108.616505 108.547107 108.422173 108.290790 A22 108.854733 108.893057 108.980271 109.044779 109.113518 A23 108.221931 108.232831 108.199995 108.170578 108.149292 A24 108.212997 108.223440 108.189302 108.157541 108.135848 D1 -177.181767 -176.735295 -176.346901 -175.919798 -175.478542 D2 -55.536040 -54.938002 -54.403393 -53.808688 -53.206024 D3 63.641242 64.163310 64.624070 65.133863 65.654383 D4 55.488650 54.859776 54.308659 53.693460 53.084468 D5 177.134376 176.657070 176.252167 175.804570 175.356986 D6 -63.688342 -64.241618 -64.720370 -65.252879 -65.782608 D7 -60.846650 -60.937460 -61.018940 -61.113299 -61.197869 D8 60.799077 60.859834 60.924569 60.997810 61.074649 D9 179.976359 179.961145 179.952032 179.940362 179.935056 D10 177.109265 176.635627 176.250198 175.814535 175.379174 D11 -63.708232 -64.257966 -64.713200 -65.229127 -65.743272 D12 55.473119 54.847752 54.318064 53.717984 53.122763 D13 -55.564923 -54.964427 -54.412332 -53.807963 -53.193941 D14 63.617580 64.141979 64.624270 65.148375 65.683613 D15 -177.201069 -176.752302 -176.344465 -175.904514 -175.450352 D16 60.773665 60.837124 60.920369 61.004163 61.093426 D17 179.956168 179.943530 179.956971 179.960502 179.970980 D18 -60.862481 -60.950751 -61.011765 -61.092388 -61.162985 D19 -177.231632 -176.789023 -176.407635 -175.991476 -175.551049 D20 -55.592062 -54.997564 -54.472540 -53.891739 -53.291598 D21 63.582427 64.099982 64.551688 65.048088 65.567781 D22 55.440020 54.808129 54.252986 53.629660 53.021764 D23 177.079590 176.599588 176.188081 175.729397 175.281215 D24 -63.745921 -64.302866 -64.787691 -65.330776 -65.859406 D25 -60.897209 -60.992271 -61.078942 -61.181655 -61.264620 D26 60.742362 60.799189 60.856153 60.918082 60.994830 D27 179.916850 179.896735 179.880381 179.857909 179.854209 6 7 8 9 10 Eigenvalues -- -0.060535 -0.059541 -0.058461 -0.057314 -0.056117 R1 1.517134 1.515391 1.513675 1.511989 1.510332 R2 1.517149 1.515408 1.513697 1.512016 1.510366 R3 1.517179 1.515436 1.513722 1.512037 1.510381 R4 2.028000 2.056000 2.084000 2.112000 2.140000 R5 1.093090 1.092938 1.092790 1.092646 1.092507 R6 1.093085 1.092933 1.092786 1.092642 1.092503 R7 1.098264 1.098534 1.098808 1.099085 1.099363 R8 1.093073 1.092923 1.092777 1.092636 1.092499 R9 1.098307 1.098573 1.098840 1.099108 1.099375 R10 1.093087 1.092935 1.092787 1.092643 1.092503 R11 1.093092 1.092941 1.092793 1.092649 1.092510 R12 1.093090 1.092938 1.092790 1.092646 1.092507 R13 1.098308 1.098582 1.098859 1.099137 1.099416 A1 113.765601 114.063944 114.354543 114.637205 114.911990 A2 113.768565 114.071693 114.367981 114.656866 114.937358 A3 104.726880 104.349714 103.974200 103.600981 103.230346 A4 113.789024 114.090046 114.382462 114.666231 114.941255 A5 104.717582 104.340009 103.963965 103.589493 103.216904 A6 104.719448 104.342109 103.966475 103.592906 103.222266 A7 111.570743 111.617533 111.663163 111.707821 111.751125 A8 111.569607 111.614930 111.658983 111.701892 111.743815 A9 108.133810 108.004180 107.877011 107.752288 107.630258 A10 109.187139 109.258869 109.331267 109.404187 109.477415 A11 108.130918 108.111895 108.092350 108.072008 108.051044 A12 108.122913 108.100988 108.078440 108.055388 108.031883 A13 111.563896 111.611134 111.657435 111.702709 111.746889 A14 108.156396 108.027077 107.899815 107.774898 107.652415 A15 111.558433 111.603788 111.648317 111.692004 111.734908 A16 108.130429 108.109357 108.087175 108.064055 108.040082 A17 109.184363 109.256310 109.329179 109.402774 109.476929 A18 108.122342 108.101466 108.079982 108.057751 108.034786 A19 111.567245 111.612416 111.655971 111.698130 111.739238 A20 111.558362 111.604650 111.650328 111.695314 111.739426 A21 108.160252 108.031550 107.904898 107.780442 107.658224 A22 109.184320 109.255913 109.328195 109.400923 109.473948 A23 108.129323 108.108707 108.087649 108.066149 108.044118 A24 108.116027 108.095643 108.074745 108.053300 108.031343 D1 -175.031881 -174.581332 -174.126434 -173.669372 -173.207500 D2 -52.599742 -51.989824 -51.375897 -50.760124 -50.140322 D3 66.178942 66.706973 67.239098 67.773366 68.312271 D4 52.473948 51.860237 51.245575 50.628878 50.014342 D5 174.906087 174.451744 173.996112 173.538126 173.081520 D6 -66.315229 -66.851459 -67.388893 -67.928384 -68.465887 D7 -61.280793 -61.363620 -61.445007 -61.526678 -61.605301 D8 61.151346 61.227888 61.305530 61.382570 61.461877 D9 179.930030 179.924685 179.920525 179.916059 179.914470 D10 174.943655 174.505460 174.063976 173.618134 173.166006 D11 -66.257560 -66.775294 -67.296905 -67.823116 -68.355733 D12 52.528070 51.929959 51.328076 50.721698 50.109128 D13 -52.572015 -51.944736 -51.314681 -50.684312 -50.057540 D14 66.226770 66.774510 67.324439 67.874438 68.420721 D15 -174.987600 -174.520237 -174.050581 -173.580748 -173.114417 D16 61.187016 61.281963 61.376458 61.468614 61.555831 D17 179.985801 180.001208 -179.984423 -179.972636 -179.965907 D18 -61.228570 -61.293538 -61.359443 -61.427822 -61.501046 D19 -175.096440 -174.629331 -174.150883 -173.664836 -173.177969 D20 -52.678555 -52.052792 -51.415862 -50.771736 -50.127280 D21 66.101718 66.648647 67.207077 67.773036 68.339624 D22 52.420656 51.824506 51.233940 50.646415 50.056658 D23 174.838541 174.401044 173.968961 173.539515 173.107347 D24 -66.381187 -66.897516 -67.408100 -67.915713 -68.425749 D25 -61.337262 -61.400942 -61.455705 -61.504484 -61.553534 D26 61.080623 61.175596 61.279315 61.388616 61.497155 D27 179.860895 179.877036 179.902254 179.933388 179.964059 11 12 13 14 15 Eigenvalues -- -0.054884 -0.053627 -0.052357 -0.051081 -0.049806 R1 1.508706 1.507113 1.505556 1.504033 1.502548 R2 1.508746 1.507157 1.505600 1.504073 1.502581 R3 1.508756 1.507162 1.505601 1.504072 1.502580 R4 2.168000 2.196000 2.224000 2.252000 2.280000 R5 1.092372 1.092243 1.092120 1.092003 1.091891 R6 1.092368 1.092239 1.092115 1.091997 1.091884 R7 1.099642 1.099921 1.100200 1.100477 1.100752 R8 1.092365 1.092236 1.092111 1.091991 1.091876 R9 1.099642 1.099909 1.100174 1.100439 1.100703 R10 1.092367 1.092236 1.092111 1.091990 1.091875 R11 1.092376 1.092247 1.092123 1.092005 1.091893 R12 1.092372 1.092242 1.092117 1.091997 1.091883 R13 1.099694 1.099971 1.100246 1.100519 1.100787 A1 115.178870 115.437864 115.688322 115.930282 116.163461 A2 115.208722 115.470427 115.721960 115.963611 116.195099 A3 102.862611 102.497892 102.136666 101.778607 101.424602 A4 115.207620 115.465704 115.715225 115.955927 116.187210 A5 102.846412 102.478169 102.113494 101.752922 101.397613 A6 102.855157 102.491797 102.132853 101.778583 101.429376 A7 111.793091 111.833596 111.872603 111.910195 111.946620 A8 111.784792 111.824779 111.863724 111.901569 111.938477 A9 107.511049 107.394988 107.282307 107.173217 107.067529 A10 109.550877 109.624289 109.697579 109.770338 109.842761 A11 108.029379 108.006936 107.983772 107.959897 107.935021 A12 108.007907 107.983701 107.959163 107.934504 107.909575 A13 111.789899 111.831668 111.872322 111.911664 111.949885 A14 107.532453 107.415426 107.301264 107.190120 107.082214 A15 111.777024 111.818246 111.858616 111.898170 111.937093 A16 108.015365 107.989943 107.963787 107.937339 107.909935 A17 109.551500 109.626310 109.701184 109.775586 109.849437 A18 108.011140 107.986744 107.961717 107.936228 107.910417 A19 111.779583 111.819442 111.858934 111.897983 111.936541 A20 111.782560 111.824485 111.865154 111.904557 111.942744 A21 107.538101 107.420332 107.304960 107.192364 107.083067 A22 109.547231 109.620549 109.693952 109.767146 109.840153 A23 108.021559 107.998555 107.975077 107.951204 107.926796 A24 108.008877 107.985752 107.961832 107.937072 107.911070 D1 -172.743041 -172.277477 -171.810644 -171.345236 -170.883285 D2 -49.518789 -48.897525 -48.276550 -47.659105 -47.046683 D3 68.853595 69.395812 69.938887 70.479934 71.017250 D4 49.401011 48.788035 48.178313 47.570156 46.964506 D5 172.625263 172.167987 171.712407 171.256287 170.801108 D6 -69.002353 -69.538677 -70.072156 -70.604674 -71.134959 D7 -61.682552 -61.759536 -61.834392 -61.909224 -61.984143 D8 61.541700 61.620416 61.699702 61.776907 61.852458 D9 179.914084 179.913752 179.915139 179.915946 179.916391 D10 172.707826 172.243678 171.777457 171.306063 170.831632 D11 -68.894373 -69.438685 -69.984778 -70.535229 -71.088463 D12 49.490866 48.867372 48.242665 47.614488 46.984824 D13 -49.435756 -48.819874 -48.208779 -47.606308 -47.013144 D14 68.962045 69.497763 70.028985 70.552399 71.066761 D15 -172.652717 -172.196180 -171.743572 -171.297883 -170.859952 D16 61.637740 61.714068 61.787515 61.854897 61.916587 D17 -179.964459 -179.968294 -179.974720 -179.986396 179.996492 D18 -61.579221 -61.662237 -61.747277 -61.836679 -61.930222 D19 -172.698213 -172.228494 -171.772250 -171.326787 -170.888091 D20 -49.490362 -48.864176 -48.252060 -47.651779 -47.059310 D21 68.898827 69.447300 69.981545 70.503975 71.018482 D22 49.458081 48.848565 48.227569 47.598680 46.968772 D23 172.665932 172.212883 171.747760 171.273688 170.797553 D24 -68.944879 -69.475641 -70.018635 -70.570558 -71.124655 D25 -61.610238 -61.677320 -61.757294 -61.847393 -61.942252 D26 61.597613 61.686998 61.762896 61.827615 61.886529 D27 179.986802 179.998474 179.996501 179.983369 179.964322 16 17 18 19 20 Eigenvalues -- -0.048538 -0.047282 -0.046043 -0.044823 -0.043624 R1 1.501099 1.499685 1.498308 1.496966 1.495662 R2 1.501125 1.499707 1.498326 1.496982 1.495676 R3 1.501127 1.499712 1.498335 1.496996 1.495693 R4 2.308000 2.336000 2.364000 2.392000 2.420000 R5 1.091786 1.091686 1.091591 1.091503 1.091420 R6 1.091776 1.091674 1.091575 1.091483 1.091395 R7 1.101024 1.101293 1.101558 1.101818 1.102071 R8 1.091766 1.091662 1.091563 1.091470 1.091383 R9 1.100964 1.101223 1.101479 1.101734 1.101985 R10 1.091766 1.091663 1.091565 1.091473 1.091387 R11 1.091787 1.091686 1.091589 1.091498 1.091412 R12 1.091774 1.091672 1.091575 1.091484 1.091400 R13 1.101050 1.101308 1.101561 1.101810 1.102053 A1 116.388020 116.603376 116.809123 117.005164 117.191672 A2 116.416436 116.627317 116.827500 117.017141 117.196527 A3 101.075578 100.733018 100.397975 100.070316 99.750107 A4 116.408833 116.620536 116.822777 117.016337 117.201474 A5 101.047465 100.703287 100.365327 100.033705 99.708376 A6 101.085394 100.747217 100.415156 100.089256 99.769752 A7 111.982034 112.016828 112.051287 112.085286 112.118640 A8 111.974697 112.010692 112.046791 112.082710 112.118213 A9 106.965180 106.865406 106.767769 106.672595 106.580492 A10 109.914748 109.986493 110.058136 110.129151 110.199563 A11 107.909051 107.882050 107.854112 107.825480 107.796042 A12 107.884225 107.858042 107.830574 107.802266 107.773064 A13 111.986615 112.022077 112.056594 112.090056 112.122555 A14 106.978190 106.877603 106.780264 106.686294 106.595687 A15 111.975316 112.013022 112.049857 112.085501 112.119701 A16 107.881635 107.852397 107.822269 107.792110 107.761767 A17 109.922260 109.994123 110.065077 110.134892 110.203860 A18 107.884582 107.858730 107.833008 107.807180 107.781282 A19 111.974695 112.012648 112.050495 112.088372 112.126128 A20 111.979752 112.015576 112.050066 112.083123 112.114568 A21 106.977523 106.875301 106.776189 106.680076 106.587142 A22 109.912801 109.985107 110.057053 110.128184 110.198468 A23 107.901511 107.875241 107.848060 107.820367 107.792319 A24 107.883775 107.855517 107.826533 107.797011 107.767028 D1 -170.427585 -169.980253 -169.542253 -169.114431 -168.695365 D2 -46.441927 -45.846060 -45.259402 -44.683808 -44.118161 D3 71.548105 72.070558 72.583646 73.086098 73.579202 D4 46.360127 45.758289 45.160045 44.564983 43.975352 D5 170.345785 169.892482 169.442896 168.995606 168.552556 D6 -71.664184 -72.190901 -72.714055 -73.234487 -73.750080 D7 -62.061319 -62.141114 -62.223570 -62.309333 -62.396761 D8 61.924339 61.993079 62.059281 62.121290 62.180443 D9 179.914370 179.909697 179.902329 179.891196 179.877806 D10 170.352163 169.871896 169.399709 168.935851 168.487778 D11 -71.646217 -72.204452 -72.754164 -73.294056 -73.816806 D12 46.352651 45.721841 45.101253 44.491793 43.900684 D13 -46.432725 -45.864200 -45.300935 -44.743291 -44.184570 D14 71.568895 72.059453 72.545191 73.026803 73.510846 D15 -170.432237 -170.014254 -169.599392 -169.187348 -168.771664 D16 61.969351 62.015280 62.061857 62.109279 62.164722 D17 179.970971 179.938932 179.907983 179.879373 179.860139 D18 -62.030161 -62.134774 -62.236600 -62.334778 -62.422371 D19 -170.455610 -170.029326 -169.611839 -169.207196 -168.816872 D20 -46.474251 -45.896426 -45.328518 -44.775160 -44.238148 D21 71.525710 72.025965 72.516643 72.993214 73.453992 D22 46.339828 45.715404 45.095239 44.476014 43.857076 D23 170.321187 169.848303 169.378561 168.908050 168.435799 D24 -71.678852 -72.229306 -72.776279 -73.323576 -73.872061 D25 -62.039936 -62.138264 -62.238305 -62.343983 -62.456265 D26 61.941423 61.994635 62.045016 62.088053 62.122459 D27 179.941383 179.917027 179.890177 179.856427 179.814599 21 22 23 24 25 Eigenvalues -- -0.042449 -0.041299 -0.040175 -0.039077 -0.038007 R1 1.494396 1.493168 1.491977 1.490823 1.489705 R2 1.494406 1.493174 1.491982 1.490830 1.489716 R3 1.494426 1.493196 1.492003 1.490849 1.489734 R4 2.448000 2.476000 2.504000 2.532000 2.560000 R5 1.091342 1.091270 1.091204 1.091142 1.091085 R6 1.091314 1.091238 1.091168 1.091104 1.091047 R7 1.102316 1.102553 1.102782 1.103006 1.103226 R8 1.091303 1.091229 1.091162 1.091102 1.091048 R9 1.102230 1.102470 1.102704 1.102931 1.103152 R10 1.091307 1.091232 1.091164 1.091101 1.091045 R11 1.091330 1.091254 1.091183 1.091118 1.091059 R12 1.091321 1.091248 1.091181 1.091118 1.091061 R13 1.102291 1.102523 1.102751 1.102973 1.103188 A1 117.369244 117.537718 117.697066 117.847390 117.989264 A2 117.366516 117.527756 117.681070 117.827195 117.967149 A3 99.436660 99.130085 98.830385 98.537165 98.249280 A4 117.378406 117.546461 117.704850 117.852661 117.990446 A5 99.388595 99.075291 98.769903 98.474413 98.188796 A6 99.456611 99.150664 98.852192 98.561701 98.278109 A7 112.151049 112.182487 112.213075 112.242901 112.271959 A8 112.152530 112.185184 112.215912 112.244641 112.271351 A9 106.492287 106.407961 106.327189 106.249445 106.174681 A10 110.269032 110.337705 110.405627 110.472789 110.538855 A11 107.765875 107.735128 107.704126 107.673212 107.642746 A12 107.743605 107.714176 107.684918 107.656041 107.627652 A13 112.153797 112.183602 112.212195 112.239759 112.266472 A14 106.508536 106.424649 106.343651 106.265378 106.190274 A15 112.152401 112.183804 112.214378 112.244671 112.274386 A16 107.731668 107.701774 107.671796 107.641249 107.609653 A17 110.271919 110.339292 110.406131 110.472361 110.537557 A18 107.755272 107.729139 107.702649 107.675751 107.649092 A19 112.163387 112.199741 112.234453 112.266873 112.296582 A20 112.144253 112.172507 112.199604 112.226283 112.252532 A21 106.497657 106.411636 106.329417 106.251138 106.177204 A22 110.267605 110.335529 110.402056 110.467074 110.530350 A23 107.764418 107.737046 107.710364 107.684036 107.657445 A24 107.736729 107.705903 107.674789 107.643638 107.613423 D1 -168.284609 -167.885225 -167.498075 -167.123595 -166.758957 D2 -43.563308 -43.022535 -42.496788 -41.986535 -41.489447 D3 74.062968 74.534182 74.991728 75.435033 75.866522 D4 43.390714 42.810678 42.236945 41.672061 41.116940 D5 168.112015 167.673368 167.238233 166.809121 166.386451 D6 -74.261709 -74.769915 -75.273251 -75.769310 -76.257581 D7 -62.486318 -62.579805 -62.676243 -62.773792 -62.870001 D8 62.234983 62.282886 62.325045 62.363268 62.399509 D9 179.861258 179.839603 179.813561 179.784836 179.755477 D10 168.050462 167.622531 167.201573 166.785011 166.374010 D11 -74.327034 -74.826376 -75.317705 -75.804181 -76.284851 D12 43.323283 42.757934 42.201507 41.650974 41.108178 D13 -43.628660 -43.079162 -42.540578 -42.018039 -41.508435 D14 73.993844 74.471931 74.940144 75.392769 75.832705 D15 -168.355839 -167.943759 -167.540644 -167.152076 -166.774267 D16 62.224036 62.285066 62.344400 62.398572 62.449770 D17 179.846540 179.836159 179.825123 179.809380 179.790909 D18 -62.503143 -62.579531 -62.655666 -62.735465 -62.816062 D19 -168.441392 -168.077450 -167.717820 -167.352472 -166.977871 D20 -43.718833 -43.214088 -42.717327 -42.218635 -41.715164 D21 73.897889 74.327970 74.751463 75.179068 75.615040 D22 43.236858 42.621159 42.019535 41.444715 40.898359 D23 167.959417 167.484522 167.020029 166.578553 166.161066 D24 -74.423861 -74.973421 -75.511182 -76.023745 -76.508731 D25 -62.576035 -62.699001 -62.817374 -62.920945 -63.007749 D26 62.146523 62.164361 62.183119 62.212892 62.254958 D27 179.763245 179.706419 179.651909 179.610595 179.585161 26 27 28 29 30 Eigenvalues -- -0.036964 -0.035948 -0.034960 -0.033998 -0.033063 R1 1.488623 1.487580 1.486576 1.485612 1.484688 R2 1.488641 1.487604 1.486607 1.485647 1.484726 R3 1.488660 1.487624 1.486628 1.485674 1.484760 R4 2.588000 2.616000 2.644000 2.672000 2.700000 R5 1.091031 1.090982 1.090939 1.090900 1.090867 R6 1.090996 1.090951 1.090911 1.090877 1.090848 R7 1.103441 1.103650 1.103853 1.104049 1.104235 R8 1.090999 1.090955 1.090916 1.090879 1.090847 R9 1.103364 1.103567 1.103764 1.103955 1.104139 R10 1.090993 1.090948 1.090906 1.090869 1.090835 R11 1.091005 1.090956 1.090912 1.090871 1.090835 R12 1.091008 1.090960 1.090916 1.090877 1.090843 R13 1.103398 1.103601 1.103801 1.103995 1.104181 A1 118.122621 118.247730 118.365540 118.476210 118.579554 A2 118.100410 118.226606 118.345157 118.456362 118.560719 A3 97.967587 97.693591 97.428333 97.172863 96.928365 A4 118.118613 118.238583 118.350995 118.455787 118.552713 A5 97.913276 97.646084 97.385864 97.132980 96.889363 A6 98.002751 97.735261 97.475928 97.224708 96.980800 A7 112.300212 112.327781 112.354143 112.379162 112.402755 A8 112.296072 112.319368 112.341631 112.363117 112.384576 A9 106.102624 106.033119 105.966573 105.903578 105.843800 A10 110.603330 110.665714 110.725980 110.784221 110.840921 A11 107.613303 107.584857 107.557247 107.529634 107.501595 A12 107.600044 107.573227 107.547154 107.521860 107.496846 A13 112.292347 112.317180 112.340850 112.363244 112.384841 A14 106.118369 106.050160 105.985390 105.923635 105.864295 A15 112.303499 112.331518 112.358785 112.385319 112.411390 A16 107.577333 107.544790 107.511998 107.479121 107.446187 A17 110.601429 110.663530 110.724261 110.783992 110.843142 A18 107.622673 107.596774 107.571022 107.545392 107.519184 A19 112.323798 112.349058 112.372604 112.394486 112.414353 A20 112.278684 112.304443 112.329613 112.354701 112.380730 A21 106.107084 106.040680 105.977811 105.918341 105.861544 A22 110.592291 110.653075 110.713197 110.772616 110.831333 A23 107.630172 107.601890 107.573320 107.544292 107.514660 A24 107.584079 107.555592 107.526847 107.497600 107.467997 D1 -166.400950 -166.045704 -165.688533 -165.329386 -164.972731 D2 -41.003015 -40.523533 -40.046481 -39.571623 -39.102258 D3 76.288907 76.706120 77.123077 77.540554 77.954836 D4 40.577680 40.057635 39.561810 39.092208 38.647358 D5 165.975615 165.579806 165.203862 164.849971 164.517831 D6 -76.732463 -77.190541 -77.626579 -78.037852 -78.425075 D7 -62.960774 -63.043209 -63.113207 -63.169526 -63.213627 D8 62.437161 62.478962 62.528845 62.588238 62.656846 D9 179.729082 179.708616 179.698403 179.700414 179.713940 D10 165.971082 165.579533 165.199637 164.830826 164.478587 D11 -76.756789 -77.215889 -77.662136 -78.096216 -78.512724 D12 40.576046 40.059060 39.556807 39.068320 38.597939 D13 -41.012499 -40.526957 -40.052192 -39.590626 -39.139598 D14 76.259631 76.677620 77.086035 77.482331 77.869092 D15 -166.407534 -166.047430 -165.695022 -165.353132 -165.020245 D16 62.499245 62.549362 62.599586 62.647760 62.696803 D17 179.771375 179.753940 179.737813 179.720717 179.705493 D18 -62.895790 -62.971111 -63.043244 -63.114746 -63.183844 D19 -166.595125 -166.215404 -165.838678 -165.463441 -165.077630 D20 -41.207079 -40.705150 -40.208671 -39.715765 -39.213843 D21 76.058979 76.499871 76.936856 77.371698 77.817260 D22 40.382415 39.885528 39.407963 38.953126 38.536069 D23 165.770460 165.395782 165.037970 164.700802 164.399856 D24 -76.963481 -77.399197 -77.816503 -78.211735 -78.569041 D25 -63.077172 -63.138838 -63.191373 -63.231876 -63.247140 D26 62.310873 62.371416 62.438634 62.515800 62.616647 D27 179.576932 179.576437 179.584161 179.603263 179.647751 31 32 33 34 35 Eigenvalues -- -0.032155 -0.031274 -0.030419 -0.029588 -0.028781 R1 1.483799 1.482943 1.482121 1.481330 1.480572 R2 1.483842 1.482997 1.482189 1.481413 1.480667 R3 1.483883 1.483039 1.482227 1.481449 1.480713 R4 2.728000 2.756000 2.784000 2.812000 2.840000 R5 1.090838 1.090813 1.090791 1.090775 1.090766 R6 1.090821 1.090799 1.090781 1.090764 1.090748 R7 1.104415 1.104590 1.104760 1.104925 1.105083 R8 1.090816 1.090788 1.090765 1.090747 1.090735 R9 1.104316 1.104486 1.104646 1.104800 1.104949 R10 1.090805 1.090780 1.090762 1.090750 1.090743 R11 1.090806 1.090782 1.090765 1.090755 1.090748 R12 1.090812 1.090786 1.090764 1.090744 1.090728 R13 1.104362 1.104539 1.104708 1.104870 1.105022 A1 118.675721 118.765393 118.849494 118.929850 119.008370 A2 118.659302 118.752740 118.841455 118.924830 118.999938 A3 96.694742 96.471008 96.256202 96.049679 95.852557 A4 118.642359 118.725956 118.804313 118.878455 118.948582 A5 96.655509 96.430641 96.213600 96.002239 95.795104 A6 96.741964 96.505899 96.271055 96.035802 95.804209 A7 112.425289 112.446533 112.465954 112.482624 112.495926 A8 112.406349 112.428863 112.452367 112.476524 112.501610 A9 105.786782 105.732381 105.680906 105.632839 105.588251 A10 110.896824 110.951738 111.005357 111.057880 111.108950 A11 107.472844 107.442805 107.411674 107.380226 107.347736 A12 107.471264 107.445840 107.420741 107.395905 107.372790 A13 112.406186 112.427972 112.449686 112.469835 112.486870 A14 105.807549 105.753983 105.704408 105.659042 105.617164 A15 112.436308 112.459021 112.478823 112.496727 112.514932 A16 107.413256 107.381603 107.353015 107.327969 107.305005 A17 110.901689 110.958946 111.013770 111.065904 111.115342 A18 107.492352 107.464223 107.434860 107.404418 107.374399 A19 112.431847 112.446203 112.456862 112.464705 112.472883 A20 112.407938 112.436349 112.465415 112.493214 112.517266 A21 105.807340 105.756083 105.708795 105.666196 105.628079 A22 110.889228 110.945233 110.998202 111.047722 111.093738 A23 107.483862 107.451664 107.417456 107.382595 107.349588 A24 107.438967 107.412428 107.390500 107.372758 107.356259 D1 -164.618076 -164.265631 -163.910808 -163.542519 -163.164806 D2 -38.636340 -38.174187 -37.711867 -37.239068 -36.760618 D3 78.366845 78.777269 79.190551 79.617034 80.053824 D4 38.226120 37.824046 37.441924 37.086105 36.756809 D5 164.207856 163.915490 163.640864 163.389556 163.160997 D6 -78.788959 -79.133054 -79.456718 -79.754342 -80.024561 D7 -63.244350 -63.263117 -63.266952 -63.247174 -63.208435 D8 62.737386 62.828326 62.931988 63.056277 63.195753 D9 179.740571 179.779783 179.834406 179.912379 -179.989805 D10 164.153354 163.858584 163.588716 163.318197 163.018145 D11 -78.900752 -79.254601 -79.577470 -79.894996 -80.239066 D12 38.156259 37.747969 37.370077 36.997802 36.601779 D13 -38.686942 -38.225133 -37.756027 -37.300792 -36.893167 D14 78.258952 78.661682 79.077788 79.486015 79.849622 D15 -164.684038 -164.335748 -163.974666 -163.621187 -163.309533 D16 62.756826 62.832621 62.920124 62.995320 63.028449 D17 179.702720 179.719436 179.753939 179.782127 179.771237 D18 -63.240269 -63.277994 -63.298515 -63.325075 -63.387917 D19 -164.670032 -164.230727 -163.771249 -163.324127 -162.931002 D20 -38.691965 -38.142273 -37.578778 -37.035459 -36.553527 D21 78.285667 78.787300 79.311020 79.821761 80.273344 D22 38.166484 37.850172 37.571763 37.293818 36.978617 D23 164.144551 163.938627 163.764234 163.582486 163.356091 D24 -78.877817 -79.131800 -79.345967 -79.560294 -79.817037 D25 -63.227010 -63.163833 -63.070998 -62.982794 -62.937710 D26 62.751058 62.924622 63.121474 63.305874 63.439765 D27 179.728689 179.854194 -179.988728 -179.836906 -179.733364 36 37 38 39 40 Eigenvalues -- -0.027995 -0.027232 -0.026490 -0.025770 -0.025072 R1 1.479847 1.479152 1.478490 1.477860 1.477264 R2 1.479945 1.479247 1.478569 1.477923 1.477316 R3 1.480019 1.479370 1.478754 1.478163 1.477595 R4 2.868000 2.896000 2.924000 2.952000 2.980000 R5 1.090764 1.090768 1.090773 1.090778 1.090783 R6 1.090732 1.090716 1.090702 1.090696 1.090699 R7 1.105231 1.105373 1.105508 1.105638 1.105759 R8 1.090727 1.090724 1.090727 1.090735 1.090744 R9 1.105097 1.105245 1.105391 1.105528 1.105656 R10 1.090735 1.090724 1.090712 1.090701 1.090697 R11 1.090743 1.090737 1.090731 1.090727 1.090725 R12 1.090718 1.090715 1.090718 1.090728 1.090741 R13 1.105165 1.105296 1.105420 1.105539 1.105658 A1 119.085640 119.159830 119.228414 119.288624 119.339796 A2 119.065453 119.122207 119.173271 119.220738 119.264800 A3 95.662918 95.479395 95.301094 95.131737 94.972440 A4 119.014615 119.076022 119.133269 119.187494 119.240385 A5 95.592634 95.397685 95.211880 95.034949 94.865518 A6 95.582004 95.374736 95.181458 95.000170 94.830042 A7 112.506365 112.516118 112.527457 112.542491 112.561992 A8 112.527177 112.552266 112.575968 112.597358 112.615384 A9 105.546657 105.506522 105.467317 105.428707 105.391540 A10 111.159100 111.208508 111.257098 111.304238 111.349244 A11 107.314429 107.281492 107.249796 107.220110 107.192845 A12 107.351011 107.329380 107.306130 107.280222 107.251494 A13 112.500448 112.511571 112.521759 112.533147 112.546609 A14 105.576518 105.535245 105.494448 105.455923 105.419644 A15 112.536429 112.562601 112.591043 112.617849 112.641492 A16 107.279877 107.248978 107.212713 107.175048 107.139753 A17 111.163902 111.212718 111.261091 111.307114 111.350353 A18 107.346327 107.321725 107.300849 107.282089 107.262951 A19 112.484051 112.499346 112.517462 112.537315 112.561751 A20 112.535027 112.547459 112.556476 112.564168 112.570659 A21 105.593801 105.561878 105.531464 105.501632 105.470482 A22 111.137348 111.179809 111.221498 111.262441 111.303355 A23 107.321617 107.298144 107.277282 107.256338 107.234982 A24 107.337141 107.313696 107.287562 107.261210 107.232732 D1 -162.789398 -162.441027 -162.136839 -161.885843 -161.693563 D2 -36.287500 -35.843220 -35.443912 -35.098462 -34.813557 D3 80.488938 80.896012 81.256000 81.558093 81.795386 D4 36.447238 36.140797 35.820342 35.478583 35.108809 D5 162.949136 162.738603 162.513269 162.265965 161.988814 D6 -80.274426 -80.522165 -80.786819 -81.077480 -81.402242 D7 -63.162945 -63.133257 -63.135580 -63.177477 -63.265406 D8 63.338953 63.464550 63.557348 63.609905 63.614599 D9 -179.884609 -179.796218 -179.742740 -179.733541 -179.776457 D10 162.675133 162.301241 161.924500 161.579217 161.273753 D11 -80.629743 -81.059862 -81.499436 -81.907207 -82.269871 D12 36.163965 35.692932 35.218376 34.778669 34.383320 D13 -36.551656 -36.271942 -36.025450 -35.779399 -35.524490 D14 80.143468 80.366954 80.550613 80.734176 80.931886 D15 -163.062824 -162.880252 -162.731575 -162.579947 -162.414922 D16 63.007934 62.946128 62.871577 62.814824 62.783721 D17 179.703059 179.585025 179.447641 179.328399 179.240097 D18 -63.503233 -63.662181 -63.834548 -63.985724 -64.106712 D19 -162.604452 -162.339521 -162.112684 -161.920519 -161.790342 D20 -36.144014 -35.798551 -35.492611 -35.221913 -35.010330 D21 80.648390 80.952830 81.213663 81.438673 81.600620 D22 36.618422 36.226617 35.827286 35.426216 34.995199 D23 163.078861 162.767586 162.447359 162.124822 161.775212 D24 -80.128735 -80.481033 -80.846367 -81.214592 -81.613838 D25 -62.947340 -63.004777 -63.087398 -63.188187 -63.333589 D26 63.513098 63.536192 63.532675 63.510419 63.446423 D27 -179.694498 -179.712427 -179.761051 -179.828995 -179.942627 41 42 43 44 45 Eigenvalues -- -0.024397 -0.023744 -0.023113 -0.022504 -0.021915 R1 1.476705 1.476251 1.475742 1.475257 1.474790 R2 1.476740 1.476171 1.475671 1.475193 1.474699 R3 1.477046 1.476424 1.475931 1.475449 1.474985 R4 3.008000 3.036000 3.064000 3.092000 3.120000 R5 1.090789 1.090753 1.090729 1.090711 1.090729 R6 1.090712 1.090769 1.090825 1.090879 1.090898 R7 1.105866 1.105918 1.106005 1.106097 1.106184 R8 1.090753 1.090774 1.090820 1.090861 1.090890 R9 1.105779 1.105910 1.106017 1.106109 1.106218 R10 1.090698 1.090690 1.090666 1.090658 1.090661 R11 1.090719 1.090662 1.090652 1.090646 1.090643 R12 1.090760 1.090848 1.090893 1.090919 1.090949 R13 1.105781 1.105958 1.106060 1.106174 1.106267 A1 119.383466 119.410368 119.445435 119.478947 119.517214 A2 119.304308 119.332964 119.376284 119.415317 119.445107 A3 94.819151 94.606863 94.452805 94.340208 94.227301 A4 119.292635 119.362169 119.400289 119.435582 119.469568 A5 94.701561 94.531176 94.400612 94.310200 94.190241 A6 94.676253 94.609915 94.462933 94.253814 94.084451 A7 112.586162 112.647874 112.696188 112.736219 112.752092 A8 112.628917 112.594070 112.577618 112.574385 112.591225 A9 105.357041 105.340057 105.315201 105.285852 105.257498 A10 111.391941 111.430094 111.471356 111.513506 111.552764 A11 107.168602 107.193051 107.201221 107.202230 107.178782 A12 107.219364 107.138199 107.071847 107.010441 106.980422 A13 112.560810 112.558735 112.548461 112.543364 112.551659 A14 105.384289 105.344758 105.311769 105.282449 105.253318 A15 112.663392 112.702586 112.745322 112.780883 112.800718 A16 107.107342 107.060039 107.003285 106.957451 106.926952 A17 111.391623 111.434775 111.471935 111.508255 111.546629 A18 107.243242 107.239120 107.249753 107.248918 107.232864 A19 112.596030 112.695914 112.734857 112.761688 112.777534 A20 112.574563 112.530094 112.513437 112.507718 112.509919 A21 105.435303 105.383492 105.356584 105.329171 105.307938 A22 111.345769 111.401528 111.438851 111.476129 111.510625 A23 107.215522 107.250274 107.260277 107.260844 107.255439 A24 107.196436 107.087675 107.036831 106.997272 106.964101 D1 -161.569192 -162.001925 -162.216427 -162.293079 -162.068479 D2 -34.599408 -34.957496 -35.088831 -35.076819 -34.770786 D3 81.957142 81.473576 81.239397 81.158666 81.420392 D4 34.700994 33.756827 33.054632 32.511716 32.280586 D5 161.670779 160.801255 160.182228 159.727976 159.578279 D6 -81.772672 -82.767673 -83.489544 -84.036539 -84.230544 D7 -63.412881 -64.161995 -64.611660 -64.853262 -64.827445 D8 63.556903 62.882433 62.515936 62.362997 62.470248 D9 -179.886547 179.313505 178.844164 178.598483 178.661425 D10 160.989510 160.485452 159.984150 159.567247 159.322278 D11 -82.606900 -83.192406 -83.786645 -84.278490 -84.573093 D12 34.012567 33.418442 32.839059 32.346789 32.025461 D13 -35.278764 -35.277935 -35.290601 -35.240570 -35.030322 D14 81.124825 81.044208 80.938605 80.913693 81.074308 D15 -162.255708 -162.344944 -162.435691 -162.461028 -162.327139 D16 62.765163 62.601719 62.349180 62.110070 62.059812 D17 179.168753 178.923862 178.578385 178.264334 178.164441 D18 -64.211781 -64.465291 -64.795911 -65.110387 -65.237005 D19 -161.756543 -162.372903 -162.492095 -162.505434 -162.408543 D20 -34.886922 -35.380946 -35.430482 -35.375117 -35.215812 D21 81.661270 80.982842 80.847790 80.836521 80.944603 D22 34.498751 33.378191 32.772014 32.292889 31.933630 D23 161.368372 160.370148 159.833626 159.423206 159.126360 D24 -82.083436 -83.266064 -83.888101 -84.365155 -84.713224 D25 -63.559851 -64.455850 -64.831672 -65.090406 -65.217760 D26 63.309770 62.536108 62.229941 62.039911 61.974970 D27 179.857962 178.899896 178.508213 178.251550 178.135386 46 47 48 49 50 Eigenvalues -- -0.021345 -0.020792 -0.020265 -0.019778 -0.019311 R1 1.474342 1.473908 1.473090 1.472209 1.471627 R2 1.474247 1.473813 1.473396 1.472524 1.471898 R3 1.474574 1.474151 1.473511 1.472448 1.471891 R4 3.148000 3.176000 3.204000 3.232000 3.260000 R5 1.090743 1.090751 1.090322 1.090093 1.090043 R6 1.090919 1.090944 1.091647 1.092462 1.092818 R7 1.106279 1.106366 1.106378 1.106003 1.105889 R8 1.090924 1.090968 1.091786 1.092618 1.092982 R9 1.106315 1.106402 1.106166 1.105541 1.105446 R10 1.090668 1.090670 1.090264 1.090065 1.089995 R11 1.090646 1.090647 1.090366 1.090267 1.090193 R12 1.090976 1.091008 1.091744 1.092289 1.092667 R13 1.106360 1.106454 1.106207 1.106082 1.105891 A1 119.554178 119.589228 119.624710 119.653345 119.685107 A2 119.473519 119.501271 119.567120 119.685616 119.719045 A3 94.102828 93.948490 93.516776 93.235637 93.113146 A4 119.501310 119.530852 119.566123 119.577621 119.622994 A5 94.063758 93.929962 93.571705 93.388740 93.225263 A6 93.940421 93.840882 94.033148 93.760470 93.500749 A7 112.766404 112.784671 113.230266 113.426944 113.514117 A8 112.608438 112.613971 112.086452 111.542236 111.355792 A9 105.229887 105.207773 105.314420 105.527366 105.602878 A10 111.591221 111.626366 111.593221 111.580891 111.581788 A11 107.157107 107.143927 107.738162 108.235828 108.399855 A12 106.950040 106.918062 106.334404 106.007136 105.867146 A13 112.555099 112.554513 112.024446 111.424916 111.211444 A14 105.230419 105.211303 105.376674 105.655983 105.747936 A15 112.820600 112.841837 113.256748 113.427600 113.502066 A16 106.895060 106.857273 106.326290 105.987976 105.858221 A17 111.582156 111.616240 111.508740 111.480066 111.478558 A18 107.220534 107.214862 107.818603 108.366413 108.549223 A19 112.795485 112.818614 113.224857 113.374962 113.456619 A20 112.516545 112.519185 112.028134 111.691414 111.472445 A21 105.285741 105.262722 105.317550 105.419581 105.539303 A22 111.545088 111.581412 111.579534 111.619350 111.597113 A23 107.245084 107.238357 107.717523 108.093967 108.301584 A24 106.929457 106.888401 106.440307 106.111234 105.952146 D1 -161.842545 -161.723995 -166.767626 -170.185329 -171.253438 D2 -34.465394 -34.278382 -39.440063 -43.171244 -44.323240 D3 81.681677 81.820036 75.761840 71.497820 70.132410 D4 32.058547 31.736970 26.014760 21.762650 20.070654 D5 159.435697 159.182584 153.342322 148.776734 147.000853 D6 -84.417232 -84.718998 -91.455775 -96.554201 -98.543498 D7 -64.814904 -64.935957 -70.639735 -74.428220 -75.752596 D8 62.562246 62.509656 56.687828 52.585864 51.177603 D9 178.709317 178.608074 171.889730 167.254929 165.633252 D10 159.065495 158.769619 151.947096 147.130142 145.400656 D11 -84.879901 -85.232606 -92.855342 -98.208449 -100.143690 D12 31.700196 31.340012 24.765889 20.351110 18.741051 D13 -34.839487 -34.695356 -40.835161 -44.804845 -45.912483 D14 81.215117 81.302419 74.362401 69.856564 68.543171 D15 -162.204786 -162.124963 -168.016368 -171.583877 -172.572088 D16 62.015265 61.970871 55.850978 51.461605 49.964659 D17 178.069869 177.968646 171.048539 166.123014 164.420313 D18 -65.350034 -65.458736 -71.330229 -75.317428 -76.694946 D19 -162.294396 -162.220362 -167.007222 -169.513472 -170.781647 D20 -35.033735 -34.888142 -39.752419 -42.364074 -43.779716 D21 81.075393 81.159547 75.548156 72.439852 70.797226 D22 31.599287 31.232682 25.767617 22.425402 20.535366 D23 158.859947 158.564902 153.022420 149.574799 147.537297 D24 -85.030924 -85.387410 -91.677005 -95.621274 -97.885761 D25 -65.326872 -65.485109 -70.651527 -73.625847 -75.182333 D26 61.933788 61.847111 56.603276 53.523551 51.819598 D27 178.042917 177.894799 171.903851 168.327477 166.396540 51 Eigenvalues -- -0.018870 R1 1.471122 R2 1.471311 R3 1.471276 R4 3.288000 R5 1.090007 R6 1.093255 R7 1.105676 R8 1.093347 R9 1.105343 R10 1.089952 R11 1.090128 R12 1.093071 R13 1.105677 A1 119.703884 A2 119.757619 A3 93.041726 A4 119.672738 A5 93.090961 A6 93.147699 A7 113.593182 A8 111.128786 A9 105.735730 A10 111.556023 A11 108.579972 A12 105.735672 A13 111.007098 A14 105.847307 A15 113.567638 A16 105.742287 A17 111.468786 A18 108.718947 A19 113.533363 A20 111.237179 A21 105.666844 A22 111.561044 A23 108.512390 A24 105.819255 D1 -172.351594 D2 -45.582001 D3 68.682612 D4 18.332389 D5 145.101982 D6 -100.633404 D7 -77.045280 D8 49.724312 D9 163.988926 D10 143.812301 D11 -101.912818 D12 17.282632 D13 -46.862546 D14 67.412335 D15 -173.392215 D16 48.534462 D17 162.809343 D18 -77.995207 D19 -171.893222 D20 -45.074818 D21 69.302505 D22 18.787412 D23 145.605816 D24 -100.016862 D25 -76.576768 D26 50.241637 D27 164.618959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206191 -0.370702 0.127557 2 6 0 -0.025095 -0.073457 1.556910 3 1 0 0.983951 -0.270437 1.919043 4 1 0 -0.344045 0.945704 1.790974 5 1 0 -0.727713 -0.738068 2.092763 6 6 0 -1.462274 0.002885 -0.541356 7 1 0 -1.277531 0.328123 -1.568730 8 1 0 -2.049711 -0.929861 -0.623121 9 1 0 -2.048031 0.737933 0.010541 10 6 0 0.757093 -1.240701 -0.565146 11 1 0 0.609219 -1.281179 -1.644439 12 1 0 1.786027 -0.973861 -0.310400 13 1 0 0.596827 -2.253131 -0.150631 14 17 0 1.323773 2.381684 -0.818236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471122 0.000000 3 H 2.153117 1.090007 0.000000 4 H 2.125767 1.093255 1.805263 0.000000 5 H 2.066151 1.105676 1.782877 1.753102 0.000000 6 C 1.471311 2.544411 3.480271 2.753018 2.833227 7 H 2.124503 3.391089 4.199659 3.541245 3.852999 8 H 2.067545 3.095970 4.012549 3.500700 3.026631 9 H 2.152937 2.672430 3.721842 2.473192 2.873581 10 C 1.471276 2.545073 2.676579 3.397673 3.085737 11 H 2.152634 3.479883 3.722960 4.203545 4.006125 12 H 2.127096 2.752769 2.471547 3.554956 3.485639 13 H 2.065372 2.837861 2.892142 3.858447 3.013741 14 Cl 3.288000 3.672667 3.826476 3.413449 4.734487 6 7 8 9 10 6 C 0.000000 7 H 1.093347 0.000000 8 H 1.105343 1.752986 0.000000 9 H 1.089952 1.804359 1.784115 0.000000 10 C 2.544143 2.758275 2.824559 3.480679 0.000000 11 H 2.675200 2.481010 2.869918 3.725151 1.090128 12 H 3.399828 3.558643 3.848716 4.211085 1.093071 13 H 3.079313 3.491001 2.996407 3.995961 1.105677 14 Cl 3.673882 3.398108 4.731258 3.841595 3.675168 11 12 13 14 11 H 0.000000 12 H 1.805265 0.000000 13 H 1.782220 1.753926 0.000000 14 Cl 3.822273 3.425092 4.738740 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): 4.4516950 1.6494923 1.6491659 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -101.44008 -10.33482 -10.22218 -10.22213 -10.22200 Alpha occ. eigenvalues -- -9.35226 -7.11114 -7.10972 -7.10972 -0.87965 Alpha occ. eigenvalues -- -0.74720 -0.74700 -0.69039 -0.57955 -0.49601 Alpha occ. eigenvalues -- -0.49591 -0.49236 -0.42807 -0.42791 -0.41230 Alpha occ. eigenvalues -- -0.40303 -0.40286 -0.23896 -0.23612 -0.23610 Alpha virt. eigenvalues -- -0.13398 0.06950 0.12032 0.12070 0.13469 Alpha virt. eigenvalues -- 0.13501 0.14092 0.15186 0.15277 0.17989 Alpha virt. eigenvalues -- 0.20207 0.26383 0.26492 0.37241 0.45488 Alpha virt. eigenvalues -- 0.46599 0.46629 0.47481 0.47516 0.50208 Alpha virt. eigenvalues -- 0.59813 0.59914 0.63992 0.67501 0.67638 Alpha virt. eigenvalues -- 0.68003 0.72964 0.73150 0.77826 0.83905 Alpha virt. eigenvalues -- 0.84057 0.85008 0.86315 0.89141 0.90868 Alpha virt. eigenvalues -- 0.91628 0.91703 0.94884 0.94920 0.97166 Alpha virt. eigenvalues -- 0.97169 0.97752 0.97804 0.99043 1.18799 Alpha virt. eigenvalues -- 1.32608 1.32811 1.38117 1.38365 1.69194 Alpha virt. eigenvalues -- 1.78189 1.78259 1.85092 1.97222 1.98617 Alpha virt. eigenvalues -- 1.98787 2.09598 2.09948 2.20039 2.21684 Alpha virt. eigenvalues -- 2.24596 2.24804 2.38605 2.38708 2.50764 Alpha virt. eigenvalues -- 2.72155 2.72214 4.04990 4.22926 4.22981 Alpha virt. eigenvalues -- 4.30910 4.41340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.654878 0.398359 -0.029381 -0.019850 -0.021265 0.397165 2 C 0.398359 5.167483 0.375118 0.360488 0.339061 -0.057621 3 H -0.029381 0.375118 0.475095 -0.021444 -0.020021 0.004377 4 H -0.019850 0.360488 -0.021444 0.456231 -0.016242 -0.004864 5 H -0.021265 0.339061 -0.020021 -0.016242 0.473079 -0.002053 6 C 0.397165 -0.057621 0.004377 -0.004864 -0.002053 5.169091 7 H -0.019582 0.003564 -0.000157 -0.000214 0.000094 0.359803 8 H -0.021400 -0.000030 -0.000116 0.000363 -0.000372 0.339563 9 H -0.029528 -0.004460 0.000047 0.002687 0.000620 0.375353 10 C 0.397589 -0.057894 -0.004463 0.003608 -0.000158 -0.057959 11 H -0.029472 0.004351 0.000041 -0.000156 -0.000112 -0.004376 12 H -0.019996 -0.004874 0.002724 -0.000202 0.000368 0.003634 13 H -0.021047 -0.001970 0.000603 0.000086 -0.000365 -0.000297 14 Cl 0.032489 -0.004294 -0.000202 0.001474 0.000595 -0.004535 7 8 9 10 11 12 1 C -0.019582 -0.021400 -0.029528 0.397589 -0.029472 -0.019996 2 C 0.003564 -0.000030 -0.004460 -0.057894 0.004351 -0.004874 3 H -0.000157 -0.000116 0.000047 -0.004463 0.000041 0.002724 4 H -0.000214 0.000363 0.002687 0.003608 -0.000156 -0.000202 5 H 0.000094 -0.000372 0.000620 -0.000158 -0.000112 0.000368 6 C 0.359803 0.339563 0.375353 -0.057959 -0.004376 0.003634 7 H 0.455609 -0.016114 -0.021388 -0.004804 0.002591 -0.000215 8 H -0.016114 0.473251 -0.020123 -0.002146 0.000645 0.000091 9 H -0.021388 -0.020123 0.475401 0.004376 0.000044 -0.000153 10 C -0.004804 -0.002146 0.004376 5.168482 0.375149 0.360880 11 H 0.002591 0.000645 0.000044 0.375149 0.474607 -0.021494 12 H -0.000215 0.000091 -0.000153 0.360880 -0.021494 0.456758 13 H 0.000378 -0.000345 -0.000118 0.338829 -0.019881 -0.016326 14 Cl 0.001633 0.000594 -0.000199 -0.004214 -0.000202 0.001393 13 14 1 C -0.021047 0.032489 2 C -0.001970 -0.004294 3 H 0.000603 -0.000202 4 H 0.000086 0.001474 5 H -0.000365 0.000595 6 C -0.000297 -0.004535 7 H 0.000378 0.001633 8 H -0.000345 0.000594 9 H -0.000118 -0.000199 10 C 0.338829 -0.004214 11 H -0.019881 -0.000202 12 H -0.016326 0.001393 13 H 0.473062 0.000590 14 Cl 0.000590 17.861527 Mulliken charges: 1 1 C 0.331040 2 C -0.517281 3 H 0.217777 4 H 0.238037 5 H 0.246770 6 C -0.517281 7 H 0.238803 8 H 0.246139 9 H 0.217441 10 C -0.517273 11 H 0.218266 12 H 0.237412 13 H 0.246801 14 Cl -0.886649 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.331040 2 C 0.185303 6 C 0.185101 10 C 0.185206 14 Cl -0.886649 Electronic spatial extent (au): = 910.3291 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.8360 Y= -12.2933 Z= 4.2147 Tot= 14.6840 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.5445 YY= -59.9443 ZZ= -37.6645 XY= -14.0379 XZ= 4.8317 YZ= 8.6826 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1732 YY= -13.2265 ZZ= 9.0533 XY= -14.0379 XZ= 4.8317 YZ= 8.6826 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.7601 YYY= -137.5655 ZZZ= 31.5351 XYY= -45.4386 XXY= -44.9414 XXZ= 14.1610 XZZ= -19.5669 YZZ= -33.0990 YYZ= 28.3590 XYZ= 10.8895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.1405 YYYY= -767.4813 ZZZZ= -244.8408 XXXY= -145.5785 XXXZ= 52.9066 YYYX= -196.7216 YYYZ= 121.8925 ZZZX= 44.6586 ZZZY= 80.5646 XXYY= -201.7891 XXZZ= -102.2012 YYZZ= -164.3079 XXYZ= 39.7647 YYXZ= 37.0836 ZZXY= -49.7508 N-N= 2.079534615031D+02 E-N=-1.874322171088D+03 KE= 6.147781328025D+02 B after Tr= -0.207464 -0.373658 0.128331 Rot= 0.999994 0.000995 0.003263 -0.000367 Ang= 0.39 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=1.47112195 B2=1.09000741 B3=1.09325462 B4=1.10567552 B5=1.47131107 B6=1.09334679 B7=1.10534304 B8=1.08995237 B9=1.4712756 B10=1.09012762 B11=1.09307115 B12=1.10567716 B13=3.288 A1=113.59318181 A2=111.12878611 A3=105.7357297 A4=119.70388402 A5=111.00709754 A6=105.84730723 A7=113.56763759 A8=119.75761926 A9=113.53336309 A10=111.23717893 A11=105.666844 A12=93.04172588 D1=126.76959279 D2=-118.96579364 D3=-172.35159395 D4=143.81230114 D5=-101.91281784 D6=17.28263244 D7=18.33238917 D8=-171.89322187 D9=-45.07481782 D10=69.30250468 D11=-77.04528045 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Scan\RB3LYP\6-31G(d)\C4H9Cl1\BESSELMAN\17-Oct-202 0\0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY SCRF=(PCM,Solvent= Water) Geom=Connectivity\\C4H9Cl tert-butyl chloride scan in H2O\\0,1\ C,-0.2061908482,-0.3707019688,0.1275569385\C,-0.0250951685,-0.07345720 37,1.5569098369\H,0.9839514239,-0.2704368572,1.9190426235\H,-0.3440451 93,0.9457044181,1.790974203\H,-0.7277126135,-0.7380684142,2.0927633888 \C,-1.4622739016,0.0028851085,-0.5413558501\H,-1.2775309425,0.32812264 21,-1.5687300658\H,-2.0497113808,-0.9298607824,-0.6231209977\H,-2.0480 310979,0.7379325533,0.0105408081\C,0.7570927884,-1.2407011833,-0.56514 63783\H,0.609219106,-1.2811791785,-1.6444392677\H,1.7860267314,-0.9738 605898,-0.3104002923\H,0.5968266085,-2.2531306142,-0.1506305406\Cl,1.3 237734138,2.3816841723,-0.8182357911\\Version=ES64L-G16RevC.01\HF=-618 .0632609,-618.063125,-618.0627476,-618.0621664,-618.0614184,-618.06053 46,-618.0595411,-618.0584609,-618.0573137,-618.0561166,-618.0548839,-6 18.0536275,-618.052357,-618.0510808,-618.0498058,-618.0485379,-618.047 2822,-618.0460428,-618.0448228,-618.0436244,-618.0424495,-618.0412992, -618.0401748,-618.0390771,-618.0380068,-618.0369638,-618.0359481,-618. 0349595,-618.0339978,-618.0330629,-618.032155,-618.0312739,-618.030418 8,-618.0295883,-618.0287807,-618.0279953,-618.0272318,-618.02649,-618. 02577,-618.025072,-618.0243965,-618.0237441,-618.0231132,-618.0225036, -618.0219146,-618.0213448,-618.0207923,-618.0202648,-618.019778,-618.0 193111,-618.0188696\RMSD=1.758e-09,4.952e-09,3.826e-09,3.028e-09,2.722 e-09,2.461e-09,2.863e-09,2.851e-09,3.307e-09,3.879e-09,4.397e-09,4.832 e-09,5.189e-09,5.474e-09,5.694e-09,5.856e-09,5.972e-09,6.053e-09,6.112 e-09,6.152e-09,6.174e-09,6.172e-09,6.144e-09,6.088e-09,6.024e-09,5.947 e-09,5.847e-09,5.726e-09,5.592e-09,5.434e-09,5.283e-09,5.174e-09,5.078 e-09,4.992e-09,4.864e-09,4.691e-09,4.424e-09,4.008e-09,3.537e-09,4.471 e-09,4.077e-09,9.893e-09,9.199e-09,2.991e-09,4.287e-09,3.651e-09,3.560 e-09,3.482e-09,3.101e-09,5.334e-09,9.073e-09\PG=C01 [X(C4H9Cl1)]\\@ The archive entry for this job was punched. Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 4 hours 54 minutes 20.8 seconds. Elapsed time: 0 days 0 hours 25 minutes 25.6 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Sat Oct 17 09:46:07 2020.