Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623033/Gau-2275.inp" -scrdir="/scratch/webmo-13362/623033/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2276. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 3-Jul-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C5H8Cl2 cichlorocarbene cis-2-butene adduct ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 C 2 B8 1 A7 3 D6 0 Cl 9 B9 2 A8 1 D7 0 Cl 9 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.52353 B2 1.57467 B3 1.52353 B4 1.11578 B5 1.11277 B6 1.11216 B7 1.09414 B8 1.60382 B9 1.8 B10 1.8 B11 1.09414 B12 1.11578 B13 1.11216 B14 1.11277 A1 118.83824 A2 118.83824 A3 109.31881 A4 109.30707 A5 115.15576 A6 115.87464 A7 120.18985 A8 119.54396 A9 122.97083 A10 112.10311 A11 109.31881 A12 115.15576 A13 109.30707 D1 0. D2 77.95326 D3 -163.94156 D4 -43.23398 D5 138.11372 D6 -70.85192 D7 -143.15296 D8 -3.21781 D9 139.58097 D10 -77.95326 D11 43.23398 D12 163.94156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5235 estimate D2E/DX2 ! ! R2 R(1,13) 1.1158 estimate D2E/DX2 ! ! R3 R(1,14) 1.1122 estimate D2E/DX2 ! ! R4 R(1,15) 1.1128 estimate D2E/DX2 ! ! R5 R(2,3) 1.5747 estimate D2E/DX2 ! ! R6 R(2,9) 1.6038 estimate D2E/DX2 ! ! R7 R(2,12) 1.0941 estimate D2E/DX2 ! ! R8 R(3,4) 1.5235 estimate D2E/DX2 ! ! R9 R(3,8) 1.0941 estimate D2E/DX2 ! ! R10 R(3,9) 1.6038 estimate D2E/DX2 ! ! R11 R(4,5) 1.1158 estimate D2E/DX2 ! ! R12 R(4,6) 1.1128 estimate D2E/DX2 ! ! R13 R(4,7) 1.1122 estimate D2E/DX2 ! ! R14 R(9,10) 1.8 estimate D2E/DX2 ! ! R15 R(9,11) 1.8 estimate D2E/DX2 ! ! A1 A(2,1,13) 109.3188 estimate D2E/DX2 ! ! A2 A(2,1,14) 115.1558 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.3071 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.5599 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.0702 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.1985 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8382 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.1899 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.1031 estimate D2E/DX2 ! ! A10 A(3,2,12) 115.8746 estimate D2E/DX2 ! ! A11 A(9,2,12) 120.0852 estimate D2E/DX2 ! ! A12 A(2,3,4) 118.8382 estimate D2E/DX2 ! ! A13 A(2,3,8) 115.8746 estimate D2E/DX2 ! ! A14 A(4,3,8) 112.1031 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.1899 estimate D2E/DX2 ! ! A16 A(8,3,9) 120.0852 estimate D2E/DX2 ! ! A17 A(3,4,5) 109.3188 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.3071 estimate D2E/DX2 ! ! A19 A(3,4,7) 115.1558 estimate D2E/DX2 ! ! A20 A(5,4,6) 108.0702 estimate D2E/DX2 ! ! A21 A(5,4,7) 107.5599 estimate D2E/DX2 ! ! A22 A(6,4,7) 107.1985 estimate D2E/DX2 ! ! A23 A(2,9,10) 119.544 estimate D2E/DX2 ! ! A24 A(2,9,11) 122.9708 estimate D2E/DX2 ! ! A25 A(3,9,10) 119.544 estimate D2E/DX2 ! ! A26 A(3,9,11) 122.9708 estimate D2E/DX2 ! ! A27 A(10,9,11) 106.8719 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -77.9533 estimate D2E/DX2 ! ! D2 D(13,1,2,9) -148.8052 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 61.6277 estimate D2E/DX2 ! ! D4 D(14,1,2,3) 43.234 estimate D2E/DX2 ! ! D5 D(14,1,2,9) -27.6179 estimate D2E/DX2 ! ! D6 D(14,1,2,12) -177.185 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 163.9416 estimate D2E/DX2 ! ! D8 D(15,1,2,9) 93.0896 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -56.4775 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 138.1137 estimate D2E/DX2 ! ! D12 D(12,2,3,4) -138.1137 estimate D2E/DX2 ! ! D13 D(12,2,3,8) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,9,10) -143.153 estimate D2E/DX2 ! ! D15 D(1,2,9,11) -3.2178 estimate D2E/DX2 ! ! D16 D(12,2,9,10) 4.0019 estimate D2E/DX2 ! ! D17 D(12,2,9,11) 143.937 estimate D2E/DX2 ! ! D18 D(2,3,4,5) 77.9533 estimate D2E/DX2 ! ! D19 D(2,3,4,6) -163.9416 estimate D2E/DX2 ! ! D20 D(2,3,4,7) -43.234 estimate D2E/DX2 ! ! D21 D(8,3,4,5) -61.6277 estimate D2E/DX2 ! ! D22 D(8,3,4,6) 56.4775 estimate D2E/DX2 ! ! D23 D(8,3,4,7) 177.185 estimate D2E/DX2 ! ! D24 D(9,3,4,5) 148.8052 estimate D2E/DX2 ! ! D25 D(9,3,4,6) -93.0896 estimate D2E/DX2 ! ! D26 D(9,3,4,7) 27.6179 estimate D2E/DX2 ! ! D27 D(4,3,9,10) 143.153 estimate D2E/DX2 ! ! D28 D(4,3,9,11) 3.2178 estimate D2E/DX2 ! ! D29 D(8,3,9,10) -4.0019 estimate D2E/DX2 ! ! D30 D(8,3,9,11) -143.937 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 82 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 1.523526 3 6 0 1.379387 0.000000 2.283050 4 6 0 2.666831 0.000000 1.468422 5 1 0 2.861252 1.029763 1.085343 6 1 0 3.517358 -0.290500 2.124522 7 1 0 2.674168 -0.689551 0.595864 8 1 0 1.444153 0.657275 3.155368 9 6 0 0.454716 -1.309587 2.330034 10 17 0 -0.387462 -1.747048 3.859532 11 17 0 0.901066 -2.853498 1.519410 12 1 0 -0.771776 0.657275 1.935223 13 1 0 0.219761 1.029763 -0.369126 14 1 0 0.733425 -0.689551 -0.472756 15 1 0 -1.009209 -0.290500 -0.367916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523526 0.000000 3 C 2.667400 1.574669 0.000000 4 C 3.044380 2.667400 1.523526 0.000000 5 H 3.228799 3.072325 2.165834 1.115778 0.000000 6 H 4.119441 3.580139 2.163434 1.112769 1.803736 7 H 2.825192 2.913282 2.235741 1.112157 1.797396 8 H 3.531846 2.276070 1.094141 2.184660 2.536123 9 C 2.711244 1.603821 1.603821 2.711244 3.579557 10 Cl 4.254209 2.942657 2.942657 4.254209 5.095189 11 Cl 3.356036 2.992388 2.992388 3.356036 4.371551 12 H 2.184660 1.094141 2.276070 3.531846 3.749659 13 H 1.115778 2.165834 3.072325 3.228799 3.015453 14 H 1.112157 2.235741 2.913282 2.825192 3.148231 15 H 1.112769 2.163434 3.580139 4.119441 4.339991 6 7 8 9 10 6 H 0.000000 7 H 1.790812 0.000000 8 H 2.501820 3.142919 0.000000 9 C 3.234277 2.884052 2.351320 0.000000 10 Cl 4.514357 4.598196 3.103455 1.800000 0.000000 11 Cl 3.712156 2.946098 3.911116 1.800000 2.891488 12 H 4.396679 3.934763 2.529643 2.351320 3.103455 13 H 4.339991 3.148231 3.749659 3.579557 5.095189 14 H 3.828234 2.215497 3.934763 2.884052 4.598196 15 H 5.167403 3.828234 4.396679 3.234277 4.514357 11 12 13 14 15 11 Cl 0.000000 12 H 3.911116 0.000000 13 H 4.371551 2.536123 0.000000 14 H 2.946098 3.142919 1.797396 0.000000 15 H 3.712156 2.501820 1.803736 1.790812 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.175734 -1.457019 1.522190 2 6 0 -1.175734 -0.122434 0.787335 3 6 0 -1.175734 -0.122434 -0.787335 4 6 0 -1.175734 -1.457019 -1.522190 5 1 0 -2.205496 -1.886368 -1.507726 6 1 0 -0.885234 -1.292528 -2.583702 7 1 0 -0.486182 -2.224906 -1.107749 8 1 0 -1.833009 0.610465 -1.264822 9 6 0 0.133853 0.364728 -0.000000 10 17 0 0.571314 2.110760 -0.000000 11 17 0 1.677764 -0.560658 0.000000 12 1 0 -1.833009 0.610465 1.264822 13 1 0 -2.205496 -1.886368 1.507726 14 1 0 -0.486182 -2.224906 1.107749 15 1 0 -0.885234 -1.292528 2.583702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0787180 1.3325783 1.1646705 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 440.3677118797 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.78D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.69373719 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.55242-101.54517 -10.31729 -10.22921 -10.22904 Alpha occ. eigenvalues -- -10.19866 -10.19866 -9.46832 -9.46131 -7.23276 Alpha occ. eigenvalues -- -7.22568 -7.22230 -7.22211 -7.21533 -7.21507 Alpha occ. eigenvalues -- -0.90534 -0.82199 -0.81441 -0.73485 -0.69590 Alpha occ. eigenvalues -- -0.57016 -0.56429 -0.50346 -0.45786 -0.43641 Alpha occ. eigenvalues -- -0.42916 -0.39908 -0.39649 -0.39403 -0.37390 Alpha occ. eigenvalues -- -0.36004 -0.34777 -0.31379 -0.29615 -0.28606 Alpha occ. eigenvalues -- -0.26296 Alpha virt. eigenvalues -- -0.00804 0.01655 0.08593 0.09042 0.11158 Alpha virt. eigenvalues -- 0.12677 0.13445 0.15053 0.15926 0.17485 Alpha virt. eigenvalues -- 0.19222 0.19378 0.20972 0.24791 0.29782 Alpha virt. eigenvalues -- 0.33483 0.39047 0.40615 0.42559 0.42803 Alpha virt. eigenvalues -- 0.44632 0.46946 0.48605 0.51035 0.52652 Alpha virt. eigenvalues -- 0.54405 0.54515 0.56602 0.58865 0.63983 Alpha virt. eigenvalues -- 0.65679 0.65875 0.67845 0.69479 0.71948 Alpha virt. eigenvalues -- 0.76073 0.81641 0.82510 0.84634 0.85769 Alpha virt. eigenvalues -- 0.86407 0.86766 0.86783 0.87711 0.88217 Alpha virt. eigenvalues -- 0.89980 0.90507 0.92322 0.93212 0.94486 Alpha virt. eigenvalues -- 0.98731 1.03816 1.04989 1.05666 1.06047 Alpha virt. eigenvalues -- 1.10345 1.12290 1.28463 1.30343 1.37324 Alpha virt. eigenvalues -- 1.52221 1.58634 1.60815 1.66087 1.68609 Alpha virt. eigenvalues -- 1.73834 1.80731 1.80773 1.91594 1.95714 Alpha virt. eigenvalues -- 1.99105 1.99629 2.03918 2.10611 2.15108 Alpha virt. eigenvalues -- 2.22943 2.23842 2.27802 2.31660 2.32919 Alpha virt. eigenvalues -- 2.38212 2.55404 2.56426 2.60270 2.67871 Alpha virt. eigenvalues -- 2.70791 3.94630 4.17971 4.24303 4.28466 Alpha virt. eigenvalues -- 4.33565 4.43414 4.51665 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.064428 0.372523 -0.033233 -0.009455 0.001234 0.000163 2 C 0.372523 5.104143 0.266895 -0.033233 -0.005387 0.004531 3 C -0.033233 0.266895 5.104143 0.372523 -0.032361 -0.033058 4 C -0.009455 -0.033233 0.372523 5.064428 0.366163 0.371606 5 H 0.001234 -0.005387 -0.032361 0.366163 0.574114 -0.030039 6 H 0.000163 0.004531 -0.033058 0.371606 -0.030039 0.559350 7 H 0.000783 -0.003456 -0.027760 0.375554 -0.029478 -0.028256 8 H 0.002577 -0.025147 0.372227 -0.037270 -0.001766 -0.002898 9 C -0.023724 0.205350 0.205350 -0.023724 0.004564 -0.003109 10 Cl 0.001950 -0.037119 -0.037119 0.001950 -0.000088 0.000118 11 Cl -0.002817 -0.037678 -0.037678 -0.002817 0.000022 0.001084 12 H -0.037270 0.372227 -0.025147 0.002577 0.000163 -0.000082 13 H 0.366163 -0.032361 -0.005387 0.001234 0.000232 -0.000039 14 H 0.375554 -0.027760 -0.003456 0.000783 0.000234 -0.000040 15 H 0.371606 -0.033058 0.004531 0.000163 -0.000039 -0.000002 7 8 9 10 11 12 1 C 0.000783 0.002577 -0.023724 0.001950 -0.002817 -0.037270 2 C -0.003456 -0.025147 0.205350 -0.037119 -0.037678 0.372227 3 C -0.027760 0.372227 0.205350 -0.037119 -0.037678 -0.025147 4 C 0.375554 -0.037270 -0.023724 0.001950 -0.002817 0.002577 5 H -0.029478 -0.001766 0.004564 -0.000088 0.000022 0.000163 6 H -0.028256 -0.002898 -0.003109 0.000118 0.001084 -0.000082 7 H 0.540960 0.003867 -0.004733 0.000054 0.003759 -0.000072 8 H 0.003867 0.540832 -0.018404 -0.001182 0.001141 -0.005898 9 C -0.004733 -0.018404 5.438591 0.221637 0.229697 -0.018404 10 Cl 0.000054 -0.001182 0.221637 16.940867 -0.076853 -0.001182 11 Cl 0.003759 0.001141 0.229697 -0.076853 16.913469 0.001141 12 H -0.000072 -0.005898 -0.018404 -0.001182 0.001141 0.540832 13 H 0.000234 0.000163 0.004564 -0.000088 0.000022 -0.001766 14 H 0.002513 -0.000072 -0.004733 0.000054 0.003759 0.003867 15 H -0.000040 -0.000082 -0.003109 0.000118 0.001084 -0.002898 13 14 15 1 C 0.366163 0.375554 0.371606 2 C -0.032361 -0.027760 -0.033058 3 C -0.005387 -0.003456 0.004531 4 C 0.001234 0.000783 0.000163 5 H 0.000232 0.000234 -0.000039 6 H -0.000039 -0.000040 -0.000002 7 H 0.000234 0.002513 -0.000040 8 H 0.000163 -0.000072 -0.000082 9 C 0.004564 -0.004733 -0.003109 10 Cl -0.000088 0.000054 0.000118 11 Cl 0.000022 0.003759 0.001084 12 H -0.001766 0.003867 -0.002898 13 H 0.574114 -0.029478 -0.030039 14 H -0.029478 0.540960 -0.028256 15 H -0.030039 -0.028256 0.559350 Mulliken charges: 1 1 C -0.450483 2 C -0.090471 3 C -0.090471 4 C -0.450483 5 H 0.152431 6 H 0.160672 7 H 0.166073 8 H 0.171911 9 C -0.209814 10 Cl -0.013118 11 Cl 0.002667 12 H 0.171911 13 H 0.152431 14 H 0.166073 15 H 0.160672 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028693 2 C 0.081440 3 C 0.081440 4 C 0.028693 9 C -0.209814 10 Cl -0.013118 11 Cl 0.002667 Electronic spatial extent (au): = 1170.1113 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5697 Y= -1.4658 Z= 0.0000 Tot= 2.9584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3816 YY= -57.5590 ZZ= -55.4355 XY= -0.3260 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7438 YY= -1.4336 ZZ= 0.6899 XY= -0.3260 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3911 YYY= 2.4227 ZZZ= -0.0000 XYY= 2.2679 XXY= 0.7895 XXZ= -0.0000 XZZ= -1.0543 YZZ= 0.6163 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -524.6081 YYYY= -634.8904 ZZZZ= -334.0036 XXXY= -97.0966 XXXZ= -0.0000 YYYX= -87.7035 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -192.8115 XXZZ= -145.9336 YYZZ= -169.0774 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -31.7833 N-N= 4.403677118797D+02 E-N=-3.518965855242D+03 KE= 1.110406378121D+03 Symmetry A' KE= 9.406263179005D+02 Symmetry A" KE= 1.697800602204D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005886779 0.000402729 -0.008765566 2 6 0.034080080 -0.026164911 0.010250805 3 6 -0.026884956 -0.026164910 -0.023318019 4 6 0.010554932 0.000402729 0.000287638 5 1 -0.000949112 -0.010597131 0.004373276 6 1 -0.006585629 0.003474937 -0.007241632 7 1 -0.003002763 0.007016149 0.011537982 8 1 -0.005053728 -0.010779378 0.002799429 9 6 0.001296378 0.048501313 -0.002354378 10 17 0.001588692 0.010411797 -0.002885257 11 17 0.002198105 0.014382099 -0.003992025 12 1 0.000336587 -0.010779378 0.005767467 13 1 -0.003188115 -0.010597131 0.003140427 14 1 -0.008144510 0.007016149 0.008706812 15 1 0.009640817 0.003474937 0.001693042 ------------------------------------------------------------------- Cartesian Forces: Max 0.048501313 RMS 0.013328618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042010383 RMS 0.009162607 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00455 0.00455 0.01624 0.01836 0.02460 Eigenvalues --- 0.03991 0.04070 0.04120 0.05207 0.05207 Eigenvalues --- 0.05834 0.05834 0.08626 0.10231 0.14174 Eigenvalues --- 0.15676 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16889 0.23211 0.23414 Eigenvalues --- 0.23832 0.25101 0.26117 0.26117 0.30029 Eigenvalues --- 0.30029 0.31996 0.31996 0.32309 0.32309 Eigenvalues --- 0.32373 0.32373 0.34338 0.34338 RFO step: Lambda=-2.51472209D-02 EMin= 4.54744402D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.989 Iteration 1 RMS(Cart)= 0.06843403 RMS(Int)= 0.00155248 Iteration 2 RMS(Cart)= 0.00184979 RMS(Int)= 0.00064638 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00064638 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064638 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87905 -0.00477 0.00000 -0.01452 -0.01452 2.86453 R2 2.10851 -0.01145 0.00000 -0.03281 -0.03281 2.07570 R3 2.10167 -0.01342 0.00000 -0.03806 -0.03806 2.06361 R4 2.10283 -0.01021 0.00000 -0.02901 -0.02901 2.07382 R5 2.97569 -0.01218 0.00000 -0.04604 -0.04699 2.92871 R6 3.03078 -0.04201 0.00000 -0.15779 -0.15731 2.87347 R7 2.06763 -0.00454 0.00000 -0.01219 -0.01219 2.05543 R8 2.87905 -0.00477 0.00000 -0.01452 -0.01452 2.86453 R9 2.06763 -0.00454 0.00000 -0.01219 -0.01219 2.05543 R10 3.03078 -0.04201 0.00000 -0.15779 -0.15731 2.87347 R11 2.10851 -0.01145 0.00000 -0.03281 -0.03281 2.07570 R12 2.10283 -0.01021 0.00000 -0.02901 -0.02901 2.07382 R13 2.10167 -0.01342 0.00000 -0.03806 -0.03806 2.06361 R14 3.40151 -0.00573 0.00000 -0.01978 -0.01978 3.38172 R15 3.40151 -0.00999 0.00000 -0.03453 -0.03453 3.36698 A1 1.90797 0.00160 0.00000 0.00914 0.00908 1.91705 A2 2.00985 -0.00560 0.00000 -0.03122 -0.03114 1.97870 A3 1.90777 0.00332 0.00000 0.01837 0.01837 1.92614 A4 1.87727 0.00179 0.00000 0.00830 0.00832 1.88560 A5 1.88618 -0.00185 0.00000 -0.00708 -0.00723 1.87895 A6 1.87097 0.00079 0.00000 0.00303 0.00315 1.87412 A7 2.07412 0.00563 0.00000 0.03870 0.03828 2.11240 A8 2.09771 0.01007 0.00000 0.02138 0.02177 2.11947 A9 1.95657 0.00064 0.00000 0.02118 0.01904 1.97560 A10 2.02239 -0.00212 0.00000 0.00351 0.00139 2.02378 A11 2.09588 -0.01085 0.00000 -0.07505 -0.07462 2.02126 A12 2.07412 0.00563 0.00000 0.03870 0.03828 2.11240 A13 2.02239 -0.00212 0.00000 0.00351 0.00139 2.02378 A14 1.95657 0.00064 0.00000 0.02118 0.01904 1.97560 A15 2.09771 0.01007 0.00000 0.02138 0.02177 2.11947 A16 2.09588 -0.01085 0.00000 -0.07505 -0.07462 2.02126 A17 1.90797 0.00160 0.00000 0.00914 0.00908 1.91705 A18 1.90777 0.00332 0.00000 0.01837 0.01837 1.92614 A19 2.00985 -0.00560 0.00000 -0.03122 -0.03114 1.97870 A20 1.88618 -0.00185 0.00000 -0.00708 -0.00723 1.87895 A21 1.87727 0.00179 0.00000 0.00830 0.00832 1.88560 A22 1.87097 0.00079 0.00000 0.00303 0.00315 1.87412 A23 2.08644 -0.00771 0.00000 -0.02772 -0.02762 2.05882 A24 2.14625 -0.00886 0.00000 -0.04099 -0.04142 2.10482 A25 2.08644 -0.00771 0.00000 -0.02772 -0.02762 2.05882 A26 2.14625 -0.00886 0.00000 -0.04099 -0.04142 2.10482 A27 1.86527 0.01565 0.00000 0.06686 0.06697 1.93223 D1 -1.36054 -0.00125 0.00000 -0.02261 -0.02328 -1.38382 D2 -2.59714 -0.00078 0.00000 -0.02207 -0.02193 -2.61907 D3 1.07561 0.00313 0.00000 0.06074 0.06139 1.13700 D4 0.75458 -0.00158 0.00000 -0.02649 -0.02717 0.72740 D5 -0.48202 -0.00110 0.00000 -0.02595 -0.02582 -0.50785 D6 -3.09246 0.00280 0.00000 0.05686 0.05750 -3.03497 D7 2.86132 -0.00189 0.00000 -0.03013 -0.03091 2.83041 D8 1.62472 -0.00141 0.00000 -0.02959 -0.02956 1.59516 D9 -0.98572 0.00249 0.00000 0.05322 0.05376 -0.93196 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.41054 0.00577 0.00000 0.09396 0.09425 2.50479 D12 -2.41054 -0.00577 0.00000 -0.09396 -0.09425 -2.50479 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.49849 -0.00122 0.00000 0.02447 0.02383 -2.47466 D15 -0.05616 0.00306 0.00000 0.04633 0.04541 -0.01075 D16 0.06985 -0.00129 0.00000 -0.03291 -0.03231 0.03754 D17 2.51218 0.00299 0.00000 -0.01105 -0.01072 2.50145 D18 1.36054 0.00125 0.00000 0.02261 0.02328 1.38382 D19 -2.86132 0.00189 0.00000 0.03013 0.03091 -2.83041 D20 -0.75458 0.00158 0.00000 0.02649 0.02717 -0.72740 D21 -1.07561 -0.00313 0.00000 -0.06074 -0.06139 -1.13700 D22 0.98572 -0.00249 0.00000 -0.05322 -0.05376 0.93196 D23 3.09246 -0.00280 0.00000 -0.05686 -0.05750 3.03497 D24 2.59714 0.00078 0.00000 0.02207 0.02193 2.61907 D25 -1.62472 0.00141 0.00000 0.02959 0.02956 -1.59516 D26 0.48202 0.00110 0.00000 0.02595 0.02582 0.50785 D27 2.49849 0.00122 0.00000 -0.02447 -0.02383 2.47466 D28 0.05616 -0.00306 0.00000 -0.04633 -0.04541 0.01075 D29 -0.06985 0.00129 0.00000 0.03291 0.03231 -0.03754 D30 -2.51218 -0.00299 0.00000 0.01105 0.01072 -2.50145 Item Value Threshold Converged? Maximum Force 0.042010 0.000450 NO RMS Force 0.009163 0.000300 NO Maximum Displacement 0.261273 0.001800 NO RMS Displacement 0.068317 0.001200 NO Predicted change in Energy=-1.440731D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035797 -0.015255 -0.005774 2 6 0 0.022220 -0.008662 1.508946 3 6 0 1.379826 -0.008662 2.256477 4 6 0 2.690850 -0.015255 1.495584 5 1 0 2.919329 0.997823 1.137838 6 1 0 3.511948 -0.329372 2.152438 7 1 0 2.688045 -0.685627 0.633558 8 1 0 1.418982 0.576858 3.172281 9 6 0 0.476470 -1.231338 2.290528 10 17 0 -0.367272 -1.608788 3.822864 11 17 0 0.943085 -2.727562 1.443097 12 1 0 -0.772610 0.576858 1.965537 13 1 0 0.144347 0.997823 -0.390135 14 1 0 0.694152 -0.685627 -0.464328 15 1 0 -1.029907 -0.329372 -0.348416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515845 0.000000 3 C 2.668672 1.549805 0.000000 4 C 3.112664 2.668672 1.515845 0.000000 5 H 3.326702 3.089332 2.152774 1.098413 0.000000 6 H 4.164497 3.563023 2.158615 1.097419 1.772585 7 H 2.877057 2.886383 2.191708 1.092015 1.772511 8 H 3.544998 2.249547 1.087688 2.186220 2.562657 9 C 2.648448 1.520575 1.520575 2.648448 3.502202 10 Cl 4.160251 2.840127 2.840127 4.160251 4.980515 11 Cl 3.227081 2.871367 2.871367 3.227081 4.228146 12 H 2.186220 1.087688 2.249547 3.544998 3.806930 13 H 1.098413 2.152774 3.089332 3.326702 3.167843 14 H 1.092015 2.191708 2.886383 2.877057 3.217507 15 H 1.097419 2.158615 3.563023 4.164497 4.423445 6 7 8 9 10 6 H 0.000000 7 H 1.764294 0.000000 8 H 2.498366 3.106365 0.000000 9 C 3.169659 2.816809 2.221574 0.000000 10 Cl 4.413113 4.512079 2.896724 1.789531 0.000000 11 Cl 3.585183 2.805305 3.759754 1.781728 2.938023 12 H 4.383334 3.917164 2.501861 2.221574 2.896724 13 H 4.423445 3.217507 3.806930 3.502202 4.980515 14 H 3.861911 2.276172 3.917164 2.816809 4.512079 15 H 5.184854 3.861911 4.383334 3.169659 4.413113 11 12 13 14 15 11 Cl 0.000000 12 H 3.759754 0.000000 13 H 4.228146 2.562657 0.000000 14 H 2.805305 3.106365 1.772511 0.000000 15 H 3.585183 2.498366 1.772585 1.764294 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.106807 -1.405851 1.556332 2 6 0 -1.106807 -0.106947 0.774903 3 6 0 -1.106807 -0.106947 -0.774903 4 6 0 -1.106807 -1.405851 -1.556332 5 1 0 -2.122021 -1.824289 -1.583922 6 1 0 -0.791783 -1.228100 -2.592427 7 1 0 -0.440268 -2.163013 -1.138086 8 1 0 -1.688343 0.679359 -1.250931 9 6 0 0.118216 0.352393 -0.000000 10 17 0 0.504541 2.099727 -0.000000 11 17 0 1.609512 -0.622591 -0.000000 12 1 0 -1.688343 0.679359 1.250931 13 1 0 -2.122021 -1.824289 1.583922 14 1 0 -0.440268 -2.163013 1.138086 15 1 0 -0.791783 -1.228100 2.592427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0877289 1.3965369 1.2322475 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.5961574539 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.51D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000321 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.70926738 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003360137 0.002533875 -0.001786279 2 6 0.012272554 -0.006828041 0.000913905 3 6 -0.007334413 -0.006828041 -0.009882166 4 6 0.003306144 0.002533875 0.001884336 5 1 0.000097331 -0.001079276 0.000411180 6 1 -0.000818211 0.000159360 -0.000391707 7 1 -0.000996752 0.000251777 0.000527562 8 1 -0.002841215 -0.002378930 0.001591906 9 6 -0.001143600 0.012706495 0.002076916 10 17 -0.000180565 0.001544982 0.000327928 11 17 0.000368747 0.000430993 -0.000669690 12 1 0.000173967 -0.002378930 0.003252138 13 1 -0.000399507 -0.001079276 0.000137609 14 1 0.000087150 0.000251777 0.001124384 15 1 0.000768506 0.000159360 0.000481977 ------------------------------------------------------------------- Cartesian Forces: Max 0.012706495 RMS 0.003794467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008535162 RMS 0.002182362 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.55D-02 DEPred=-1.44D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1335D+00 Trust test= 1.08D+00 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00455 0.00455 0.01545 0.01915 0.02412 Eigenvalues --- 0.04096 0.04151 0.04316 0.05356 0.05356 Eigenvalues --- 0.05729 0.05729 0.08598 0.10205 0.13379 Eigenvalues --- 0.15584 0.15854 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.16329 0.21345 0.23337 Eigenvalues --- 0.23592 0.25061 0.26117 0.26301 0.30029 Eigenvalues --- 0.30091 0.31996 0.32026 0.32309 0.32314 Eigenvalues --- 0.32373 0.32765 0.34338 0.34396 RFO step: Lambda=-9.86665573D-04 EMin= 4.54744402D-03 Quartic linear search produced a step of 0.21604. Iteration 1 RMS(Cart)= 0.02795671 RMS(Int)= 0.00042343 Iteration 2 RMS(Cart)= 0.00057522 RMS(Int)= 0.00014875 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00014875 ClnCor: largest displacement from symmetrization is 8.95D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86453 0.00015 -0.00314 0.00354 0.00041 2.86494 R2 2.07570 -0.00111 -0.00709 0.00241 -0.00468 2.07102 R3 2.06361 -0.00057 -0.00822 0.00553 -0.00270 2.06091 R4 2.07382 -0.00089 -0.00627 0.00249 -0.00378 2.07004 R5 2.92871 -0.00459 -0.01015 -0.01990 -0.02992 2.89878 R6 2.87347 -0.00854 -0.03399 -0.00570 -0.03975 2.83372 R7 2.05543 -0.00004 -0.00263 0.00228 -0.00036 2.05508 R8 2.86453 0.00015 -0.00314 0.00354 0.00041 2.86494 R9 2.05543 -0.00004 -0.00263 0.00228 -0.00036 2.05508 R10 2.87347 -0.00854 -0.03399 -0.00570 -0.03975 2.83372 R11 2.07570 -0.00111 -0.00709 0.00241 -0.00468 2.07102 R12 2.07382 -0.00089 -0.00627 0.00249 -0.00378 2.07004 R13 2.06361 -0.00057 -0.00822 0.00553 -0.00270 2.06091 R14 3.38172 0.00004 -0.00427 0.00433 0.00006 3.38178 R15 3.36698 0.00005 -0.00746 0.00748 0.00002 3.36700 A1 1.91705 0.00072 0.00196 0.00402 0.00597 1.92302 A2 1.97870 -0.00148 -0.00673 -0.00453 -0.01124 1.96746 A3 1.92614 -0.00011 0.00397 -0.00525 -0.00130 1.92484 A4 1.88560 0.00035 0.00180 0.00070 0.00252 1.88812 A5 1.87895 -0.00010 -0.00156 0.00246 0.00086 1.87982 A6 1.87412 0.00069 0.00068 0.00301 0.00369 1.87781 A7 2.11240 0.00262 0.00827 0.01032 0.01823 2.13063 A8 2.11947 0.00502 0.00470 0.02820 0.03270 2.15218 A9 1.97560 0.00030 0.00411 -0.00043 0.00353 1.97913 A10 2.02378 -0.00246 0.00030 -0.02031 -0.02061 2.00317 A11 2.02126 -0.00533 -0.01612 -0.02031 -0.03634 1.98493 A12 2.11240 0.00262 0.00827 0.01032 0.01823 2.13063 A13 2.02378 -0.00246 0.00030 -0.02031 -0.02061 2.00317 A14 1.97560 0.00030 0.00411 -0.00043 0.00353 1.97913 A15 2.11947 0.00502 0.00470 0.02820 0.03270 2.15218 A16 2.02126 -0.00533 -0.01612 -0.02031 -0.03634 1.98493 A17 1.91705 0.00072 0.00196 0.00402 0.00597 1.92302 A18 1.92614 -0.00011 0.00397 -0.00525 -0.00130 1.92484 A19 1.97870 -0.00148 -0.00673 -0.00453 -0.01124 1.96746 A20 1.87895 -0.00010 -0.00156 0.00246 0.00086 1.87982 A21 1.88560 0.00035 0.00180 0.00070 0.00252 1.88812 A22 1.87412 0.00069 0.00068 0.00301 0.00369 1.87781 A23 2.05882 -0.00191 -0.00597 -0.00327 -0.00921 2.04960 A24 2.10482 -0.00021 -0.00895 0.00789 -0.00128 2.10354 A25 2.05882 -0.00191 -0.00597 -0.00327 -0.00921 2.04960 A26 2.10482 -0.00021 -0.00895 0.00789 -0.00128 2.10354 A27 1.93223 0.00192 0.01447 -0.00345 0.01109 1.94333 D1 -1.38382 0.00081 -0.00503 -0.01095 -0.01593 -1.39975 D2 -2.61907 -0.00143 -0.00474 -0.03097 -0.03581 -2.65488 D3 1.13700 0.00061 0.01326 -0.03522 -0.02185 1.11515 D4 0.72740 0.00077 -0.00587 -0.01023 -0.01608 0.71132 D5 -0.50785 -0.00147 -0.00558 -0.03025 -0.03595 -0.54380 D6 -3.03497 0.00057 0.01242 -0.03450 -0.02199 -3.05696 D7 2.83041 0.00056 -0.00668 -0.01324 -0.01990 2.81051 D8 1.59516 -0.00168 -0.00639 -0.03326 -0.03978 1.55538 D9 -0.93196 0.00036 0.01161 -0.03751 -0.02582 -0.95778 D10 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.50479 0.00078 0.02036 -0.01792 0.00226 2.50706 D12 -2.50479 -0.00078 -0.02036 0.01792 -0.00226 -2.50706 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.47466 -0.00006 0.00515 -0.00224 0.00300 -2.47166 D15 -0.01075 0.00031 0.00981 -0.00178 0.00796 -0.00279 D16 0.03754 -0.00019 -0.00698 0.00916 0.00212 0.03966 D17 2.50145 0.00018 -0.00232 0.00962 0.00708 2.50853 D18 1.38382 -0.00081 0.00503 0.01095 0.01593 1.39975 D19 -2.83041 -0.00056 0.00668 0.01324 0.01990 -2.81051 D20 -0.72740 -0.00077 0.00587 0.01023 0.01608 -0.71132 D21 -1.13700 -0.00061 -0.01326 0.03522 0.02185 -1.11515 D22 0.93196 -0.00036 -0.01161 0.03751 0.02582 0.95778 D23 3.03497 -0.00057 -0.01242 0.03450 0.02199 3.05696 D24 2.61907 0.00143 0.00474 0.03097 0.03581 2.65488 D25 -1.59516 0.00168 0.00639 0.03326 0.03978 -1.55538 D26 0.50785 0.00147 0.00558 0.03025 0.03595 0.54380 D27 2.47466 0.00006 -0.00515 0.00224 -0.00300 2.47166 D28 0.01075 -0.00031 -0.00981 0.00178 -0.00796 0.00279 D29 -0.03754 0.00019 0.00698 -0.00916 -0.00212 -0.03966 D30 -2.50145 -0.00018 0.00232 -0.00962 -0.00708 -2.50853 Item Value Threshold Converged? Maximum Force 0.008535 0.000450 NO RMS Force 0.002182 0.000300 NO Maximum Displacement 0.105698 0.001800 NO RMS Displacement 0.027878 0.001200 NO Predicted change in Energy=-1.128498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048211 -0.012645 -0.015881 2 6 0 0.037454 -0.026382 1.497695 3 6 0 1.381188 -0.026382 2.237588 4 6 0 2.706030 -0.012645 1.500670 5 1 0 2.946084 1.005361 1.173382 6 1 0 3.511986 -0.348707 2.162064 7 1 0 2.707196 -0.661159 0.623851 8 1 0 1.393808 0.550429 3.159425 9 6 0 0.478558 -1.222818 2.286734 10 17 0 -0.369809 -1.552855 3.827472 11 17 0 0.933614 -2.734281 1.460298 12 1 0 -0.748286 0.550429 1.979937 13 1 0 0.100005 1.005361 -0.393738 14 1 0 0.692115 -0.661159 -0.485701 15 1 0 -1.038061 -0.348707 -0.343302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516061 0.000000 3 C 2.668613 1.533970 0.000000 4 C 3.144164 2.668613 1.516061 0.000000 5 H 3.378829 3.103192 2.155441 1.095938 0.000000 6 H 4.187050 3.552134 2.156362 1.095420 1.769530 7 H 2.902084 2.879942 2.182976 1.090588 1.770972 8 H 3.532569 2.221205 1.087499 2.188709 2.561424 9 C 2.654062 1.499538 1.499538 2.654062 3.506140 10 Cl 4.152956 2.814933 2.814933 4.152956 4.958207 11 Cl 3.248136 2.852581 2.852581 3.248136 4.256440 12 H 2.188709 1.087499 2.221205 3.532569 3.808656 13 H 1.095938 2.155441 3.103192 3.378829 3.249004 14 H 1.090588 2.182976 2.879942 2.902084 3.257333 15 H 1.095420 2.156362 3.552134 4.187050 4.472945 6 7 8 9 10 6 H 0.000000 7 H 1.763920 0.000000 8 H 2.507958 3.101946 0.000000 9 C 3.159319 2.836806 2.177998 0.000000 10 Cl 4.392254 4.530593 2.824966 1.789560 0.000000 11 Cl 3.582101 2.853607 3.726678 1.781739 2.949270 12 H 4.357927 3.904775 2.445354 2.177998 2.824966 13 H 4.472945 3.257333 3.808656 3.506140 4.958207 14 H 3.880716 2.300360 3.904775 2.836806 4.530593 15 H 5.194207 3.880716 4.357927 3.159319 4.392254 11 12 13 14 15 11 Cl 0.000000 12 H 3.726678 0.000000 13 H 4.256440 2.561424 0.000000 14 H 2.853607 3.101946 1.770972 0.000000 15 H 3.582101 2.507958 1.769530 1.763920 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.077624 -1.428367 1.572082 2 6 0 -1.077624 -0.143743 0.766985 3 6 0 -1.077624 -0.143743 -0.766985 4 6 0 -1.077624 -1.428367 -1.572082 5 1 0 -2.091269 -1.841717 -1.624502 6 1 0 -0.743621 -1.234157 -2.597104 7 1 0 -0.420929 -2.190031 -1.150180 8 1 0 -1.662972 0.651472 -1.222677 9 6 0 0.113627 0.347449 -0.000000 10 17 0 0.424837 2.109741 -0.000000 11 17 0 1.635092 -0.579771 -0.000000 12 1 0 -1.662972 0.651472 1.222677 13 1 0 -2.091269 -1.841717 1.624502 14 1 0 -0.420929 -2.190031 1.150180 15 1 0 -0.743621 -1.234157 2.597104 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0723488 1.4012400 1.2372240 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 449.3494982920 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.52D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999901 0.000000 0.000000 -0.014057 Ang= -1.61 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71030067 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002339292 -0.000481317 0.000608059 2 6 0.001435545 0.003276320 -0.003275947 3 6 0.002000730 0.003276320 -0.002964743 4 6 0.000736982 -0.000481317 0.002301930 5 1 -0.000371926 0.000245948 0.000082570 6 1 0.000213917 -0.000309929 0.000103918 7 1 -0.000188519 -0.000460026 -0.000713825 8 1 -0.000442537 -0.000430092 0.000852292 9 6 -0.001086276 -0.002685655 0.001972809 10 17 -0.000396308 -0.000518831 0.000719744 11 17 0.000290374 -0.000477322 -0.000527354 12 1 -0.000483599 -0.000430092 0.000829682 13 1 0.000129094 0.000245948 0.000358443 14 1 0.000704013 -0.000460026 -0.000222375 15 1 -0.000202197 -0.000309929 -0.000125203 ------------------------------------------------------------------- Cartesian Forces: Max 0.003276320 RMS 0.001312036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001873558 RMS 0.000587612 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.03D-03 DEPred=-1.13D-03 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 8.4853D-01 4.7223D-01 Trust test= 9.16D-01 RLast= 1.57D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00455 0.01520 0.01876 0.02415 Eigenvalues --- 0.03838 0.04120 0.04344 0.05422 0.05426 Eigenvalues --- 0.05707 0.05713 0.08445 0.09954 0.13357 Eigenvalues --- 0.15402 0.15812 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16085 0.16326 0.23338 0.23412 Eigenvalues --- 0.23925 0.25816 0.26131 0.27792 0.30029 Eigenvalues --- 0.30166 0.31996 0.32011 0.32308 0.32309 Eigenvalues --- 0.32373 0.33454 0.34338 0.34734 RFO step: Lambda=-3.53141180D-04 EMin= 4.47031590D-03 Quartic linear search produced a step of -0.01201. Iteration 1 RMS(Cart)= 0.02293720 RMS(Int)= 0.00021678 Iteration 2 RMS(Cart)= 0.00029483 RMS(Int)= 0.00009281 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009281 ClnCor: largest displacement from symmetrization is 6.12D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86494 -0.00053 -0.00000 -0.00156 -0.00156 2.86338 R2 2.07102 0.00012 0.00006 0.00025 0.00030 2.07132 R3 2.06091 0.00085 0.00003 0.00267 0.00271 2.06362 R4 2.07004 0.00032 0.00005 0.00088 0.00092 2.07096 R5 2.89878 0.00152 0.00036 0.00132 0.00155 2.90033 R6 2.83372 0.00187 0.00048 0.00664 0.00719 2.84091 R7 2.05508 0.00049 0.00000 0.00148 0.00149 2.05656 R8 2.86494 -0.00053 -0.00000 -0.00156 -0.00156 2.86338 R9 2.05508 0.00049 0.00000 0.00148 0.00149 2.05656 R10 2.83372 0.00187 0.00048 0.00664 0.00719 2.84091 R11 2.07102 0.00012 0.00006 0.00025 0.00030 2.07132 R12 2.07004 0.00032 0.00005 0.00088 0.00092 2.07096 R13 2.06091 0.00085 0.00003 0.00267 0.00271 2.06362 R14 3.38178 0.00090 -0.00000 0.00358 0.00358 3.38536 R15 3.36700 0.00072 -0.00000 0.00305 0.00305 3.37004 A1 1.92302 -0.00059 -0.00007 -0.00342 -0.00349 1.91953 A2 1.96746 -0.00017 0.00014 -0.00227 -0.00214 1.96532 A3 1.92484 0.00021 0.00002 0.00169 0.00170 1.92654 A4 1.88812 0.00028 -0.00003 0.00064 0.00060 1.88873 A5 1.87982 0.00029 -0.00001 0.00274 0.00273 1.88255 A6 1.87781 0.00002 -0.00004 0.00093 0.00088 1.87869 A7 2.13063 0.00092 -0.00022 0.01919 0.01898 2.14961 A8 2.15218 -0.00007 -0.00039 -0.00489 -0.00530 2.14687 A9 1.97913 0.00001 -0.00004 -0.00025 -0.00069 1.97844 A10 2.00317 -0.00055 0.00025 -0.00052 -0.00042 2.00275 A11 1.98493 -0.00039 0.00044 -0.01452 -0.01423 1.97070 A12 2.13063 0.00092 -0.00022 0.01919 0.01898 2.14961 A13 2.00317 -0.00055 0.00025 -0.00052 -0.00042 2.00275 A14 1.97913 0.00001 -0.00004 -0.00025 -0.00069 1.97844 A15 2.15218 -0.00007 -0.00039 -0.00489 -0.00530 2.14687 A16 1.98493 -0.00039 0.00044 -0.01452 -0.01423 1.97070 A17 1.92302 -0.00059 -0.00007 -0.00342 -0.00349 1.91953 A18 1.92484 0.00021 0.00002 0.00169 0.00170 1.92654 A19 1.96746 -0.00017 0.00014 -0.00227 -0.00214 1.96532 A20 1.87982 0.00029 -0.00001 0.00274 0.00273 1.88255 A21 1.88812 0.00028 -0.00003 0.00064 0.00060 1.88873 A22 1.87781 0.00002 -0.00004 0.00093 0.00088 1.87869 A23 2.04960 -0.00024 0.00011 0.00211 0.00224 2.05184 A24 2.10354 0.00038 0.00002 -0.00168 -0.00165 2.10190 A25 2.04960 -0.00024 0.00011 0.00211 0.00224 2.05184 A26 2.10354 0.00038 0.00002 -0.00168 -0.00165 2.10190 A27 1.94333 -0.00011 -0.00013 0.00042 0.00027 1.94360 D1 -1.39975 0.00008 0.00019 -0.01940 -0.01932 -1.41907 D2 -2.65488 -0.00044 0.00043 -0.02800 -0.02750 -2.68238 D3 1.11515 0.00047 0.00026 0.00992 0.01021 1.12536 D4 0.71132 -0.00010 0.00019 -0.02254 -0.02245 0.68887 D5 -0.54380 -0.00062 0.00043 -0.03114 -0.03064 -0.57444 D6 -3.05696 0.00030 0.00026 0.00678 0.00708 -3.04988 D7 2.81051 -0.00004 0.00024 -0.02171 -0.02157 2.78894 D8 1.55538 -0.00055 0.00048 -0.03031 -0.02976 1.52562 D9 -0.95778 0.00036 0.00031 0.00761 0.00796 -0.94982 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.50706 0.00059 -0.00003 0.02991 0.02994 2.53699 D12 -2.50706 -0.00059 0.00003 -0.02991 -0.02994 -2.53699 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.47166 0.00097 -0.00004 0.02746 0.02731 -2.44435 D15 -0.00279 0.00097 -0.00010 0.02901 0.02883 0.02604 D16 0.03966 0.00019 -0.00003 -0.00603 -0.00597 0.03368 D17 2.50853 0.00018 -0.00009 -0.00448 -0.00445 2.50408 D18 1.39975 -0.00008 -0.00019 0.01940 0.01932 1.41907 D19 -2.81051 0.00004 -0.00024 0.02171 0.02157 -2.78894 D20 -0.71132 0.00010 -0.00019 0.02254 0.02245 -0.68887 D21 -1.11515 -0.00047 -0.00026 -0.00992 -0.01021 -1.12536 D22 0.95778 -0.00036 -0.00031 -0.00761 -0.00796 0.94982 D23 3.05696 -0.00030 -0.00026 -0.00678 -0.00708 3.04988 D24 2.65488 0.00044 -0.00043 0.02800 0.02750 2.68238 D25 -1.55538 0.00055 -0.00048 0.03031 0.02976 -1.52562 D26 0.54380 0.00062 -0.00043 0.03114 0.03064 0.57444 D27 2.47166 -0.00097 0.00004 -0.02746 -0.02731 2.44435 D28 0.00279 -0.00097 0.00010 -0.02901 -0.02883 -0.02604 D29 -0.03966 -0.00019 0.00003 0.00603 0.00597 -0.03368 D30 -2.50853 -0.00018 0.00009 0.00448 0.00445 -2.50408 Item Value Threshold Converged? Maximum Force 0.001874 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.082049 0.001800 NO RMS Displacement 0.022842 0.001200 NO Predicted change in Energy=-1.781984D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071576 -0.015914 -0.023595 2 6 0 0.042699 -0.012934 1.487321 3 6 0 1.387150 -0.012934 2.227608 4 6 0 2.725041 -0.015914 1.516290 5 1 0 2.983812 1.001431 1.200890 6 1 0 3.514236 -0.370242 2.189072 7 1 0 2.729588 -0.658575 0.633411 8 1 0 1.394688 0.550771 3.158492 9 6 0 0.483581 -1.213393 2.277613 10 17 0 -0.365271 -1.548318 3.819231 11 17 0 0.941128 -2.723523 1.446652 12 1 0 -0.747968 0.550771 1.978694 13 1 0 0.056586 1.001431 -0.410912 14 1 0 0.672063 -0.658575 -0.499512 15 1 0 -1.062088 -0.370242 -0.330762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515234 0.000000 3 C 2.682501 1.534788 0.000000 4 C 3.192541 2.682501 1.515234 0.000000 5 H 3.445251 3.124280 2.152305 1.096098 0.000000 6 H 4.228415 3.559732 2.157232 1.095907 1.771819 7 H 2.948083 2.892298 2.181847 1.092021 1.772648 8 H 3.549189 2.222262 1.088285 2.188104 2.561370 9 C 2.652869 1.503343 1.503343 2.652869 3.509406 10 Cl 4.147509 2.821639 2.821639 4.147509 4.957145 11 Cl 3.243200 2.855892 2.855892 3.243200 4.255378 12 H 2.188104 1.088285 2.222262 3.549189 3.838522 13 H 1.096098 2.152305 3.124280 3.445251 3.341640 14 H 1.092021 2.181847 2.892298 2.948083 3.315293 15 H 1.095907 2.157232 3.559732 4.228415 4.538364 6 7 8 9 10 6 H 0.000000 7 H 1.766038 0.000000 8 H 2.506097 3.101695 0.000000 9 C 3.147001 2.838269 2.172173 0.000000 10 Cl 4.369881 4.529818 2.817837 1.791455 0.000000 11 Cl 3.565110 2.850257 3.722514 1.783351 2.952442 12 H 4.365651 3.919911 2.445996 2.172173 2.817837 13 H 4.538364 3.315293 3.838522 3.509406 4.957145 14 H 3.922955 2.348814 3.919911 2.838269 4.529818 15 H 5.224204 3.922955 4.365651 3.147001 4.369881 11 12 13 14 15 11 Cl 0.000000 12 H 3.722514 0.000000 13 H 4.255378 2.561370 0.000000 14 H 2.850257 3.101695 1.772648 0.000000 15 H 3.565110 2.506097 1.771819 1.766038 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.087399 -1.402436 1.596271 2 6 0 -1.087399 -0.134012 0.767394 3 6 0 -1.087399 -0.134012 -0.767394 4 6 0 -1.087399 -1.402436 -1.596271 5 1 0 -2.105683 -1.801146 -1.670820 6 1 0 -0.732581 -1.194581 -2.612102 7 1 0 -0.446562 -2.179525 -1.174407 8 1 0 -1.649195 0.679115 -1.222998 9 6 0 0.114183 0.342796 0.000000 10 17 0 0.453243 2.101872 0.000000 11 17 0 1.622081 -0.609351 -0.000000 12 1 0 -1.649195 0.679115 1.222998 13 1 0 -2.105683 -1.801146 1.670820 14 1 0 -0.446562 -2.179525 1.174407 15 1 0 -0.732581 -1.194581 2.612102 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0519096 1.3988393 1.2427645 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.8977272889 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.55D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.000000 -0.000000 0.007227 Ang= 0.83 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71048527 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179626 0.000084731 0.000253339 2 6 0.000254590 0.000144740 -0.000933434 3 6 0.000652662 0.000144740 -0.000714245 4 6 -0.000118037 0.000084731 0.000287252 5 1 0.000118583 0.000011970 -0.000022496 6 1 -0.000281514 -0.000112370 0.000002759 7 1 -0.000097718 0.000126371 -0.000196415 8 1 -0.000539015 0.000458914 -0.000191995 9 6 -0.000654988 -0.001298838 0.001189538 10 17 0.000057457 -0.000362831 -0.000104350 11 17 0.000015123 0.000232954 -0.000027466 12 1 0.000450455 0.000458914 0.000352831 13 1 -0.000044396 0.000011970 -0.000112237 14 1 0.000218229 0.000126371 -0.000022447 15 1 0.000148194 -0.000112370 0.000239366 ------------------------------------------------------------------- Cartesian Forces: Max 0.001298838 RMS 0.000401963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842562 RMS 0.000251326 Search for a local minimum. Step number 4 out of a maximum of 82 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= -1.85D-04 DEPred=-1.78D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6433D-01 Trust test= 1.04D+00 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00376 0.00455 0.01518 0.02386 0.02424 Eigenvalues --- 0.03193 0.04058 0.04322 0.05443 0.05454 Eigenvalues --- 0.05707 0.05720 0.08443 0.09826 0.13110 Eigenvalues --- 0.15677 0.15884 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.16209 0.16457 0.23310 0.23689 Eigenvalues --- 0.25150 0.26075 0.26140 0.27425 0.30029 Eigenvalues --- 0.30120 0.31996 0.32028 0.32309 0.32312 Eigenvalues --- 0.32373 0.33077 0.34338 0.34461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.66882605D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49161 -0.49161 Iteration 1 RMS(Cart)= 0.01276558 RMS(Int)= 0.00012466 Iteration 2 RMS(Cart)= 0.00012799 RMS(Int)= 0.00004420 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004420 ClnCor: largest displacement from symmetrization is 7.40D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86338 -0.00037 -0.00077 -0.00103 -0.00179 2.86158 R2 2.07132 0.00005 0.00015 -0.00047 -0.00033 2.07100 R3 2.06362 0.00008 0.00133 -0.00102 0.00032 2.06394 R4 2.07096 -0.00016 0.00045 -0.00126 -0.00080 2.07016 R5 2.90033 -0.00079 0.00076 -0.00632 -0.00562 2.89471 R6 2.84091 0.00084 0.00353 -0.00071 0.00286 2.84376 R7 2.05656 0.00007 0.00073 -0.00035 0.00038 2.05694 R8 2.86338 -0.00037 -0.00077 -0.00103 -0.00179 2.86158 R9 2.05656 0.00007 0.00073 -0.00035 0.00038 2.05694 R10 2.84091 0.00084 0.00353 -0.00071 0.00286 2.84376 R11 2.07132 0.00005 0.00015 -0.00047 -0.00033 2.07100 R12 2.07096 -0.00016 0.00045 -0.00126 -0.00080 2.07016 R13 2.06362 0.00008 0.00133 -0.00102 0.00032 2.06394 R14 3.38536 -0.00005 0.00176 -0.00142 0.00034 3.38570 R15 3.37004 -0.00018 0.00150 -0.00198 -0.00048 3.36956 A1 1.91953 0.00020 -0.00172 0.00271 0.00099 1.92052 A2 1.96532 -0.00003 -0.00105 -0.00052 -0.00158 1.96374 A3 1.92654 -0.00030 0.00084 -0.00219 -0.00136 1.92518 A4 1.88873 -0.00010 0.00030 -0.00073 -0.00044 1.88829 A5 1.88255 0.00008 0.00134 0.00005 0.00140 1.88395 A6 1.87869 0.00016 0.00043 0.00068 0.00112 1.87981 A7 2.14961 -0.00023 0.00933 -0.00397 0.00536 2.15497 A8 2.14687 -0.00018 -0.00261 0.00308 0.00045 2.14733 A9 1.97844 0.00030 -0.00034 0.00221 0.00168 1.98012 A10 2.00275 -0.00019 -0.00021 -0.00715 -0.00743 1.99531 A11 1.97070 -0.00009 -0.00699 0.00446 -0.00261 1.96809 A12 2.14961 -0.00023 0.00933 -0.00397 0.00536 2.15497 A13 2.00275 -0.00019 -0.00021 -0.00715 -0.00743 1.99531 A14 1.97844 0.00030 -0.00034 0.00221 0.00168 1.98012 A15 2.14687 -0.00018 -0.00261 0.00308 0.00045 2.14733 A16 1.97070 -0.00009 -0.00699 0.00446 -0.00261 1.96809 A17 1.91953 0.00020 -0.00172 0.00271 0.00099 1.92052 A18 1.92654 -0.00030 0.00084 -0.00219 -0.00136 1.92518 A19 1.96532 -0.00003 -0.00105 -0.00052 -0.00158 1.96374 A20 1.88255 0.00008 0.00134 0.00005 0.00140 1.88395 A21 1.88873 -0.00010 0.00030 -0.00073 -0.00044 1.88829 A22 1.87869 0.00016 0.00043 0.00068 0.00112 1.87981 A23 2.05184 0.00044 0.00110 0.00175 0.00286 2.05470 A24 2.10190 0.00001 -0.00081 -0.00156 -0.00237 2.09953 A25 2.05184 0.00044 0.00110 0.00175 0.00286 2.05470 A26 2.10190 0.00001 -0.00081 -0.00156 -0.00237 2.09953 A27 1.94360 -0.00028 0.00013 0.00072 0.00085 1.94445 D1 -1.41907 0.00009 -0.00950 -0.01109 -0.02064 -1.43970 D2 -2.68238 -0.00015 -0.01352 -0.01216 -0.02565 -2.70803 D3 1.12536 -0.00017 0.00502 -0.02901 -0.02398 1.10139 D4 0.68887 0.00008 -0.01104 -0.01047 -0.02156 0.66732 D5 -0.57444 -0.00016 -0.01506 -0.01154 -0.02657 -0.60101 D6 -3.04988 -0.00018 0.00348 -0.02840 -0.02490 -3.07478 D7 2.78894 0.00005 -0.01060 -0.01149 -0.02214 2.76679 D8 1.52562 -0.00019 -0.01463 -0.01256 -0.02715 1.49847 D9 -0.94982 -0.00021 0.00391 -0.02941 -0.02548 -0.97530 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.53699 -0.00012 0.01472 -0.01528 -0.00053 2.53646 D12 -2.53699 0.00012 -0.01472 0.01528 0.00053 -2.53646 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 -2.44435 0.00004 0.01343 -0.00506 0.00831 -2.43604 D15 0.02604 0.00022 0.01417 -0.00331 0.01082 0.03686 D16 0.03368 0.00019 -0.00294 0.01098 0.00808 0.04176 D17 2.50408 0.00037 -0.00219 0.01273 0.01059 2.51467 D18 1.41907 -0.00009 0.00950 0.01109 0.02064 1.43970 D19 -2.78894 -0.00005 0.01060 0.01149 0.02214 -2.76679 D20 -0.68887 -0.00008 0.01104 0.01047 0.02156 -0.66732 D21 -1.12536 0.00017 -0.00502 0.02901 0.02398 -1.10139 D22 0.94982 0.00021 -0.00391 0.02941 0.02548 0.97530 D23 3.04988 0.00018 -0.00348 0.02840 0.02490 3.07478 D24 2.68238 0.00015 0.01352 0.01216 0.02565 2.70803 D25 -1.52562 0.00019 0.01463 0.01256 0.02715 -1.49847 D26 0.57444 0.00016 0.01506 0.01154 0.02657 0.60101 D27 2.44435 -0.00004 -0.01343 0.00506 -0.00831 2.43604 D28 -0.02604 -0.00022 -0.01417 0.00331 -0.01082 -0.03686 D29 -0.03368 -0.00019 0.00294 -0.01098 -0.00808 -0.04176 D30 -2.50408 -0.00037 0.00219 -0.01273 -0.01059 -2.51467 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.049416 0.001800 NO RMS Displacement 0.012759 0.001200 NO Predicted change in Energy=-3.876693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076223 -0.017713 -0.025070 2 6 0 0.046088 -0.010413 1.484250 3 6 0 1.387933 -0.010413 2.223103 4 6 0 2.728772 -0.017713 1.519428 5 1 0 3.001575 1.000781 1.220595 6 1 0 3.508632 -0.392611 2.191255 7 1 0 2.729057 -0.646661 0.626513 8 1 0 1.388777 0.558537 3.151054 9 6 0 0.483570 -1.211969 2.277632 10 17 0 -0.365361 -1.546988 3.819394 11 17 0 0.941694 -2.721046 1.445624 12 1 0 -0.738522 0.558537 1.979712 13 1 0 0.030436 1.000781 -0.415386 14 1 0 0.678177 -0.646661 -0.502752 15 1 0 -1.060935 -0.392611 -0.324859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514285 0.000000 3 C 2.682925 1.531813 0.000000 4 C 3.202104 2.682925 1.514285 0.000000 5 H 3.473018 3.134794 2.152063 1.095925 0.000000 6 H 4.231291 3.554594 2.155099 1.095482 1.772238 7 H 2.947835 2.887706 2.180028 1.092188 1.772362 8 H 3.544863 2.214668 1.088485 2.188574 2.554089 9 C 2.653687 1.504854 1.504854 2.653687 3.514818 10 Cl 4.147552 2.825465 2.825465 4.147552 4.957938 11 Cl 3.241466 2.855019 2.855019 3.241466 4.259782 12 H 2.188574 1.088485 2.214668 3.544863 3.841896 13 H 1.095925 2.152063 3.134794 3.473018 3.391770 14 H 1.092188 2.180028 2.887706 2.947835 3.328990 15 H 1.095482 2.155099 3.554594 4.231291 4.564424 6 7 8 9 10 6 H 0.000000 7 H 1.766550 0.000000 8 H 2.513897 3.101961 0.000000 9 C 3.135252 2.843938 2.171856 0.000000 10 Cl 4.357894 4.536574 2.820800 1.791634 0.000000 11 Cl 3.544960 2.858091 3.723444 1.783094 2.953234 12 H 4.357493 3.912512 2.428465 2.171856 2.820800 13 H 4.564424 3.328990 3.841896 3.514818 4.957938 14 H 3.915826 2.341228 3.912512 2.843938 4.536574 15 H 5.216490 3.915826 4.357493 3.135252 4.357894 11 12 13 14 15 11 Cl 0.000000 12 H 3.723444 0.000000 13 H 4.259782 2.554089 0.000000 14 H 2.858091 3.101961 1.772362 0.000000 15 H 3.544960 2.513897 1.772238 1.766550 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.089349 -1.397079 1.601052 2 6 0 -1.089349 -0.133911 0.765907 3 6 0 -1.089349 -0.133911 -0.765907 4 6 0 -1.089349 -1.397079 -1.601052 5 1 0 -2.110099 -1.784543 -1.695885 6 1 0 -0.713229 -1.186894 -2.608245 7 1 0 -0.464932 -2.183018 -1.170614 8 1 0 -1.653594 0.681828 -1.214233 9 6 0 0.114985 0.343113 -0.000000 10 17 0 0.460169 2.101180 -0.000000 11 17 0 1.618547 -0.615389 0.000000 12 1 0 -1.653594 0.681828 1.214233 13 1 0 -2.110099 -1.784543 1.695885 14 1 0 -0.464932 -2.183018 1.170614 15 1 0 -0.713229 -1.186894 2.608245 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0497287 1.3978523 1.2435113 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.8572657890 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.54D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001594 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71053709 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186099 -0.000198528 0.000180394 2 6 -0.000690315 -0.000016100 -0.000376253 3 6 0.000687060 -0.000016100 0.000382164 4 6 -0.000251948 -0.000198528 -0.000060805 5 1 0.000093512 0.000106911 0.000011692 6 1 0.000076619 -0.000120959 0.000017312 7 1 0.000082138 0.000120275 -0.000104656 8 1 -0.000022028 0.000229565 -0.000135660 9 6 -0.000396321 -0.000272495 0.000719767 10 17 0.000199693 -0.000218325 -0.000362667 11 17 -0.000019968 0.000248492 0.000036264 12 1 0.000126417 0.000229565 -0.000053923 13 1 -0.000059881 0.000106911 -0.000072771 14 1 0.000044519 0.000120275 -0.000125370 15 1 -0.000055597 -0.000120959 -0.000055489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719767 RMS 0.000248173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000424897 RMS 0.000138134 Search for a local minimum. Step number 5 out of a maximum of 82 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= -5.18D-05 DEPred=-3.88D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2408D-01 Trust test= 1.34D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00202 0.00455 0.01518 0.02269 0.02427 Eigenvalues --- 0.03556 0.04028 0.04291 0.05456 0.05467 Eigenvalues --- 0.05721 0.05729 0.08426 0.10035 0.14445 Eigenvalues --- 0.15767 0.15885 0.16000 0.16000 0.16000 Eigenvalues --- 0.16054 0.16327 0.16739 0.22890 0.23312 Eigenvalues --- 0.24544 0.26147 0.27501 0.27906 0.30029 Eigenvalues --- 0.30653 0.31996 0.32071 0.32309 0.32373 Eigenvalues --- 0.32688 0.33381 0.34338 0.34520 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.99158353D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.12422 -1.08257 -0.04165 Iteration 1 RMS(Cart)= 0.01559353 RMS(Int)= 0.00018735 Iteration 2 RMS(Cart)= 0.00019987 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000654 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86158 0.00006 -0.00208 0.00158 -0.00050 2.86108 R2 2.07100 0.00012 -0.00035 0.00062 0.00027 2.07127 R3 2.06394 0.00002 0.00047 -0.00015 0.00031 2.06425 R4 2.07016 0.00011 -0.00086 0.00102 0.00016 2.07032 R5 2.89471 0.00042 -0.00626 0.00710 0.00084 2.89554 R6 2.84376 0.00028 0.00351 -0.00183 0.00169 2.84545 R7 2.05694 0.00000 0.00049 -0.00022 0.00027 2.05721 R8 2.86158 0.00006 -0.00208 0.00158 -0.00050 2.86108 R9 2.05694 0.00000 0.00049 -0.00022 0.00027 2.05721 R10 2.84376 0.00028 0.00351 -0.00183 0.00169 2.84545 R11 2.07100 0.00012 -0.00035 0.00062 0.00027 2.07127 R12 2.07016 0.00011 -0.00086 0.00102 0.00016 2.07032 R13 2.06394 0.00002 0.00047 -0.00015 0.00031 2.06425 R14 3.38570 -0.00037 0.00053 -0.00207 -0.00154 3.38416 R15 3.36956 -0.00023 -0.00042 -0.00077 -0.00119 3.36837 A1 1.92052 0.00001 0.00097 -0.00096 0.00002 1.92054 A2 1.96374 0.00017 -0.00186 0.00232 0.00046 1.96420 A3 1.92518 0.00000 -0.00145 0.00138 -0.00007 1.92511 A4 1.88829 -0.00010 -0.00047 -0.00053 -0.00099 1.88729 A5 1.88395 -0.00002 0.00169 -0.00127 0.00042 1.88437 A6 1.87981 -0.00007 0.00129 -0.00112 0.00017 1.87998 A7 2.15497 -0.00017 0.00682 -0.00328 0.00355 2.15852 A8 2.14733 -0.00005 0.00029 -0.00080 -0.00052 2.14681 A9 1.98012 -0.00001 0.00186 -0.00096 0.00088 1.98100 A10 1.99531 0.00015 -0.00838 0.00469 -0.00370 1.99161 A11 1.96809 0.00011 -0.00352 0.00238 -0.00115 1.96694 A12 2.15497 -0.00017 0.00682 -0.00328 0.00355 2.15852 A13 1.99531 0.00015 -0.00838 0.00469 -0.00370 1.99161 A14 1.98012 -0.00001 0.00186 -0.00096 0.00088 1.98100 A15 2.14733 -0.00005 0.00029 -0.00080 -0.00052 2.14681 A16 1.96809 0.00011 -0.00352 0.00238 -0.00115 1.96694 A17 1.92052 0.00001 0.00097 -0.00096 0.00002 1.92054 A18 1.92518 0.00000 -0.00145 0.00138 -0.00007 1.92511 A19 1.96374 0.00017 -0.00186 0.00232 0.00046 1.96420 A20 1.88395 -0.00002 0.00169 -0.00127 0.00042 1.88437 A21 1.88829 -0.00010 -0.00047 -0.00053 -0.00099 1.88729 A22 1.87981 -0.00007 0.00129 -0.00112 0.00017 1.87998 A23 2.05470 0.00033 0.00331 0.00028 0.00358 2.05829 A24 2.09953 -0.00025 -0.00273 -0.00033 -0.00307 2.09646 A25 2.05470 0.00033 0.00331 0.00028 0.00358 2.05829 A26 2.09953 -0.00025 -0.00273 -0.00033 -0.00307 2.09646 A27 1.94445 -0.00013 0.00097 -0.00141 -0.00044 1.94401 D1 -1.43970 -0.00012 -0.02400 -0.00414 -0.02815 -1.46785 D2 -2.70803 0.00002 -0.02998 0.00017 -0.02981 -2.73784 D3 1.10139 -0.00010 -0.02653 -0.00169 -0.02821 1.07318 D4 0.66732 -0.00013 -0.02517 -0.00392 -0.02910 0.63822 D5 -0.60101 0.00001 -0.03115 0.00038 -0.03076 -0.63177 D6 -3.07478 -0.00011 -0.02770 -0.00147 -0.02916 -3.10394 D7 2.76679 -0.00010 -0.02579 -0.00283 -0.02863 2.73817 D8 1.49847 0.00004 -0.03177 0.00148 -0.03029 1.46818 D9 -0.97530 -0.00008 -0.02832 -0.00038 -0.02869 -1.00399 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.53646 -0.00003 0.00065 0.00072 0.00136 2.53782 D12 -2.53646 0.00003 -0.00065 -0.00072 -0.00136 -2.53782 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.43604 0.00008 0.01048 -0.00306 0.00743 -2.42861 D15 0.03686 -0.00002 0.01337 -0.00590 0.00745 0.04431 D16 0.04176 0.00017 0.00884 -0.00233 0.00652 0.04828 D17 2.51467 0.00006 0.01172 -0.00517 0.00654 2.52120 D18 1.43970 0.00012 0.02400 0.00414 0.02815 1.46785 D19 -2.76679 0.00010 0.02579 0.00283 0.02863 -2.73817 D20 -0.66732 0.00013 0.02517 0.00392 0.02910 -0.63822 D21 -1.10139 0.00010 0.02653 0.00169 0.02821 -1.07318 D22 0.97530 0.00008 0.02832 0.00038 0.02869 1.00399 D23 3.07478 0.00011 0.02770 0.00147 0.02916 3.10394 D24 2.70803 -0.00002 0.02998 -0.00017 0.02981 2.73784 D25 -1.49847 -0.00004 0.03177 -0.00148 0.03029 -1.46818 D26 0.60101 -0.00001 0.03115 -0.00038 0.03076 0.63177 D27 2.43604 -0.00008 -0.01048 0.00306 -0.00743 2.42861 D28 -0.03686 0.00002 -0.01337 0.00590 -0.00745 -0.04431 D29 -0.04176 -0.00017 -0.00884 0.00233 -0.00652 -0.04828 D30 -2.51467 -0.00006 -0.01172 0.00517 -0.00654 -2.52120 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.060076 0.001800 NO RMS Displacement 0.015590 0.001200 NO Predicted change in Energy=-2.027727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080517 -0.020677 -0.026713 2 6 0 0.047156 -0.006908 1.481852 3 6 0 1.389388 -0.006908 2.220918 4 6 0 2.732457 -0.020677 1.522179 5 1 0 3.022184 0.999466 1.245175 6 1 0 3.503713 -0.421757 2.188933 7 1 0 2.726726 -0.630429 0.615865 8 1 0 1.387403 0.566148 3.146504 9 6 0 0.482781 -1.207721 2.279066 10 17 0 -0.365594 -1.544447 3.819817 11 17 0 0.941192 -2.715681 1.446536 12 1 0 -0.733942 0.566148 1.978441 13 1 0 -0.001355 0.999466 -0.419658 14 1 0 0.688420 -0.630429 -0.506476 15 1 0 -1.056343 -0.421757 -0.321944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514021 0.000000 3 C 2.685639 1.532255 0.000000 4 C 3.211213 2.685639 1.514021 0.000000 5 H 3.505018 3.149539 2.151949 1.096068 0.000000 6 H 4.232808 3.552442 2.154876 1.095565 1.772688 7 H 2.943692 2.884235 2.180240 1.092353 1.771972 8 H 3.545202 2.212627 1.088626 2.189056 2.544666 9 C 2.653865 1.505746 1.505746 2.653865 3.519827 10 Cl 4.147160 2.828509 2.828509 4.147160 4.957551 11 Cl 3.236881 2.852718 2.852718 3.236881 4.263027 12 H 2.189056 1.088626 2.212627 3.545202 3.851484 13 H 1.096068 2.151949 3.149539 3.505018 3.451588 14 H 1.092353 2.180240 2.884235 2.943692 3.342349 15 H 1.095565 2.154876 3.552442 4.232808 4.594575 6 7 8 9 10 6 H 0.000000 7 H 1.766860 0.000000 8 H 2.524216 3.103179 0.000000 9 C 3.122802 2.852157 2.171958 0.000000 10 Cl 4.346464 4.545677 2.825059 1.790820 0.000000 11 Cl 3.518487 2.868174 3.722821 1.782467 2.951599 12 H 4.356372 3.906998 2.421668 2.171958 2.825059 13 H 4.594575 3.342349 3.851484 3.519827 4.957551 14 H 3.903158 2.326874 3.906998 2.852157 4.545677 15 H 5.205633 3.903158 4.356372 3.122802 4.346464 11 12 13 14 15 11 Cl 0.000000 12 H 3.722821 0.000000 13 H 4.263027 2.544666 0.000000 14 H 2.868174 3.103179 1.771972 0.000000 15 H 3.518487 2.524216 1.772688 1.766860 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091432 -1.391051 1.605607 2 6 0 -1.091432 -0.131078 0.766128 3 6 0 -1.091432 -0.131078 -0.766128 4 6 0 -1.091432 -1.391051 -1.605607 5 1 0 -2.115693 -1.762278 -1.725794 6 1 0 -0.688058 -1.183386 -2.602816 7 1 0 -0.490362 -2.188820 -1.163437 8 1 0 -1.655583 0.686894 -1.210834 9 6 0 0.114645 0.344000 0.000000 10 17 0 0.470571 2.099093 0.000000 11 17 0 1.612129 -0.622815 -0.000000 12 1 0 -1.655583 0.686894 1.210834 13 1 0 -2.115693 -1.762278 1.725794 14 1 0 -0.490362 -2.188820 1.163437 15 1 0 -0.688058 -1.183386 2.602816 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0494779 1.3968868 1.2454573 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.8852030780 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.55D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000000 0.000000 0.002275 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71056258 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000306301 -0.000134463 0.000043880 2 6 -0.000542315 -0.000217792 0.000235848 3 6 0.000090674 -0.000217792 0.000584387 4 6 -0.000200859 -0.000134463 -0.000235375 5 1 0.000025308 0.000022008 0.000070312 6 1 0.000090153 -0.000050462 -0.000020178 7 1 0.000078601 0.000084301 0.000047354 8 1 0.000191126 0.000115522 -0.000147248 9 6 -0.000060137 0.000433212 0.000109217 10 17 0.000120652 0.000017527 -0.000219118 11 17 0.000064407 -0.000088964 -0.000116970 12 1 0.000022236 0.000115522 -0.000240243 13 1 -0.000072949 0.000022008 0.000016210 14 1 -0.000082044 0.000084301 -0.000041101 15 1 -0.000031153 -0.000050462 -0.000086973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584387 RMS 0.000183925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321001 RMS 0.000105744 Search for a local minimum. Step number 6 out of a maximum of 82 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 2 3 4 5 6 DE= -2.55D-05 DEPred=-2.03D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 8.4853D-01 3.7795D-01 Trust test= 1.26D+00 RLast= 1.26D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00145 0.00455 0.01518 0.02231 0.02427 Eigenvalues --- 0.03840 0.04017 0.04287 0.05454 0.05468 Eigenvalues --- 0.05720 0.05736 0.08431 0.09849 0.13854 Eigenvalues --- 0.15517 0.15897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.16390 0.16801 0.22969 0.23313 Eigenvalues --- 0.25357 0.26457 0.27783 0.28652 0.30029 Eigenvalues --- 0.31202 0.31996 0.32061 0.32309 0.32373 Eigenvalues --- 0.33263 0.33496 0.34338 0.34930 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.21690837D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.05095 -1.51067 0.36357 0.09615 Iteration 1 RMS(Cart)= 0.00981501 RMS(Int)= 0.00007876 Iteration 2 RMS(Cart)= 0.00008177 RMS(Int)= 0.00001090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001090 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86108 0.00006 0.00045 -0.00053 -0.00008 2.86100 R2 2.07127 0.00001 0.00040 -0.00039 0.00002 2.07129 R3 2.06425 -0.00009 -0.00008 -0.00023 -0.00030 2.06395 R4 2.07032 0.00007 0.00044 -0.00015 0.00030 2.07061 R5 2.89554 0.00032 0.00331 -0.00076 0.00257 2.89811 R6 2.84545 -0.00015 -0.00023 -0.00078 -0.00102 2.84443 R7 2.05721 -0.00006 -0.00004 -0.00017 -0.00020 2.05700 R8 2.86108 0.00006 0.00045 -0.00053 -0.00008 2.86100 R9 2.05721 -0.00006 -0.00004 -0.00017 -0.00020 2.05700 R10 2.84545 -0.00015 -0.00023 -0.00078 -0.00102 2.84443 R11 2.07127 0.00001 0.00040 -0.00039 0.00002 2.07129 R12 2.07032 0.00007 0.00044 -0.00015 0.00030 2.07061 R13 2.06425 -0.00009 -0.00008 -0.00023 -0.00030 2.06395 R14 3.38416 -0.00025 -0.00212 0.00053 -0.00159 3.38257 R15 3.36837 0.00015 -0.00132 0.00243 0.00112 3.36949 A1 1.92054 -0.00006 -0.00010 -0.00070 -0.00081 1.91973 A2 1.96420 0.00012 0.00141 -0.00017 0.00124 1.96544 A3 1.92511 0.00008 0.00038 0.00025 0.00063 1.92574 A4 1.88729 -0.00002 -0.00090 0.00075 -0.00015 1.88715 A5 1.88437 -0.00004 -0.00047 -0.00001 -0.00048 1.88388 A6 1.87998 -0.00009 -0.00042 -0.00009 -0.00051 1.87947 A7 2.15852 -0.00010 -0.00056 0.00002 -0.00055 2.15798 A8 2.14681 -0.00005 -0.00024 -0.00044 -0.00068 2.14613 A9 1.98100 -0.00011 0.00022 -0.00077 -0.00051 1.98049 A10 1.99161 0.00020 -0.00043 0.00072 0.00031 1.99192 A11 1.96694 0.00021 0.00136 0.00101 0.00239 1.96933 A12 2.15852 -0.00010 -0.00056 0.00002 -0.00055 2.15798 A13 1.99161 0.00020 -0.00043 0.00072 0.00031 1.99192 A14 1.98100 -0.00011 0.00022 -0.00077 -0.00051 1.98049 A15 2.14681 -0.00005 -0.00024 -0.00044 -0.00068 2.14613 A16 1.96694 0.00021 0.00136 0.00101 0.00239 1.96933 A17 1.92054 -0.00006 -0.00010 -0.00070 -0.00081 1.91973 A18 1.92511 0.00008 0.00038 0.00025 0.00063 1.92574 A19 1.96420 0.00012 0.00141 -0.00017 0.00124 1.96544 A20 1.88437 -0.00004 -0.00047 -0.00001 -0.00048 1.88388 A21 1.88729 -0.00002 -0.00090 0.00075 -0.00015 1.88715 A22 1.87998 -0.00009 -0.00042 -0.00009 -0.00051 1.87947 A23 2.05829 0.00008 0.00224 -0.00105 0.00118 2.05947 A24 2.09646 -0.00019 -0.00198 0.00023 -0.00174 2.09472 A25 2.05829 0.00008 0.00224 -0.00105 0.00118 2.05947 A26 2.09646 -0.00019 -0.00198 0.00023 -0.00174 2.09472 A27 1.94401 0.00006 -0.00088 0.00099 0.00012 1.94412 D1 -1.46785 -0.00013 -0.01824 -0.00046 -0.01869 -1.48654 D2 -2.73784 0.00007 -0.01689 -0.00025 -0.01714 -2.75498 D3 1.07318 -0.00008 -0.01961 -0.00030 -0.01992 1.05326 D4 0.63822 -0.00012 -0.01851 -0.00011 -0.01861 0.61961 D5 -0.63177 0.00008 -0.01717 0.00011 -0.01706 -0.64883 D6 -3.10394 -0.00006 -0.01988 0.00006 -0.01983 -3.12377 D7 2.73817 -0.00009 -0.01783 -0.00016 -0.01798 2.72019 D8 1.46818 0.00010 -0.01649 0.00006 -0.01644 1.45175 D9 -1.00399 -0.00004 -0.01920 0.00000 -0.01921 -1.02319 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.53782 -0.00004 -0.00121 -0.00029 -0.00148 2.53633 D12 -2.53782 0.00004 0.00121 0.00029 0.00148 -2.53633 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.42861 -0.00001 0.00136 -0.00064 0.00073 -2.42788 D15 0.04431 -0.00007 0.00008 -0.00001 0.00008 0.04440 D16 0.04828 0.00003 0.00371 -0.00118 0.00252 0.05080 D17 2.52120 -0.00003 0.00243 -0.00055 0.00187 2.52308 D18 1.46785 0.00013 0.01824 0.00046 0.01869 1.48654 D19 -2.73817 0.00009 0.01783 0.00016 0.01798 -2.72019 D20 -0.63822 0.00012 0.01851 0.00011 0.01861 -0.61961 D21 -1.07318 0.00008 0.01961 0.00030 0.01992 -1.05326 D22 1.00399 0.00004 0.01920 -0.00000 0.01921 1.02319 D23 3.10394 0.00006 0.01988 -0.00006 0.01983 3.12377 D24 2.73784 -0.00007 0.01689 0.00025 0.01714 2.75498 D25 -1.46818 -0.00010 0.01649 -0.00006 0.01644 -1.45175 D26 0.63177 -0.00008 0.01717 -0.00011 0.01706 0.64883 D27 2.42861 0.00001 -0.00136 0.00064 -0.00073 2.42788 D28 -0.04431 0.00007 -0.00008 0.00001 -0.00008 -0.04440 D29 -0.04828 -0.00003 -0.00371 0.00118 -0.00252 -0.05080 D30 -2.52120 0.00003 -0.00243 0.00055 -0.00187 -2.52308 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.034969 0.001800 NO RMS Displacement 0.009816 0.001200 NO Predicted change in Energy=-5.145048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080497 -0.022797 -0.026682 2 6 0 0.046368 -0.005623 1.481873 3 6 0 1.389792 -0.005623 2.221595 4 6 0 2.732420 -0.022797 1.522177 5 1 0 3.031448 0.998572 1.259934 6 1 0 3.500567 -0.440262 2.182692 7 1 0 2.721703 -0.619204 0.607262 8 1 0 1.389287 0.570686 3.145034 9 6 0 0.481793 -1.204655 2.280859 10 17 0 -0.366178 -1.541275 3.820877 11 17 0 0.940463 -2.712975 1.447860 12 1 0 -0.733707 0.570686 1.976062 13 1 0 -0.018779 0.998572 -0.419595 14 1 0 0.698376 -0.619204 -0.506830 15 1 0 -1.049386 -0.440262 -0.322623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513978 0.000000 3 C 2.686409 1.533616 0.000000 4 C 3.211147 2.686409 1.513978 0.000000 5 H 3.518917 3.157272 2.151333 1.096077 0.000000 6 H 4.228430 3.551274 2.155410 1.095721 1.772512 7 H 2.934264 2.880771 2.180948 1.092193 1.771757 8 H 3.545739 2.213971 1.088518 2.188582 2.536411 9 C 2.652868 1.505208 1.505208 2.652868 3.520971 10 Cl 4.146216 2.828315 2.828315 4.146216 4.955110 11 Cl 3.233217 2.851371 2.851371 3.233217 4.264167 12 H 2.188582 1.088518 2.213971 3.545739 3.856464 13 H 1.096077 2.151333 3.157272 3.518917 3.482054 14 H 1.092193 2.180948 2.880771 2.934264 3.343932 15 H 1.095721 2.155410 3.551274 4.228430 4.607378 6 7 8 9 10 6 H 0.000000 7 H 1.766530 0.000000 8 H 2.530933 3.103459 0.000000 9 C 3.115594 2.856724 2.173057 0.000000 10 Cl 4.341382 4.551103 2.828215 1.789978 0.000000 11 Cl 3.501333 2.874595 3.723476 1.783058 2.951508 12 H 4.358186 3.902474 2.423550 2.173057 2.828215 13 H 4.607378 3.343932 3.856464 3.520971 4.955110 14 H 3.888164 2.309773 3.902474 2.856724 4.551103 15 H 5.194100 3.888164 4.358186 3.115594 4.341382 11 12 13 14 15 11 Cl 0.000000 12 H 3.723476 0.000000 13 H 4.264167 2.536411 0.000000 14 H 2.874595 3.103459 1.771757 0.000000 15 H 3.501333 2.530933 1.772512 1.766530 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091669 -1.388937 1.605574 2 6 0 -1.091669 -0.128540 0.766808 3 6 0 -1.091669 -0.128540 -0.766808 4 6 0 -1.091669 -1.388937 -1.605574 5 1 0 -2.118039 -1.748939 -1.741027 6 1 0 -0.671408 -1.186551 -2.597050 7 1 0 -0.506167 -2.193272 -1.154887 8 1 0 -1.656900 0.688400 -1.211775 9 6 0 0.113926 0.344954 -0.000000 10 17 0 0.474470 2.098246 -0.000000 11 17 0 1.609149 -0.626439 0.000000 12 1 0 -1.656900 0.688400 1.211775 13 1 0 -2.118039 -1.748939 1.741027 14 1 0 -0.506167 -2.193272 1.154887 15 1 0 -0.671408 -1.186551 2.597050 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0505953 1.3973407 1.2464345 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.9572248985 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.54D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000986 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.71057160 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056542 -0.000000410 -0.000063268 2 6 0.000012388 -0.000043707 0.000191238 3 6 -0.000168228 -0.000043707 0.000091787 4 6 0.000023231 -0.000000410 -0.000081610 5 1 0.000012234 0.000003029 0.000018475 6 1 0.000006850 -0.000009415 -0.000006620 7 1 0.000017118 0.000009970 0.000017346 8 1 0.000090564 -0.000006166 -0.000009472 9 6 0.000017269 0.000171532 -0.000031363 10 17 -0.000003521 0.000013683 0.000006394 11 17 0.000020007 -0.000091818 -0.000036335 12 1 -0.000040420 -0.000006166 -0.000081595 13 1 -0.000022154 0.000003029 -0.000000460 14 1 -0.000023811 0.000009970 -0.000005190 15 1 0.000001931 -0.000009415 -0.000009328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191238 RMS 0.000058152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100179 RMS 0.000028175 Search for a local minimum. Step number 7 out of a maximum of 82 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 2 3 4 5 6 7 DE= -9.02D-06 DEPred=-5.15D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 8.4853D-01 2.3493D-01 Trust test= 1.75D+00 RLast= 7.83D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00455 0.01517 0.02310 0.02426 Eigenvalues --- 0.03370 0.04026 0.04299 0.05446 0.05463 Eigenvalues --- 0.05702 0.05721 0.08441 0.09949 0.12772 Eigenvalues --- 0.15490 0.15903 0.16000 0.16000 0.16000 Eigenvalues --- 0.16047 0.16384 0.16570 0.23317 0.23326 Eigenvalues --- 0.25721 0.26534 0.27731 0.28353 0.30029 Eigenvalues --- 0.31018 0.31996 0.32070 0.32309 0.32373 Eigenvalues --- 0.32679 0.33490 0.34338 0.34621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-8.72045524D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24350 -0.19276 -0.15670 0.11931 -0.01335 Iteration 1 RMS(Cart)= 0.00214309 RMS(Int)= 0.00000399 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 ClnCor: largest displacement from symmetrization is 1.45D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 0.00008 0.00012 0.00012 0.00025 2.86125 R2 2.07129 0.00000 0.00006 -0.00005 0.00001 2.07129 R3 2.06395 -0.00002 -0.00005 -0.00003 -0.00009 2.06386 R4 2.07061 0.00000 0.00018 -0.00014 0.00004 2.07065 R5 2.89811 0.00002 0.00128 -0.00096 0.00033 2.89844 R6 2.84443 -0.00006 -0.00037 0.00007 -0.00030 2.84413 R7 2.05700 -0.00001 -0.00006 0.00000 -0.00005 2.05695 R8 2.86100 0.00008 0.00012 0.00012 0.00025 2.86125 R9 2.05700 -0.00001 -0.00006 0.00000 -0.00005 2.05695 R10 2.84443 -0.00006 -0.00037 0.00007 -0.00030 2.84413 R11 2.07129 0.00000 0.00006 -0.00005 0.00001 2.07129 R12 2.07061 0.00000 0.00018 -0.00014 0.00004 2.07065 R13 2.06395 -0.00002 -0.00005 -0.00003 -0.00009 2.06386 R14 3.38257 0.00000 -0.00045 0.00036 -0.00010 3.38247 R15 3.36949 0.00010 0.00030 0.00034 0.00064 3.37013 A1 1.91973 -0.00000 -0.00035 0.00026 -0.00009 1.91965 A2 1.96544 0.00002 0.00046 -0.00015 0.00032 1.96576 A3 1.92574 0.00000 0.00032 -0.00031 0.00001 1.92575 A4 1.88715 -0.00000 -0.00003 0.00012 0.00009 1.88723 A5 1.88388 -0.00001 -0.00021 0.00005 -0.00016 1.88373 A6 1.87947 -0.00002 -0.00022 0.00003 -0.00019 1.87928 A7 2.15798 -0.00002 -0.00027 -0.00011 -0.00038 2.15759 A8 2.14613 0.00001 -0.00031 0.00025 -0.00006 2.14608 A9 1.98049 -0.00005 -0.00027 -0.00018 -0.00045 1.98004 A10 1.99192 0.00006 0.00067 0.00023 0.00090 1.99282 A11 1.96933 0.00004 0.00061 -0.00021 0.00039 1.96972 A12 2.15798 -0.00002 -0.00027 -0.00011 -0.00038 2.15759 A13 1.99192 0.00006 0.00067 0.00023 0.00090 1.99282 A14 1.98049 -0.00005 -0.00027 -0.00018 -0.00045 1.98004 A15 2.14613 0.00001 -0.00031 0.00025 -0.00006 2.14608 A16 1.96933 0.00004 0.00061 -0.00021 0.00039 1.96972 A17 1.91973 -0.00000 -0.00035 0.00026 -0.00009 1.91965 A18 1.92574 0.00000 0.00032 -0.00031 0.00001 1.92575 A19 1.96544 0.00002 0.00046 -0.00015 0.00032 1.96576 A20 1.88388 -0.00001 -0.00021 0.00005 -0.00016 1.88373 A21 1.88715 -0.00000 -0.00003 0.00012 0.00009 1.88723 A22 1.87947 -0.00002 -0.00022 0.00003 -0.00019 1.87928 A23 2.05947 0.00001 0.00020 -0.00020 0.00000 2.05947 A24 2.09472 -0.00002 -0.00035 0.00027 -0.00008 2.09464 A25 2.05947 0.00001 0.00020 -0.00020 0.00000 2.05947 A26 2.09472 -0.00002 -0.00035 0.00027 -0.00008 2.09464 A27 1.94412 0.00001 -0.00008 0.00007 -0.00001 1.94412 D1 -1.48654 -0.00003 -0.00405 0.00001 -0.00404 -1.49058 D2 -2.75498 -0.00000 -0.00334 -0.00033 -0.00367 -2.75865 D3 1.05326 -0.00001 -0.00360 -0.00002 -0.00362 1.04964 D4 0.61961 -0.00001 -0.00402 0.00025 -0.00378 0.61583 D5 -0.64883 0.00001 -0.00331 -0.00009 -0.00340 -0.65223 D6 -3.12377 0.00000 -0.00358 0.00022 -0.00336 -3.12713 D7 2.72019 -0.00002 -0.00377 -0.00003 -0.00380 2.71638 D8 1.45175 0.00001 -0.00306 -0.00037 -0.00343 1.44832 D9 -1.02319 -0.00000 -0.00333 -0.00006 -0.00338 -1.02658 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.53633 -0.00002 0.00016 -0.00016 0.00001 2.53634 D12 -2.53633 0.00002 -0.00016 0.00016 -0.00001 -2.53634 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 -2.42788 -0.00001 0.00004 -0.00045 -0.00042 -2.42830 D15 0.04440 -0.00002 -0.00036 -0.00019 -0.00056 0.04384 D16 0.05080 -0.00003 0.00001 -0.00075 -0.00075 0.05005 D17 2.52308 -0.00004 -0.00039 -0.00049 -0.00088 2.52219 D18 1.48654 0.00003 0.00405 -0.00001 0.00404 1.49058 D19 -2.72019 0.00002 0.00377 0.00003 0.00380 -2.71638 D20 -0.61961 0.00001 0.00402 -0.00025 0.00378 -0.61583 D21 -1.05326 0.00001 0.00360 0.00002 0.00362 -1.04964 D22 1.02319 0.00000 0.00333 0.00006 0.00338 1.02658 D23 3.12377 -0.00000 0.00358 -0.00022 0.00336 3.12713 D24 2.75498 0.00000 0.00334 0.00033 0.00367 2.75865 D25 -1.45175 -0.00001 0.00306 0.00037 0.00343 -1.44832 D26 0.64883 -0.00001 0.00331 0.00009 0.00340 0.65223 D27 2.42788 0.00001 -0.00004 0.00045 0.00042 2.42830 D28 -0.04440 0.00002 0.00036 0.00019 0.00056 -0.04384 D29 -0.05080 0.00003 -0.00001 0.00075 0.00075 -0.05005 D30 -2.52308 0.00004 0.00039 0.00049 0.00088 -2.52219 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007131 0.001800 NO RMS Displacement 0.002143 0.001200 NO Predicted change in Energy=-4.257095D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080115 -0.023066 -0.026703 2 6 0 0.046186 -0.005405 1.482024 3 6 0 1.389762 -0.005405 2.221829 4 6 0 2.732234 -0.023066 1.521844 5 1 0 3.033195 0.998571 1.262860 6 1 0 3.499808 -0.444035 2.180830 7 1 0 2.720391 -0.616587 0.605124 8 1 0 1.390300 0.570959 3.145202 9 6 0 0.481503 -1.204028 2.281386 10 17 0 -0.366499 -1.540039 3.821461 11 17 0 0.940006 -2.712968 1.448690 12 1 0 -0.734391 0.570959 1.975296 13 1 0 -0.022187 0.998571 -0.419507 14 1 0 0.700885 -0.616587 -0.506865 15 1 0 -1.047408 -0.444035 -0.322977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514108 0.000000 3 C 2.686401 1.533788 0.000000 4 C 3.210500 2.686401 1.514108 0.000000 5 H 3.521281 3.158833 2.151386 1.096081 0.000000 6 H 4.226852 3.550807 2.155545 1.095741 1.772431 7 H 2.931605 2.879908 2.181251 1.092147 1.771779 8 H 3.546261 2.214723 1.088491 2.188365 2.534791 9 C 2.652803 1.505051 1.505051 2.652803 3.521359 10 Cl 4.146274 2.828140 2.828140 4.146274 4.954685 11 Cl 3.233111 2.851477 2.851477 3.233111 4.265149 12 H 2.188365 1.088491 2.214723 3.546261 3.858124 13 H 1.096081 2.151386 3.158833 3.521281 3.487939 14 H 1.092147 2.181251 2.879908 2.931605 3.343701 15 H 1.095741 2.155545 3.550807 4.226852 4.609481 6 7 8 9 10 6 H 0.000000 7 H 1.766385 0.000000 8 H 2.531847 3.103450 0.000000 9 C 3.114140 2.857894 2.173170 0.000000 10 Cl 4.340648 4.552634 2.828424 1.789928 0.000000 11 Cl 3.498096 2.876836 3.723586 1.783397 2.951738 12 H 4.359002 3.901686 2.425488 2.173170 2.828424 13 H 4.609481 3.343701 3.858124 3.521359 4.954685 14 H 3.884257 2.305412 3.901686 2.857894 4.552634 15 H 5.190976 3.884257 4.359002 3.114140 4.340648 11 12 13 14 15 11 Cl 0.000000 12 H 3.723586 0.000000 13 H 4.265149 2.534791 0.000000 14 H 2.876836 3.103450 1.771779 0.000000 15 H 3.498096 2.531847 1.772431 1.766385 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091626 -1.389134 1.605250 2 6 0 -1.091626 -0.128307 0.766894 3 6 0 -1.091626 -0.128307 -0.766894 4 6 0 -1.091626 -1.389134 -1.605250 5 1 0 -2.118374 -1.746818 -1.743969 6 1 0 -0.667798 -1.188019 -2.595488 7 1 0 -0.509331 -2.194690 -1.152706 8 1 0 -1.656607 0.688287 -1.212744 9 6 0 0.113747 0.345114 -0.000000 10 17 0 0.474351 2.098341 -0.000000 11 17 0 1.609223 -0.626512 0.000000 12 1 0 -1.656607 0.688287 1.212744 13 1 0 -2.118374 -1.746818 1.743969 14 1 0 -0.509331 -2.194690 1.152706 15 1 0 -0.667798 -1.188019 2.595488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506414 1.3973749 1.2463382 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.9485195662 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.54D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.71057210 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008260 -0.000000686 -0.000029511 2 6 0.000054745 -0.000002501 0.000091746 3 6 -0.000106801 -0.000002501 0.000002794 4 6 0.000029355 -0.000000686 -0.000008799 5 1 -0.000005866 -0.000003217 0.000003467 6 1 -0.000004919 -0.000002743 0.000003226 7 1 -0.000001717 -0.000002092 0.000000101 8 1 0.000022491 0.000007682 0.000002021 9 6 0.000042266 0.000003747 -0.000076761 10 17 -0.000003703 0.000012145 0.000006725 11 17 -0.000004799 -0.000008780 0.000008716 12 1 -0.000013734 0.000007682 -0.000017925 13 1 0.000000207 -0.000003217 0.000006811 14 1 0.000000832 -0.000002092 0.000001505 15 1 -0.000000097 -0.000002743 0.000005882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106801 RMS 0.000027546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040625 RMS 0.000011245 Search for a local minimum. Step number 8 out of a maximum of 82 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 2 3 4 5 6 7 8 DE= -4.98D-07 DEPred=-4.26D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.56D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00455 0.01517 0.02343 0.02426 Eigenvalues --- 0.03028 0.04028 0.04301 0.05444 0.05451 Eigenvalues --- 0.05694 0.05721 0.08441 0.09889 0.12199 Eigenvalues --- 0.15513 0.15903 0.16000 0.16000 0.16000 Eigenvalues --- 0.16065 0.16433 0.16517 0.23316 0.23528 Eigenvalues --- 0.25093 0.25820 0.27850 0.28251 0.30029 Eigenvalues --- 0.30556 0.31996 0.32123 0.32309 0.32373 Eigenvalues --- 0.32507 0.33515 0.34338 0.34561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-5.48061441D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15160 -0.10721 -0.10558 0.08604 -0.01668 RFO-DIIS coefs: -0.00817 Iteration 1 RMS(Cart)= 0.00019996 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 7.60D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86125 0.00002 0.00001 0.00007 0.00008 2.86133 R2 2.07129 -0.00001 -0.00002 0.00001 -0.00001 2.07128 R3 2.06386 0.00000 -0.00002 0.00002 -0.00000 2.06386 R4 2.07065 -0.00000 -0.00000 0.00001 0.00000 2.07065 R5 2.89844 -0.00004 -0.00001 -0.00015 -0.00017 2.89827 R6 2.84413 -0.00002 -0.00006 -0.00004 -0.00010 2.84403 R7 2.05695 0.00001 -0.00001 0.00003 0.00002 2.05696 R8 2.86125 0.00002 0.00001 0.00007 0.00008 2.86133 R9 2.05695 0.00001 -0.00001 0.00003 0.00002 2.05696 R10 2.84413 -0.00002 -0.00006 -0.00004 -0.00010 2.84403 R11 2.07129 -0.00001 -0.00002 0.00001 -0.00001 2.07128 R12 2.07065 -0.00000 -0.00000 0.00001 0.00000 2.07065 R13 2.06386 0.00000 -0.00002 0.00002 -0.00000 2.06386 R14 3.38247 0.00001 0.00005 -0.00002 0.00002 3.38249 R15 3.37013 0.00000 0.00023 -0.00017 0.00006 3.37020 A1 1.91965 -0.00001 -0.00005 0.00001 -0.00004 1.91960 A2 1.96576 -0.00000 0.00002 0.00001 0.00003 1.96579 A3 1.92575 -0.00001 0.00001 -0.00007 -0.00006 1.92569 A4 1.88723 0.00000 0.00006 -0.00001 0.00005 1.88728 A5 1.88373 0.00001 -0.00001 0.00004 0.00003 1.88376 A6 1.87928 0.00000 -0.00003 0.00003 0.00000 1.87928 A7 2.15759 0.00001 -0.00001 0.00004 0.00003 2.15762 A8 2.14608 -0.00002 -0.00004 -0.00009 -0.00013 2.14595 A9 1.98004 -0.00001 -0.00011 -0.00005 -0.00016 1.97988 A10 1.99282 0.00000 0.00019 0.00001 0.00020 1.99301 A11 1.96972 0.00003 0.00005 0.00011 0.00016 1.96988 A12 2.15759 0.00001 -0.00001 0.00004 0.00003 2.15762 A13 1.99282 0.00000 0.00019 0.00001 0.00020 1.99301 A14 1.98004 -0.00001 -0.00011 -0.00005 -0.00016 1.97988 A15 2.14608 -0.00002 -0.00004 -0.00009 -0.00013 2.14595 A16 1.96972 0.00003 0.00005 0.00011 0.00016 1.96988 A17 1.91965 -0.00001 -0.00005 0.00001 -0.00004 1.91960 A18 1.92575 -0.00001 0.00001 -0.00007 -0.00006 1.92569 A19 1.96576 -0.00000 0.00002 0.00001 0.00003 1.96579 A20 1.88373 0.00001 -0.00001 0.00004 0.00003 1.88376 A21 1.88723 0.00000 0.00006 -0.00001 0.00005 1.88728 A22 1.87928 0.00000 -0.00003 0.00003 0.00000 1.87928 A23 2.05947 -0.00002 -0.00008 -0.00004 -0.00012 2.05935 A24 2.09464 0.00002 0.00003 0.00010 0.00013 2.09477 A25 2.05947 -0.00002 -0.00008 -0.00004 -0.00012 2.05935 A26 2.09464 0.00002 0.00003 0.00010 0.00013 2.09477 A27 1.94412 -0.00000 0.00005 -0.00006 -0.00000 1.94411 D1 -1.49058 -0.00000 -0.00039 0.00001 -0.00038 -1.49097 D2 -2.75865 -0.00000 -0.00036 0.00000 -0.00035 -2.75900 D3 1.04964 0.00000 -0.00022 0.00001 -0.00021 1.04943 D4 0.61583 -0.00000 -0.00034 0.00000 -0.00033 0.61550 D5 -0.65223 0.00000 -0.00030 -0.00000 -0.00030 -0.65254 D6 -3.12713 0.00000 -0.00017 0.00000 -0.00016 -3.12729 D7 2.71638 -0.00000 -0.00035 -0.00001 -0.00036 2.71603 D8 1.44832 -0.00000 -0.00031 -0.00001 -0.00033 1.44799 D9 -1.02658 0.00000 -0.00018 -0.00001 -0.00019 -1.02676 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.53634 -0.00000 0.00008 -0.00002 0.00006 2.53640 D12 -2.53634 0.00000 -0.00008 0.00002 -0.00006 -2.53640 D13 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D14 -2.42830 0.00000 -0.00006 0.00004 -0.00001 -2.42832 D15 0.04384 0.00001 -0.00003 0.00003 -0.00001 0.04383 D16 0.05005 -0.00001 -0.00025 -0.00001 -0.00026 0.04979 D17 2.52219 -0.00001 -0.00022 -0.00003 -0.00025 2.52194 D18 1.49058 0.00000 0.00039 -0.00001 0.00038 1.49097 D19 -2.71638 0.00000 0.00035 0.00001 0.00036 -2.71603 D20 -0.61583 0.00000 0.00034 -0.00000 0.00033 -0.61550 D21 -1.04964 -0.00000 0.00022 -0.00001 0.00021 -1.04943 D22 1.02658 -0.00000 0.00018 0.00001 0.00019 1.02676 D23 3.12713 -0.00000 0.00017 -0.00000 0.00016 3.12729 D24 2.75865 0.00000 0.00036 -0.00000 0.00035 2.75900 D25 -1.44832 0.00000 0.00031 0.00001 0.00033 -1.44799 D26 0.65223 -0.00000 0.00030 0.00000 0.00030 0.65254 D27 2.42830 -0.00000 0.00006 -0.00004 0.00001 2.42832 D28 -0.04384 -0.00001 0.00003 -0.00003 0.00001 -0.04383 D29 -0.05005 0.00001 0.00025 0.00001 0.00026 -0.04979 D30 -2.52219 0.00001 0.00022 0.00003 0.00025 -2.52194 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000701 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-2.695974D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5051 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0885 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5141 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0885 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5051 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,10) 1.7899 -DE/DX = 0.0 ! ! R15 R(9,11) 1.7834 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.9876 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.6297 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.3372 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1306 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9297 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.621 -DE/DX = 0.0 ! ! A8 A(1,2,9) 122.9611 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.448 -DE/DX = 0.0 ! ! A10 A(3,2,12) 114.1799 -DE/DX = 0.0 ! ! A11 A(9,2,12) 112.8568 -DE/DX = 0.0 ! ! A12 A(2,3,4) 123.621 -DE/DX = 0.0 ! ! A13 A(2,3,8) 114.1799 -DE/DX = 0.0 ! ! A14 A(4,3,8) 113.448 -DE/DX = 0.0 ! ! A15 A(4,3,9) 122.9611 -DE/DX = 0.0 ! ! A16 A(8,3,9) 112.8568 -DE/DX = 0.0 ! ! A17 A(3,4,5) 109.9876 -DE/DX = 0.0 ! ! A18 A(3,4,6) 110.3372 -DE/DX = 0.0 ! ! A19 A(3,4,7) 112.6297 -DE/DX = 0.0 ! ! A20 A(5,4,6) 107.9297 -DE/DX = 0.0 ! ! A21 A(5,4,7) 108.1306 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.675 -DE/DX = 0.0 ! ! A23 A(2,9,10) 117.9989 -DE/DX = 0.0 ! ! A24 A(2,9,11) 120.014 -DE/DX = 0.0 ! ! A25 A(3,9,10) 117.9989 -DE/DX = 0.0 ! ! A26 A(3,9,11) 120.014 -DE/DX = 0.0 ! ! A27 A(10,9,11) 111.3897 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -85.4042 -DE/DX = 0.0 ! ! D2 D(13,1,2,9) -158.059 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 60.14 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 35.2845 -DE/DX = 0.0 ! ! D5 D(14,1,2,9) -37.3702 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -179.1712 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 155.6374 -DE/DX = 0.0 ! ! D8 D(15,1,2,9) 82.9826 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -58.8184 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 145.3216 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -145.3216 -DE/DX = 0.0 ! ! D13 D(12,2,3,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,9,10) -139.1314 -DE/DX = 0.0 ! ! D15 D(1,2,9,11) 2.5118 -DE/DX = 0.0 ! ! D16 D(12,2,9,10) 2.8679 -DE/DX = 0.0 ! ! D17 D(12,2,9,11) 144.511 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 85.4042 -DE/DX = 0.0 ! ! D19 D(2,3,4,6) -155.6374 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -35.2845 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) -60.14 -DE/DX = 0.0 ! ! D22 D(8,3,4,6) 58.8184 -DE/DX = 0.0 ! ! D23 D(8,3,4,7) 179.1712 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 158.059 -DE/DX = 0.0 ! ! D25 D(9,3,4,6) -82.9826 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 37.3702 -DE/DX = 0.0 ! ! D27 D(4,3,9,10) 139.1314 -DE/DX = 0.0 ! ! D28 D(4,3,9,11) -2.5118 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -2.8679 -DE/DX = 0.0 ! ! D30 D(8,3,9,11) -144.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080115 -0.023066 -0.026703 2 6 0 0.046186 -0.005405 1.482024 3 6 0 1.389762 -0.005405 2.221829 4 6 0 2.732234 -0.023066 1.521844 5 1 0 3.033195 0.998571 1.262860 6 1 0 3.499808 -0.444035 2.180830 7 1 0 2.720391 -0.616587 0.605124 8 1 0 1.390300 0.570959 3.145202 9 6 0 0.481503 -1.204028 2.281386 10 17 0 -0.366499 -1.540039 3.821461 11 17 0 0.940006 -2.712968 1.448690 12 1 0 -0.734391 0.570959 1.975296 13 1 0 -0.022187 0.998571 -0.419507 14 1 0 0.700885 -0.616587 -0.506865 15 1 0 -1.047408 -0.444035 -0.322977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514108 0.000000 3 C 2.686401 1.533788 0.000000 4 C 3.210500 2.686401 1.514108 0.000000 5 H 3.521281 3.158833 2.151386 1.096081 0.000000 6 H 4.226852 3.550807 2.155545 1.095741 1.772431 7 H 2.931605 2.879908 2.181251 1.092147 1.771779 8 H 3.546261 2.214723 1.088491 2.188365 2.534791 9 C 2.652803 1.505051 1.505051 2.652803 3.521359 10 Cl 4.146274 2.828140 2.828140 4.146274 4.954685 11 Cl 3.233111 2.851477 2.851477 3.233111 4.265149 12 H 2.188365 1.088491 2.214723 3.546261 3.858124 13 H 1.096081 2.151386 3.158833 3.521281 3.487939 14 H 1.092147 2.181251 2.879908 2.931605 3.343701 15 H 1.095741 2.155545 3.550807 4.226852 4.609481 6 7 8 9 10 6 H 0.000000 7 H 1.766385 0.000000 8 H 2.531847 3.103450 0.000000 9 C 3.114140 2.857894 2.173170 0.000000 10 Cl 4.340648 4.552634 2.828424 1.789928 0.000000 11 Cl 3.498096 2.876836 3.723586 1.783397 2.951738 12 H 4.359002 3.901686 2.425488 2.173170 2.828424 13 H 4.609481 3.343701 3.858124 3.521359 4.954685 14 H 3.884257 2.305412 3.901686 2.857894 4.552634 15 H 5.190976 3.884257 4.359002 3.114140 4.340648 11 12 13 14 15 11 Cl 0.000000 12 H 3.723586 0.000000 13 H 4.265149 2.534791 0.000000 14 H 2.876836 3.103450 1.771779 0.000000 15 H 3.498096 2.531847 1.772431 1.766385 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091626 -1.389134 1.605250 2 6 0 -1.091626 -0.128307 0.766894 3 6 0 -1.091626 -0.128307 -0.766894 4 6 0 -1.091626 -1.389134 -1.605250 5 1 0 -2.118374 -1.746818 -1.743969 6 1 0 -0.667798 -1.188019 -2.595488 7 1 0 -0.509331 -2.194690 -1.152706 8 1 0 -1.656607 0.688287 -1.212744 9 6 0 0.113747 0.345114 0.000000 10 17 0 0.474351 2.098341 0.000000 11 17 0 1.609223 -0.626512 0.000000 12 1 0 -1.656607 0.688287 1.212744 13 1 0 -2.118374 -1.746818 1.743969 14 1 0 -0.509331 -2.194690 1.152706 15 1 0 -0.667798 -1.188019 2.595488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506414 1.3973749 1.2463382 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54995-101.54597 -10.30526 -10.21929 -10.21907 Alpha occ. eigenvalues -- -10.19308 -10.19307 -9.46630 -9.46238 -7.23056 Alpha occ. eigenvalues -- -7.22664 -7.22039 -7.22006 -7.21647 -7.21614 Alpha occ. eigenvalues -- -0.92867 -0.82868 -0.82007 -0.74203 -0.70925 Alpha occ. eigenvalues -- -0.57078 -0.56585 -0.51192 -0.46632 -0.43707 Alpha occ. eigenvalues -- -0.43691 -0.40586 -0.40245 -0.39059 -0.37969 Alpha occ. eigenvalues -- -0.35713 -0.34806 -0.31433 -0.30091 -0.28895 Alpha occ. eigenvalues -- -0.26914 Alpha virt. eigenvalues -- -0.00044 0.01941 0.09644 0.11225 0.12132 Alpha virt. eigenvalues -- 0.13613 0.14485 0.16053 0.17137 0.18193 Alpha virt. eigenvalues -- 0.19454 0.20805 0.23165 0.25340 0.31010 Alpha virt. eigenvalues -- 0.33826 0.39798 0.41251 0.42663 0.43072 Alpha virt. eigenvalues -- 0.45529 0.46951 0.47358 0.49549 0.52720 Alpha virt. eigenvalues -- 0.54493 0.54891 0.56993 0.60581 0.63884 Alpha virt. eigenvalues -- 0.67009 0.67585 0.68818 0.70897 0.71864 Alpha virt. eigenvalues -- 0.73497 0.81106 0.83386 0.84465 0.86327 Alpha virt. eigenvalues -- 0.86523 0.87136 0.87372 0.88458 0.88698 Alpha virt. eigenvalues -- 0.90274 0.92031 0.93055 0.93066 0.96180 Alpha virt. eigenvalues -- 1.00506 1.05786 1.07741 1.08130 1.08436 Alpha virt. eigenvalues -- 1.08934 1.15373 1.25967 1.32250 1.40173 Alpha virt. eigenvalues -- 1.52946 1.61024 1.65475 1.67031 1.69798 Alpha virt. eigenvalues -- 1.73529 1.83593 1.90500 1.95536 1.97930 Alpha virt. eigenvalues -- 2.02159 2.02714 2.08476 2.14323 2.15025 Alpha virt. eigenvalues -- 2.25795 2.27346 2.31686 2.33896 2.36452 Alpha virt. eigenvalues -- 2.39004 2.57237 2.61541 2.61811 2.75216 Alpha virt. eigenvalues -- 2.77602 4.00150 4.19206 4.24591 4.29441 Alpha virt. eigenvalues -- 4.34608 4.46824 4.54816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041631 0.381362 -0.026436 -0.007271 0.000757 0.000092 2 C 0.381362 5.115783 0.259588 -0.026436 -0.004173 0.004522 3 C -0.026436 0.259588 5.115783 0.381362 -0.030090 -0.031877 4 C -0.007271 -0.026436 0.381362 5.041631 0.369822 0.375509 5 H 0.000757 -0.004173 -0.030090 0.369822 0.564475 -0.031482 6 H 0.000092 0.004522 -0.031877 0.375509 -0.031482 0.551324 7 H 0.001387 -0.003712 -0.030914 0.378048 -0.029021 -0.028669 8 H 0.002446 -0.024646 0.376145 -0.034205 -0.002924 -0.002049 9 C -0.028010 0.207368 0.207368 -0.028010 0.005234 -0.004883 10 Cl 0.002622 -0.047901 -0.047901 0.002622 -0.000116 0.000267 11 Cl -0.004887 -0.049958 -0.049958 -0.004887 0.000171 0.001607 12 H -0.034205 0.376145 -0.024646 0.002446 0.000115 -0.000088 13 H 0.369822 -0.030090 -0.004173 0.000757 -0.000051 -0.000016 14 H 0.378048 -0.030914 -0.003712 0.001387 0.000161 -0.000083 15 H 0.375509 -0.031877 0.004522 0.000092 -0.000016 0.000001 7 8 9 10 11 12 1 C 0.001387 0.002446 -0.028010 0.002622 -0.004887 -0.034205 2 C -0.003712 -0.024646 0.207368 -0.047901 -0.049958 0.376145 3 C -0.030914 0.376145 0.207368 -0.047901 -0.049958 -0.024646 4 C 0.378048 -0.034205 -0.028010 0.002622 -0.004887 0.002446 5 H -0.029021 -0.002924 0.005234 -0.000116 0.000171 0.000115 6 H -0.028669 -0.002049 -0.004883 0.000267 0.001607 -0.000088 7 H 0.542043 0.004264 -0.005219 -0.000007 0.003921 -0.000093 8 H 0.004264 0.543086 -0.028197 -0.001991 0.002315 -0.007933 9 C -0.005219 -0.028197 5.443783 0.233204 0.241683 -0.028197 10 Cl -0.000007 -0.001991 0.233204 16.940279 -0.064172 -0.001991 11 Cl 0.003921 0.002315 0.241683 -0.064172 16.917868 0.002315 12 H -0.000093 -0.007933 -0.028197 -0.001991 0.002315 0.543086 13 H 0.000161 0.000115 0.005234 -0.000116 0.000171 -0.002924 14 H 0.002669 -0.000093 -0.005219 -0.000007 0.003921 0.004264 15 H -0.000083 -0.000088 -0.004883 0.000267 0.001607 -0.002049 13 14 15 1 C 0.369822 0.378048 0.375509 2 C -0.030090 -0.030914 -0.031877 3 C -0.004173 -0.003712 0.004522 4 C 0.000757 0.001387 0.000092 5 H -0.000051 0.000161 -0.000016 6 H -0.000016 -0.000083 0.000001 7 H 0.000161 0.002669 -0.000083 8 H 0.000115 -0.000093 -0.000088 9 C 0.005234 -0.005219 -0.004883 10 Cl -0.000116 -0.000007 0.000267 11 Cl 0.000171 0.003921 0.001607 12 H -0.002924 0.004264 -0.002049 13 H 0.564475 -0.029021 -0.031482 14 H -0.029021 0.542043 -0.028669 15 H -0.031482 -0.028669 0.551324 Mulliken charges: 1 1 C -0.452867 2 C -0.095061 3 C -0.095061 4 C -0.452867 5 H 0.157138 6 H 0.165827 7 H 0.165226 8 H 0.173755 9 C -0.211255 10 Cl -0.015059 11 Cl -0.001720 12 H 0.173755 13 H 0.157138 14 H 0.165226 15 H 0.165827 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035323 2 C 0.078694 3 C 0.078694 4 C 0.035323 9 C -0.211255 10 Cl -0.015059 11 Cl -0.001720 Electronic spatial extent (au): = 1127.1759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3338 Y= -1.3647 Z= 0.0000 Tot= 2.7035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2089 YY= -57.2137 ZZ= -54.7273 XY= -0.2934 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1589 YY= -1.1638 ZZ= 1.3227 XY= -0.2934 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7121 YYY= 2.3676 ZZZ= 0.0000 XYY= 1.6422 XXY= 0.3486 XXZ= -0.0000 XZZ= -1.1532 YZZ= -0.0248 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.6260 YYYY= -614.3147 ZZZZ= -351.8014 XXXY= -75.4001 XXXZ= 0.0000 YYYX= -68.8821 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -180.2543 XXZZ= -138.7631 YYZZ= -167.8855 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.3231 N-N= 4.489485195662D+02 E-N=-3.536470824948D+03 KE= 1.110916960250D+03 Symmetry A' KE= 9.409875635357D+02 Symmetry A" KE= 1.699293967142D+02 B after Tr= -0.052940 -0.102823 0.096145 Rot= 0.999957 -0.008141 0.000000 -0.004483 Ang= -1.07 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 C,2,B8,1,A7,3,D6,0 Cl,9,B9,2,A8,1,D7,0 Cl,9,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.51410794 B2=1.5337884 B3=1.51410794 B4=1.09608056 B5=1.09574104 B6=1.0921467 B7=1.08849052 B8=1.50505085 B9=1.78992766 B10=1.78339749 B11=1.08849052 B12=1.09608056 B13=1.0921467 B14=1.09574104 A1=123.62095053 A2=123.62095053 A3=109.9876107 A4=110.33722965 A5=112.62973564 A6=114.17993604 A7=122.96113713 A8=117.99887445 A9=120.01395228 A10=113.44799478 A11=109.9876107 A12=112.62973564 A13=110.33722965 D1=0. D2=85.40422257 D3=-155.63737381 D4=-35.2845461 D5=145.32163295 D6=-72.65477742 D7=-139.13136844 D8=2.51180995 D9=145.54421063 D10=-85.40422257 D11=35.2845461 D12=155.63737381 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\03-Jul-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H8Cl2 cichlorocar bene cis-2-butene adduct\\0,1\C,-0.0801154208,-0.0230657716,-0.0267033 1\C,0.0461861088,-0.005404926,1.4820242575\C,1.3897616129,-0.005404928 6,2.2218294505\C,2.732233844,-0.023065777,1.5218442666\H,3.0331950437, 0.9985712635,1.2628602928\H,3.4998082967,-0.4440351247,2.1808303719\H, 2.7203907154,-0.6165873523,0.6051238612\H,1.3903000576,0.5709587333,3. 1452016653\C,0.481503124,-1.2040281218,2.2813862433\Cl,-0.3664992098,- 1.5400391282,3.8214608103\Cl,0.9400059831,-2.7129675584,1.4486897176\H ,-0.7343905575,0.5709587373,1.9752955857\H,-0.0221866508,0.9985712694, -0.419506822\H,0.7008847887,-0.6165873484,-0.506864983\H,-1.0474080914 ,-0.444035116,-0.3229770341\\Version=ES64L-G16RevC.01\State=1-A'\HF=-1 115.7105721\RMSD=4.738e-09\RMSF=2.755e-05\Dipole=0.2651454,0.9105648,- 0.4815361\Quadrupole=0.5519237,-0.1122025,-0.4397212,-0.100133,0.78360 15,0.1818537\PG=CS [SG(C1Cl2),X(C4H8)]\\@ The archive entry for this job was punched. ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 8 minutes 31.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:26:06 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" ------------------------------------------- C5H8Cl2 cichlorocarbene cis-2-butene adduct ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0801154208,-0.0230657716,-0.02670331 C,0,0.0461861088,-0.005404926,1.4820242575 C,0,1.3897616129,-0.0054049286,2.2218294505 C,0,2.732233844,-0.023065777,1.5218442666 H,0,3.0331950437,0.9985712635,1.2628602928 H,0,3.4998082967,-0.4440351247,2.1808303719 H,0,2.7203907154,-0.6165873523,0.6051238612 H,0,1.3903000576,0.5709587333,3.1452016653 C,0,0.481503124,-1.2040281218,2.2813862433 Cl,0,-0.3664992098,-1.5400391282,3.8214608103 Cl,0,0.9400059831,-2.7129675584,1.4486897176 H,0,-0.7343905575,0.5709587373,1.9752955857 H,0,-0.0221866508,0.9985712694,-0.419506822 H,0,0.7008847887,-0.6165873484,-0.506864983 H,0,-1.0474080914,-0.444035116,-0.3229770341 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0961 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0921 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0957 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5338 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.5051 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5141 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0885 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.5051 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0957 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0921 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.7899 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.7834 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 109.9876 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 112.6297 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.3372 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.1306 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.9297 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.675 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 123.621 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 122.9611 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 113.448 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 114.1799 calculate D2E/DX2 analytically ! ! A11 A(9,2,12) 112.8568 calculate D2E/DX2 analytically ! ! A12 A(2,3,4) 123.621 calculate D2E/DX2 analytically ! ! A13 A(2,3,8) 114.1799 calculate D2E/DX2 analytically ! ! A14 A(4,3,8) 113.448 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 122.9611 calculate D2E/DX2 analytically ! ! A16 A(8,3,9) 112.8568 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 109.9876 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 110.3372 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 112.6297 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 107.9297 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 108.1306 calculate D2E/DX2 analytically ! ! A22 A(6,4,7) 107.675 calculate D2E/DX2 analytically ! ! A23 A(2,9,10) 117.9989 calculate D2E/DX2 analytically ! ! A24 A(2,9,11) 120.014 calculate D2E/DX2 analytically ! ! A25 A(3,9,10) 117.9989 calculate D2E/DX2 analytically ! ! A26 A(3,9,11) 120.014 calculate D2E/DX2 analytically ! ! A27 A(10,9,11) 111.3897 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -85.4042 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,9) -158.059 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 60.14 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) 35.2845 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,9) -37.3702 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) -179.1712 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 155.6374 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,9) 82.9826 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -58.8184 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 145.3216 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) -145.3216 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,9,10) -139.1314 calculate D2E/DX2 analytically ! ! D15 D(1,2,9,11) 2.5118 calculate D2E/DX2 analytically ! ! D16 D(12,2,9,10) 2.8679 calculate D2E/DX2 analytically ! ! D17 D(12,2,9,11) 144.511 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,5) 85.4042 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,6) -155.6374 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,7) -35.2845 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,5) -60.14 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,6) 58.8184 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,7) 179.1712 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 158.059 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,6) -82.9826 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 37.3702 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,10) 139.1314 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,11) -2.5118 calculate D2E/DX2 analytically ! ! D29 D(8,3,9,10) -2.8679 calculate D2E/DX2 analytically ! ! D30 D(8,3,9,11) -144.511 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080115 -0.023066 -0.026703 2 6 0 0.046186 -0.005405 1.482024 3 6 0 1.389762 -0.005405 2.221829 4 6 0 2.732234 -0.023066 1.521844 5 1 0 3.033195 0.998571 1.262860 6 1 0 3.499808 -0.444035 2.180830 7 1 0 2.720391 -0.616587 0.605124 8 1 0 1.390300 0.570959 3.145202 9 6 0 0.481503 -1.204028 2.281386 10 17 0 -0.366499 -1.540039 3.821461 11 17 0 0.940006 -2.712968 1.448690 12 1 0 -0.734391 0.570959 1.975296 13 1 0 -0.022187 0.998571 -0.419507 14 1 0 0.700885 -0.616587 -0.506865 15 1 0 -1.047408 -0.444035 -0.322977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514108 0.000000 3 C 2.686401 1.533788 0.000000 4 C 3.210500 2.686401 1.514108 0.000000 5 H 3.521281 3.158833 2.151386 1.096081 0.000000 6 H 4.226852 3.550807 2.155545 1.095741 1.772431 7 H 2.931605 2.879908 2.181251 1.092147 1.771779 8 H 3.546261 2.214723 1.088491 2.188365 2.534791 9 C 2.652803 1.505051 1.505051 2.652803 3.521359 10 Cl 4.146274 2.828140 2.828140 4.146274 4.954685 11 Cl 3.233111 2.851477 2.851477 3.233111 4.265149 12 H 2.188365 1.088491 2.214723 3.546261 3.858124 13 H 1.096081 2.151386 3.158833 3.521281 3.487939 14 H 1.092147 2.181251 2.879908 2.931605 3.343701 15 H 1.095741 2.155545 3.550807 4.226852 4.609481 6 7 8 9 10 6 H 0.000000 7 H 1.766385 0.000000 8 H 2.531847 3.103450 0.000000 9 C 3.114140 2.857894 2.173170 0.000000 10 Cl 4.340648 4.552634 2.828424 1.789928 0.000000 11 Cl 3.498096 2.876836 3.723586 1.783397 2.951738 12 H 4.359002 3.901686 2.425488 2.173170 2.828424 13 H 4.609481 3.343701 3.858124 3.521359 4.954685 14 H 3.884257 2.305412 3.901686 2.857894 4.552634 15 H 5.190976 3.884257 4.359002 3.114140 4.340648 11 12 13 14 15 11 Cl 0.000000 12 H 3.723586 0.000000 13 H 4.265149 2.534791 0.000000 14 H 2.876836 3.103450 1.771779 0.000000 15 H 3.498096 2.531847 1.772431 1.766385 0.000000 Stoichiometry C5H8Cl2 Framework group CS[SG(CCl2),X(C4H8)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091626 -1.389134 1.605250 2 6 0 -1.091626 -0.128307 0.766894 3 6 0 -1.091626 -0.128307 -0.766894 4 6 0 -1.091626 -1.389134 -1.605250 5 1 0 -2.118374 -1.746818 -1.743969 6 1 0 -0.667798 -1.188019 -2.595488 7 1 0 -0.509331 -2.194690 -1.152706 8 1 0 -1.656607 0.688287 -1.212744 9 6 0 0.113747 0.345114 -0.000000 10 17 0 0.474351 2.098341 -0.000000 11 17 0 1.609223 -0.626512 0.000000 12 1 0 -1.656607 0.688287 1.212744 13 1 0 -2.118374 -1.746818 1.743969 14 1 0 -0.509331 -2.194690 1.152706 15 1 0 -0.667798 -1.188019 2.595488 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506414 1.3973749 1.2463382 Standard basis: 6-31G(d) (6D, 7F) There are 77 symmetry adapted cartesian basis functions of A' symmetry. There are 52 symmetry adapted cartesian basis functions of A" symmetry. There are 77 symmetry adapted basis functions of A' symmetry. There are 52 symmetry adapted basis functions of A" symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.9485195662 Hartrees. NAtoms= 15 NActive= 15 NUniq= 9 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.54D-03 NBF= 77 52 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 77 52 Initial guess from the checkpoint file: "/scratch/webmo-13362/623033/Gau-2276.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") Keep R1 ints in memory in symmetry-blocked form, NReq=52794822. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.71057210 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 129 NBasis= 129 NAE= 36 NBE= 36 NFC= 0 NFV= 0 NROrb= 129 NOA= 36 NOB= 36 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=52801096. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.12D-14 3.33D-09 XBig12= 5.36D+01 2.75D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.12D-14 3.33D-09 XBig12= 4.96D+00 6.32D-01. 30 vectors produced by pass 2 Test12= 1.12D-14 3.33D-09 XBig12= 1.92D-01 8.91D-02. 30 vectors produced by pass 3 Test12= 1.12D-14 3.33D-09 XBig12= 1.63D-03 7.87D-03. 30 vectors produced by pass 4 Test12= 1.12D-14 3.33D-09 XBig12= 3.95D-06 3.93D-04. 29 vectors produced by pass 5 Test12= 1.12D-14 3.33D-09 XBig12= 5.06D-09 1.06D-05. 6 vectors produced by pass 6 Test12= 1.12D-14 3.33D-09 XBig12= 5.24D-12 3.06D-07. 3 vectors produced by pass 7 Test12= 1.12D-14 3.33D-09 XBig12= 4.58D-15 7.70D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 188 with 30 vectors. Isotropic polarizability for W= 0.000000 70.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.54995-101.54597 -10.30526 -10.21928 -10.21907 Alpha occ. eigenvalues -- -10.19308 -10.19307 -9.46630 -9.46238 -7.23056 Alpha occ. eigenvalues -- -7.22664 -7.22039 -7.22006 -7.21647 -7.21614 Alpha occ. eigenvalues -- -0.92867 -0.82868 -0.82007 -0.74203 -0.70925 Alpha occ. eigenvalues -- -0.57078 -0.56585 -0.51192 -0.46632 -0.43707 Alpha occ. eigenvalues -- -0.43691 -0.40586 -0.40245 -0.39059 -0.37969 Alpha occ. eigenvalues -- -0.35713 -0.34806 -0.31433 -0.30091 -0.28895 Alpha occ. eigenvalues -- -0.26914 Alpha virt. eigenvalues -- -0.00044 0.01941 0.09644 0.11225 0.12132 Alpha virt. eigenvalues -- 0.13613 0.14485 0.16053 0.17137 0.18193 Alpha virt. eigenvalues -- 0.19454 0.20805 0.23165 0.25340 0.31010 Alpha virt. eigenvalues -- 0.33826 0.39798 0.41251 0.42663 0.43072 Alpha virt. eigenvalues -- 0.45529 0.46951 0.47358 0.49549 0.52720 Alpha virt. eigenvalues -- 0.54493 0.54891 0.56993 0.60581 0.63884 Alpha virt. eigenvalues -- 0.67009 0.67585 0.68818 0.70897 0.71864 Alpha virt. eigenvalues -- 0.73497 0.81106 0.83386 0.84465 0.86327 Alpha virt. eigenvalues -- 0.86523 0.87136 0.87372 0.88458 0.88698 Alpha virt. eigenvalues -- 0.90274 0.92031 0.93055 0.93066 0.96180 Alpha virt. eigenvalues -- 1.00506 1.05786 1.07741 1.08130 1.08436 Alpha virt. eigenvalues -- 1.08934 1.15373 1.25967 1.32250 1.40173 Alpha virt. eigenvalues -- 1.52946 1.61024 1.65475 1.67031 1.69798 Alpha virt. eigenvalues -- 1.73529 1.83593 1.90500 1.95536 1.97930 Alpha virt. eigenvalues -- 2.02159 2.02714 2.08476 2.14323 2.15025 Alpha virt. eigenvalues -- 2.25795 2.27346 2.31686 2.33896 2.36452 Alpha virt. eigenvalues -- 2.39004 2.57237 2.61541 2.61811 2.75216 Alpha virt. eigenvalues -- 2.77602 4.00150 4.19206 4.24591 4.29441 Alpha virt. eigenvalues -- 4.34608 4.46824 4.54816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.041631 0.381362 -0.026436 -0.007271 0.000757 0.000092 2 C 0.381362 5.115783 0.259588 -0.026436 -0.004173 0.004522 3 C -0.026436 0.259588 5.115783 0.381362 -0.030090 -0.031877 4 C -0.007271 -0.026436 0.381362 5.041631 0.369822 0.375509 5 H 0.000757 -0.004173 -0.030090 0.369822 0.564475 -0.031482 6 H 0.000092 0.004522 -0.031877 0.375509 -0.031482 0.551324 7 H 0.001387 -0.003712 -0.030914 0.378048 -0.029021 -0.028669 8 H 0.002446 -0.024646 0.376145 -0.034205 -0.002924 -0.002049 9 C -0.028010 0.207368 0.207368 -0.028010 0.005234 -0.004883 10 Cl 0.002622 -0.047900 -0.047900 0.002622 -0.000116 0.000267 11 Cl -0.004887 -0.049958 -0.049958 -0.004887 0.000171 0.001607 12 H -0.034205 0.376145 -0.024646 0.002446 0.000115 -0.000088 13 H 0.369822 -0.030090 -0.004173 0.000757 -0.000051 -0.000016 14 H 0.378048 -0.030914 -0.003712 0.001387 0.000161 -0.000083 15 H 0.375509 -0.031877 0.004522 0.000092 -0.000016 0.000001 7 8 9 10 11 12 1 C 0.001387 0.002446 -0.028010 0.002622 -0.004887 -0.034205 2 C -0.003712 -0.024646 0.207368 -0.047900 -0.049958 0.376145 3 C -0.030914 0.376145 0.207368 -0.047900 -0.049958 -0.024646 4 C 0.378048 -0.034205 -0.028010 0.002622 -0.004887 0.002446 5 H -0.029021 -0.002924 0.005234 -0.000116 0.000171 0.000115 6 H -0.028669 -0.002049 -0.004883 0.000267 0.001607 -0.000088 7 H 0.542043 0.004264 -0.005219 -0.000007 0.003921 -0.000093 8 H 0.004264 0.543086 -0.028197 -0.001991 0.002315 -0.007933 9 C -0.005219 -0.028197 5.443783 0.233204 0.241683 -0.028197 10 Cl -0.000007 -0.001991 0.233204 16.940279 -0.064172 -0.001991 11 Cl 0.003921 0.002315 0.241683 -0.064172 16.917868 0.002315 12 H -0.000093 -0.007933 -0.028197 -0.001991 0.002315 0.543086 13 H 0.000161 0.000115 0.005234 -0.000116 0.000171 -0.002924 14 H 0.002669 -0.000093 -0.005219 -0.000007 0.003921 0.004264 15 H -0.000083 -0.000088 -0.004883 0.000267 0.001607 -0.002049 13 14 15 1 C 0.369822 0.378048 0.375509 2 C -0.030090 -0.030914 -0.031877 3 C -0.004173 -0.003712 0.004522 4 C 0.000757 0.001387 0.000092 5 H -0.000051 0.000161 -0.000016 6 H -0.000016 -0.000083 0.000001 7 H 0.000161 0.002669 -0.000083 8 H 0.000115 -0.000093 -0.000088 9 C 0.005234 -0.005219 -0.004883 10 Cl -0.000116 -0.000007 0.000267 11 Cl 0.000171 0.003921 0.001607 12 H -0.002924 0.004264 -0.002049 13 H 0.564475 -0.029021 -0.031482 14 H -0.029021 0.542043 -0.028669 15 H -0.031482 -0.028669 0.551324 Mulliken charges: 1 1 C -0.452868 2 C -0.095060 3 C -0.095060 4 C -0.452868 5 H 0.157138 6 H 0.165827 7 H 0.165226 8 H 0.173755 9 C -0.211256 10 Cl -0.015059 11 Cl -0.001720 12 H 0.173755 13 H 0.157138 14 H 0.165226 15 H 0.165827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035323 2 C 0.078695 3 C 0.078695 4 C 0.035323 9 C -0.211256 10 Cl -0.015059 11 Cl -0.001720 APT charges: 1 1 C 0.068089 2 C -0.006651 3 C -0.006651 4 C 0.068089 5 H -0.021623 6 H -0.013313 7 H 0.011081 8 H -0.017935 9 C 0.685767 10 Cl -0.386038 11 Cl -0.339027 12 H -0.017935 13 H -0.021623 14 H 0.011081 15 H -0.013313 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044235 2 C -0.024586 3 C -0.024586 4 C 0.044235 9 C 0.685767 10 Cl -0.386038 11 Cl -0.339027 Electronic spatial extent (au): = 1127.1759 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3338 Y= -1.3647 Z= -0.0000 Tot= 2.7035 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2089 YY= -57.2137 ZZ= -54.7273 XY= -0.2934 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1589 YY= -1.1638 ZZ= 1.3227 XY= -0.2934 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7121 YYY= 2.3676 ZZZ= -0.0000 XYY= 1.6422 XXY= 0.3486 XXZ= -0.0000 XZZ= -1.1532 YZZ= -0.0248 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.6260 YYYY= -614.3147 ZZZZ= -351.8014 XXXY= -75.4001 XXXZ= 0.0000 YYYX= -68.8821 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -180.2543 XXZZ= -138.7631 YYZZ= -167.8855 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.3231 N-N= 4.489485195662D+02 E-N=-3.536470826104D+03 KE= 1.110916960879D+03 Symmetry A' KE= 9.409875641096D+02 Symmetry A" KE= 1.699293967699D+02 Exact polarizability: 70.904 3.019 76.867 0.000 0.000 63.057 Approx polarizability: 102.447 -1.821 108.861 0.000 0.000 84.735 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0322 -4.5777 0.0029 0.0035 0.0058 3.5093 Low frequencies --- 137.3736 149.0021 168.8454 Diagonal vibrational polarizability: 3.8761205 6.2849284 1.1445828 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 137.3733 149.0021 168.8452 Red. masses -- 1.8256 1.4132 1.6398 Frc consts -- 0.0203 0.0185 0.0275 IR Inten -- 0.0341 0.2071 0.0085 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.06 0.08 0.04 0.07 -0.06 0.08 0.03 2 6 0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.03 -0.05 3 6 -0.01 0.02 0.01 -0.01 -0.01 -0.00 0.01 -0.03 -0.05 4 6 -0.08 0.06 -0.06 0.08 0.04 -0.07 0.06 -0.08 0.03 5 1 -0.07 -0.10 0.25 0.07 0.20 -0.44 0.10 -0.33 0.34 6 1 -0.43 0.19 -0.18 0.44 0.03 0.08 -0.26 -0.05 -0.10 7 1 0.20 0.14 -0.29 -0.19 -0.08 0.07 0.37 0.08 -0.08 8 1 -0.01 0.05 0.06 -0.03 -0.01 0.01 -0.00 -0.06 -0.10 9 6 0.00 -0.00 -0.00 -0.02 0.01 0.00 -0.00 -0.00 -0.03 10 17 0.00 -0.00 -0.06 -0.01 0.00 -0.00 0.00 -0.00 0.08 11 17 0.00 0.00 0.10 -0.05 -0.03 0.00 -0.00 -0.00 -0.06 12 1 0.01 -0.05 0.06 -0.03 -0.01 -0.01 0.00 0.06 -0.10 13 1 0.07 0.10 0.25 0.07 0.20 0.44 -0.10 0.33 0.34 14 1 -0.20 -0.14 -0.29 -0.19 -0.08 -0.07 -0.37 -0.08 -0.08 15 1 0.43 -0.19 -0.18 0.44 0.03 -0.08 0.26 0.05 -0.10 4 5 6 A' A" A' Frequencies -- 199.8508 223.8376 243.5614 Red. masses -- 1.8111 3.1674 3.4041 Frc consts -- 0.0426 0.0935 0.1190 IR Inten -- 0.4440 0.3351 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.03 -0.07 0.19 0.11 -0.03 -0.08 0.12 0.20 2 6 0.02 0.02 -0.00 -0.00 0.03 -0.14 0.03 -0.01 0.01 3 6 0.02 0.02 0.00 0.00 -0.03 -0.14 0.03 -0.01 -0.01 4 6 -0.11 -0.03 0.07 -0.19 -0.11 -0.03 -0.08 0.12 -0.20 5 1 -0.17 0.24 -0.13 -0.27 0.10 -0.00 -0.09 0.14 -0.13 6 1 0.17 -0.21 0.15 -0.13 -0.32 -0.05 -0.21 0.31 -0.22 7 1 -0.42 -0.16 0.25 -0.38 -0.18 0.08 -0.01 0.04 -0.41 8 1 0.09 0.04 -0.04 0.02 -0.02 -0.16 0.09 0.06 0.07 9 6 0.04 -0.03 0.00 0.00 -0.00 -0.12 0.06 -0.08 0.00 10 17 -0.03 -0.01 -0.00 -0.00 0.00 0.10 -0.10 -0.06 -0.00 11 17 0.09 0.04 -0.00 0.00 -0.00 0.06 0.12 -0.02 -0.00 12 1 0.09 0.04 0.04 -0.02 0.02 -0.16 0.09 0.06 -0.07 13 1 -0.17 0.24 0.13 0.27 -0.10 -0.00 -0.09 0.14 0.13 14 1 -0.42 -0.16 -0.25 0.38 0.18 0.08 -0.01 0.04 0.41 15 1 0.17 -0.21 -0.15 0.13 0.32 -0.05 -0.21 0.31 0.22 7 8 9 A' A' A" Frequencies -- 273.8518 380.5738 484.9181 Red. masses -- 11.5155 5.3644 3.0790 Frc consts -- 0.5088 0.4578 0.4266 IR Inten -- 1.0393 8.2073 0.1012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.15 -0.11 -0.13 0.13 0.01 -0.04 0.04 2 6 -0.19 -0.14 0.00 0.08 -0.17 0.00 -0.22 -0.08 -0.06 3 6 -0.19 -0.14 -0.00 0.08 -0.17 -0.00 0.22 0.08 -0.06 4 6 -0.08 -0.06 -0.15 -0.11 -0.13 -0.13 -0.01 0.04 0.04 5 1 -0.06 -0.07 -0.30 -0.19 0.09 -0.08 -0.12 0.23 0.29 6 1 0.01 0.08 -0.08 -0.17 -0.12 -0.16 -0.16 -0.19 -0.07 7 1 -0.10 -0.09 -0.19 -0.23 -0.29 -0.24 -0.11 -0.02 0.06 8 1 -0.27 -0.16 0.07 -0.08 -0.21 0.11 0.37 0.14 -0.12 9 6 -0.20 -0.05 -0.00 0.04 0.03 0.00 0.00 -0.00 0.23 10 17 0.28 -0.19 0.00 0.07 0.26 0.00 -0.00 -0.00 -0.03 11 17 0.00 0.36 0.00 -0.03 -0.03 -0.00 -0.00 0.00 -0.04 12 1 -0.27 -0.16 -0.07 -0.08 -0.21 -0.11 -0.37 -0.14 -0.12 13 1 -0.06 -0.07 0.30 -0.19 0.09 0.08 0.12 -0.23 0.29 14 1 -0.10 -0.09 0.19 -0.23 -0.29 0.24 0.11 0.02 0.06 15 1 0.01 0.08 0.08 -0.17 -0.12 0.16 0.16 0.19 -0.07 10 11 12 A' A" A' Frequencies -- 501.7080 537.9068 756.1547 Red. masses -- 6.3126 2.8824 2.8328 Frc consts -- 0.9362 0.4914 0.9543 IR Inten -- 10.0821 1.8391 6.0905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 0.02 0.11 -0.11 -0.00 -0.09 0.11 2 6 -0.31 -0.00 -0.03 -0.07 0.17 0.12 0.00 0.13 0.19 3 6 -0.31 -0.00 0.03 0.07 -0.17 0.12 0.00 0.13 -0.19 4 6 -0.00 0.01 0.02 -0.02 -0.11 -0.11 -0.00 -0.09 -0.11 5 1 0.13 -0.28 -0.18 -0.06 0.03 -0.18 0.03 -0.22 -0.04 6 1 0.15 0.15 0.12 -0.08 0.19 -0.07 0.04 -0.35 -0.15 7 1 0.15 0.17 0.11 -0.05 -0.31 -0.42 0.04 0.07 0.12 8 1 -0.31 -0.03 -0.02 0.15 -0.19 -0.01 0.24 0.23 -0.30 9 6 -0.17 0.00 0.00 0.00 -0.00 0.14 -0.09 -0.10 -0.00 10 17 0.03 0.12 -0.00 -0.00 -0.00 0.01 0.00 0.02 -0.00 11 17 0.23 -0.12 -0.00 -0.00 0.00 -0.03 0.01 0.00 -0.00 12 1 -0.31 -0.03 0.02 -0.15 0.19 -0.01 0.24 0.23 0.30 13 1 0.13 -0.28 0.18 0.06 -0.03 -0.18 0.03 -0.22 0.04 14 1 0.15 0.17 -0.11 0.05 0.31 -0.42 0.04 0.07 -0.12 15 1 0.15 0.15 -0.12 0.08 -0.19 -0.07 0.04 -0.35 0.15 13 14 15 A' A" A' Frequencies -- 778.7237 851.4756 966.9098 Red. masses -- 3.6337 2.9459 2.0783 Frc consts -- 1.2983 1.2584 1.1448 IR Inten -- 87.9012 10.7170 31.1531 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.05 0.08 -0.10 -0.04 -0.11 0.01 2 6 0.06 0.04 0.06 0.12 -0.07 -0.04 -0.05 0.06 -0.06 3 6 0.06 0.04 -0.06 -0.12 0.07 -0.04 -0.05 0.06 0.06 4 6 0.02 -0.03 -0.05 -0.05 -0.08 -0.10 -0.04 -0.11 -0.01 5 1 -0.08 0.16 0.14 0.07 -0.40 -0.15 0.03 -0.19 -0.27 6 1 -0.09 -0.25 -0.14 0.10 -0.28 -0.07 0.03 0.25 0.09 7 1 -0.11 -0.10 0.00 0.07 0.16 0.18 0.07 -0.15 -0.22 8 1 -0.42 -0.19 0.11 -0.09 0.19 0.15 0.29 0.09 -0.32 9 6 -0.14 0.40 -0.00 -0.00 -0.00 0.31 0.14 0.17 0.00 10 17 -0.01 -0.08 -0.00 -0.00 -0.00 -0.01 -0.01 -0.02 -0.00 11 17 0.05 -0.04 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.00 12 1 -0.42 -0.19 -0.11 0.09 -0.19 0.15 0.29 0.09 0.32 13 1 -0.08 0.16 -0.14 -0.07 0.40 -0.15 0.03 -0.19 0.27 14 1 -0.11 -0.10 -0.00 -0.07 -0.16 0.18 0.07 -0.15 0.22 15 1 -0.09 -0.25 0.14 -0.10 0.28 -0.07 0.03 0.25 -0.09 16 17 18 A' A" A" Frequencies -- 996.5888 1027.3587 1073.7482 Red. masses -- 1.4815 1.2158 1.9096 Frc consts -- 0.8669 0.7560 1.2972 IR Inten -- 13.2466 0.3229 0.0236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.07 -0.02 0.03 0.01 -0.02 0.10 2 6 -0.01 0.01 -0.04 -0.01 0.05 -0.00 0.07 0.02 -0.12 3 6 -0.01 0.01 0.04 0.01 -0.05 -0.00 -0.07 -0.02 -0.12 4 6 -0.04 0.00 -0.06 -0.07 0.02 0.03 -0.01 0.02 0.10 5 1 0.06 -0.30 -0.04 0.06 -0.27 -0.20 -0.01 0.11 -0.13 6 1 0.12 -0.27 -0.05 0.13 0.18 0.14 -0.04 0.38 0.16 7 1 0.04 0.24 0.25 0.13 0.20 0.08 0.03 -0.11 -0.20 8 1 -0.16 0.09 0.37 0.44 0.17 -0.15 -0.20 -0.22 -0.34 9 6 0.16 0.03 -0.00 -0.00 0.00 -0.03 0.00 -0.00 0.15 10 17 -0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 17 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.16 0.09 -0.37 -0.44 -0.17 -0.15 0.20 0.22 -0.34 13 1 0.06 -0.30 0.04 -0.06 0.27 -0.20 0.01 -0.11 -0.13 14 1 0.04 0.24 -0.25 -0.13 -0.20 0.08 -0.03 0.11 -0.20 15 1 0.12 -0.27 0.05 -0.13 -0.18 0.14 0.04 -0.38 0.16 19 20 21 A' A" A' Frequencies -- 1125.2430 1152.3219 1167.4775 Red. masses -- 1.8898 1.9830 1.6691 Frc consts -- 1.4098 1.5514 1.3404 IR Inten -- 5.7656 4.3924 21.7186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.01 -0.05 -0.06 -0.09 -0.03 -0.02 0.07 0.03 2 6 0.12 -0.03 0.07 0.12 0.12 0.01 -0.00 -0.12 -0.03 3 6 0.12 -0.03 -0.07 -0.12 -0.12 0.01 -0.00 -0.12 0.03 4 6 -0.11 0.01 0.05 0.06 0.09 -0.03 -0.02 0.07 -0.03 5 1 0.06 -0.30 -0.30 -0.03 0.18 0.28 0.01 -0.06 0.12 6 1 0.18 0.30 0.23 -0.09 -0.25 -0.16 0.06 -0.15 -0.03 7 1 0.20 0.20 -0.00 -0.15 0.07 0.19 -0.01 0.22 0.23 8 1 -0.05 -0.05 0.12 0.29 -0.02 -0.32 0.51 0.09 -0.23 9 6 -0.11 0.02 0.00 -0.00 -0.00 0.05 -0.07 0.11 0.00 10 17 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 17 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 12 1 -0.05 -0.05 -0.12 -0.29 0.02 -0.32 0.51 0.09 0.23 13 1 0.06 -0.30 0.30 0.03 -0.18 0.28 0.01 -0.06 -0.12 14 1 0.20 0.20 0.00 0.15 -0.07 0.19 -0.01 0.22 -0.23 15 1 0.18 0.30 -0.23 0.09 0.25 -0.16 0.06 -0.15 0.03 22 23 24 A" A' A" Frequencies -- 1192.7303 1273.8611 1385.7213 Red. masses -- 1.6736 1.6127 1.3718 Frc consts -- 1.4027 1.5419 1.5520 IR Inten -- 1.2863 8.1769 0.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.02 -0.02 0.06 -0.01 -0.03 0.02 0.02 2 6 -0.09 0.11 -0.03 -0.03 -0.04 0.09 0.02 0.08 -0.09 3 6 0.09 -0.11 -0.03 -0.03 -0.04 -0.09 -0.02 -0.08 -0.09 4 6 -0.05 0.08 -0.02 -0.02 0.06 0.01 0.03 -0.02 0.02 5 1 0.02 -0.12 0.03 0.01 -0.02 0.00 -0.05 0.20 0.06 6 1 0.12 -0.07 0.02 0.02 -0.01 0.01 -0.06 0.19 0.03 7 1 0.05 0.30 0.24 0.00 0.12 0.08 0.01 0.00 0.07 8 1 -0.38 -0.35 0.14 -0.26 -0.40 -0.48 0.07 0.31 0.54 9 6 0.00 -0.00 0.03 0.16 0.01 0.00 -0.00 0.00 0.01 10 17 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 17 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 12 1 0.38 0.35 0.14 -0.26 -0.40 0.48 -0.07 -0.31 0.54 13 1 -0.02 0.12 0.03 0.01 -0.02 -0.00 0.05 -0.20 0.06 14 1 -0.05 -0.30 0.24 0.00 0.12 -0.08 -0.01 -0.00 0.07 15 1 -0.12 0.07 0.02 0.02 -0.01 -0.01 0.06 -0.19 0.03 25 26 27 A" A' A' Frequencies -- 1441.1016 1443.6110 1450.8219 Red. masses -- 1.2919 2.2490 1.2659 Frc consts -- 1.5808 2.7615 1.5699 IR Inten -- 0.0565 1.8433 4.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 -0.07 0.03 0.04 -0.09 0.00 -0.08 0.03 2 6 0.00 -0.03 0.02 -0.07 -0.08 0.16 -0.03 -0.02 0.05 3 6 -0.00 0.03 0.02 -0.07 -0.08 -0.16 -0.03 -0.02 -0.05 4 6 -0.01 -0.08 -0.07 0.03 0.04 0.09 0.00 -0.08 -0.03 5 1 -0.16 0.26 0.23 0.07 0.03 -0.27 -0.16 0.34 0.20 6 1 0.11 0.37 0.09 -0.25 -0.08 -0.07 0.07 0.37 0.09 7 1 0.10 0.22 0.32 -0.03 -0.14 -0.15 0.13 0.20 0.27 8 1 -0.01 -0.06 -0.16 0.16 0.35 0.32 0.02 0.11 0.11 9 6 -0.00 -0.00 0.00 0.10 0.08 0.00 0.04 0.02 0.00 10 17 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.01 0.06 -0.16 0.16 0.35 -0.32 0.02 0.11 -0.11 13 1 0.16 -0.26 0.23 0.07 0.03 0.27 -0.16 0.34 -0.20 14 1 -0.10 -0.22 0.32 -0.03 -0.14 0.15 0.13 0.20 -0.27 15 1 -0.11 -0.37 0.09 -0.25 -0.08 0.07 0.07 0.37 -0.09 28 29 30 A" A" A' Frequencies -- 1516.0962 1520.3218 1527.6354 Red. masses -- 1.0421 1.0451 1.0527 Frc consts -- 1.4112 1.4232 1.4475 IR Inten -- 3.4055 1.2508 4.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.03 0.03 -0.01 -0.01 -0.02 -0.02 -0.02 2 6 0.01 0.01 0.01 0.01 0.01 -0.01 -0.00 0.00 -0.03 3 6 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.00 0.00 0.03 4 6 -0.02 -0.02 0.03 -0.03 0.01 -0.01 -0.02 -0.02 0.02 5 1 -0.11 0.36 -0.24 -0.06 0.00 0.36 -0.10 0.33 -0.25 6 1 -0.01 -0.28 -0.04 0.45 -0.10 0.17 -0.00 -0.30 -0.04 7 1 0.40 0.21 -0.12 0.10 -0.08 -0.31 0.40 0.21 -0.13 8 1 0.01 -0.01 -0.01 0.02 0.04 0.04 0.00 -0.03 -0.04 9 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 10 17 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 -0.01 0.01 -0.01 -0.02 -0.04 0.04 0.00 -0.03 0.04 13 1 0.11 -0.36 -0.24 0.06 -0.00 0.36 -0.10 0.33 0.25 14 1 -0.40 -0.21 -0.12 -0.10 0.08 -0.31 0.40 0.21 0.13 15 1 0.01 0.28 -0.04 -0.45 0.10 0.17 -0.00 -0.30 0.04 31 32 33 A' A" A' Frequencies -- 1537.7496 3056.9515 3059.8696 Red. masses -- 1.0732 1.0376 1.0386 Frc consts -- 1.4952 5.7129 5.7293 IR Inten -- 13.6370 25.5881 23.3490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.01 0.02 -0.03 -0.01 -0.02 0.03 2 6 -0.02 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 6 -0.02 -0.01 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.03 0.02 -0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 5 1 -0.05 -0.01 0.33 0.45 0.15 0.05 0.45 0.15 0.05 6 1 0.43 -0.12 0.17 -0.17 -0.09 0.39 -0.18 -0.09 0.40 7 1 0.10 -0.11 -0.35 -0.16 0.21 -0.13 -0.14 0.19 -0.12 8 1 0.02 0.06 0.05 -0.01 0.01 -0.01 -0.01 0.01 -0.01 9 6 0.02 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 10 17 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 17 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.02 0.06 -0.05 0.01 -0.01 -0.01 -0.01 0.01 0.01 13 1 -0.05 -0.01 -0.33 -0.45 -0.15 0.05 0.45 0.15 -0.05 14 1 0.10 -0.11 0.35 0.16 -0.21 -0.13 -0.14 0.19 0.12 15 1 0.43 -0.12 -0.17 0.17 0.09 0.39 -0.18 -0.09 -0.40 34 35 36 A" A' A" Frequencies -- 3115.5970 3116.8986 3142.4502 Red. masses -- 1.1025 1.1026 1.0965 Frc consts -- 6.3052 6.3111 6.3796 IR Inten -- 8.6143 27.2674 4.5122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.03 0.05 0.02 0.03 -0.03 0.03 0.03 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 3 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.01 4 6 0.05 0.02 -0.03 0.05 0.02 -0.03 0.03 -0.03 0.03 5 1 -0.45 -0.15 -0.07 -0.45 -0.15 -0.07 -0.14 -0.05 -0.01 6 1 -0.19 -0.10 0.47 -0.19 -0.10 0.47 0.08 0.03 -0.15 7 1 -0.00 0.02 -0.02 0.00 0.01 -0.01 -0.29 0.40 -0.23 8 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.20 -0.28 0.15 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 10 17 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.20 0.28 0.15 13 1 0.45 0.15 -0.07 -0.45 -0.15 0.07 0.14 0.05 -0.01 14 1 0.00 -0.02 -0.02 0.00 0.01 0.01 0.29 -0.40 -0.23 15 1 0.19 0.10 0.47 -0.19 -0.10 -0.47 -0.08 -0.03 -0.15 37 38 39 A' A" A' Frequencies -- 3150.9817 3158.8351 3167.2379 Red. masses -- 1.0947 1.0914 1.0918 Frc consts -- 6.4038 6.4163 6.4527 IR Inten -- 3.3564 10.3100 19.6603 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 -0.02 0.02 0.02 0.02 -0.02 -0.02 2 6 -0.02 0.02 0.01 -0.03 0.04 0.02 0.03 -0.04 -0.02 3 6 -0.02 0.02 -0.01 0.03 -0.04 0.02 0.03 -0.04 0.02 4 6 0.03 -0.03 0.03 0.02 -0.02 0.02 0.02 -0.02 0.02 5 1 -0.13 -0.05 -0.01 -0.10 -0.04 -0.01 -0.10 -0.04 -0.01 6 1 0.07 0.03 -0.13 0.05 0.02 -0.10 0.05 0.02 -0.10 7 1 -0.30 0.40 -0.24 -0.18 0.25 -0.14 -0.19 0.26 -0.15 8 1 0.20 -0.29 0.16 -0.31 0.45 -0.24 -0.31 0.45 -0.24 9 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 17 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 17 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.20 -0.29 -0.16 0.31 -0.45 -0.24 -0.31 0.45 0.24 13 1 -0.13 -0.05 0.01 0.10 0.04 -0.01 -0.10 -0.04 0.01 14 1 -0.30 0.40 0.24 0.18 -0.25 -0.14 -0.19 0.26 0.15 15 1 0.07 0.03 0.13 -0.05 -0.02 -0.10 0.05 0.02 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 138.00031 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 880.086222 1291.522548 1448.034926 X 0.471572 0.881828 -0.000000 Y 0.881828 -0.471572 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09842 0.06706 0.05981 Rotational constants (GHZ): 2.05064 1.39737 1.24634 Zero-point vibrational energy 313756.0 (Joules/Mol) 74.98948 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 197.65 214.38 242.93 287.54 322.05 (Kelvin) 350.43 394.01 547.56 697.69 721.85 773.93 1087.94 1120.41 1225.08 1391.17 1433.87 1478.14 1544.88 1618.97 1657.93 1679.74 1716.07 1832.80 1993.74 2073.42 2077.03 2087.41 2181.32 2187.40 2197.93 2212.48 4398.27 4402.47 4482.65 4484.52 4521.28 4533.56 4544.86 4556.95 Zero-point correction= 0.119503 (Hartree/Particle) Thermal correction to Energy= 0.127794 Thermal correction to Enthalpy= 0.128739 Thermal correction to Gibbs Free Energy= 0.086339 Sum of electronic and zero-point Energies= -1115.591069 Sum of electronic and thermal Energies= -1115.582778 Sum of electronic and thermal Enthalpies= -1115.581834 Sum of electronic and thermal Free Energies= -1115.624233 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.192 29.192 89.237 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.678 Rotational 0.889 2.981 28.889 Vibrational 78.415 23.230 19.670 Vibration 1 0.614 1.916 2.840 Vibration 2 0.618 1.904 2.685 Vibration 3 0.625 1.881 2.448 Vibration 4 0.638 1.840 2.134 Vibration 5 0.649 1.805 1.928 Vibration 6 0.659 1.773 1.777 Vibration 7 0.676 1.722 1.572 Vibration 8 0.750 1.512 1.037 Vibration 9 0.841 1.283 0.697 Vibration 10 0.857 1.246 0.654 Vibration 11 0.893 1.166 0.570 Q Log10(Q) Ln(Q) Total Bot 0.193521D-39 -39.713271 -91.443187 Total V=0 0.179639D+16 15.254400 35.124555 Vib (Bot) 0.661311D-53 -53.179594 -122.450541 Vib (Bot) 1 0.148121D+01 0.170616 0.392857 Vib (Bot) 2 0.136124D+01 0.133933 0.308393 Vib (Bot) 3 0.119400D+01 0.077005 0.177310 Vib (Bot) 4 0.997777D+00 -0.000967 -0.002226 Vib (Bot) 5 0.882260D+00 -0.054403 -0.125268 Vib (Bot) 6 0.803742D+00 -0.094884 -0.218477 Vib (Bot) 7 0.704321D+00 -0.152229 -0.350521 Vib (Bot) 8 0.474895D+00 -0.323402 -0.744661 Vib (Bot) 9 0.343438D+00 -0.464151 -1.068748 Vib (Bot) 10 0.327090D+00 -0.485333 -1.117521 Vib (Bot) 11 0.295122D+00 -0.529998 -1.220367 Vib (V=0) 0.613872D+02 1.788078 4.117201 Vib (V=0) 1 0.206332D+01 0.314567 0.724317 Vib (V=0) 2 0.195016D+01 0.290070 0.667911 Vib (V=0) 3 0.179447D+01 0.253935 0.584707 Vib (V=0) 4 0.161605D+01 0.208454 0.479982 Vib (V=0) 5 0.151409D+01 0.180152 0.414816 Vib (V=0) 6 0.144657D+01 0.160340 0.369197 Vib (V=0) 7 0.136375D+01 0.134736 0.310240 Vib (V=0) 8 0.118958D+01 0.075395 0.173603 Vib (V=0) 9 0.110659D+01 0.043986 0.101282 Vib (V=0) 10 0.109748D+01 0.040398 0.093021 Vib (V=0) 11 0.108060D+01 0.033665 0.077517 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637197D+08 7.804274 17.970005 Rotational 0.459250D+06 5.662049 13.037349 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008254 -0.000000679 -0.000029486 2 6 0.000054772 -0.000002485 0.000091763 3 6 -0.000106831 -0.000002485 0.000002781 4 6 0.000029330 -0.000000679 -0.000008791 5 1 -0.000005865 -0.000003226 0.000003469 6 1 -0.000004914 -0.000002744 0.000003225 7 1 -0.000001713 -0.000002090 0.000000103 8 1 0.000022493 0.000007672 0.000002014 9 6 0.000042300 0.000003781 -0.000076821 10 17 -0.000003722 0.000012126 0.000006760 11 17 -0.000004803 -0.000008800 0.000008724 12 1 -0.000013729 0.000007672 -0.000017931 13 1 0.000000205 -0.000003226 0.000006811 14 1 0.000000829 -0.000002090 0.000001502 15 1 -0.000000098 -0.000002744 0.000005877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106831 RMS 0.000027555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040661 RMS 0.000011249 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00112 0.00124 0.01948 0.01966 0.02538 Eigenvalues --- 0.02667 0.02942 0.04585 0.04641 0.04717 Eigenvalues --- 0.04815 0.05769 0.06513 0.06799 0.10193 Eigenvalues --- 0.12400 0.12617 0.12839 0.14008 0.14673 Eigenvalues --- 0.15204 0.15796 0.16109 0.17095 0.21178 Eigenvalues --- 0.23024 0.23892 0.24984 0.27380 0.31022 Eigenvalues --- 0.31820 0.33697 0.33743 0.34208 0.34321 Eigenvalues --- 0.35134 0.35265 0.35372 0.35450 Angle between quadratic step and forces= 61.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022728 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.75D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86125 0.00002 0.00000 0.00011 0.00011 2.86136 R2 2.07129 -0.00001 0.00000 -0.00002 -0.00002 2.07127 R3 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R4 2.07065 -0.00000 0.00000 -0.00001 -0.00001 2.07064 R5 2.89844 -0.00004 0.00000 -0.00026 -0.00026 2.89818 R6 2.84413 -0.00002 0.00000 -0.00009 -0.00009 2.84405 R7 2.05695 0.00001 0.00000 0.00001 0.00001 2.05696 R8 2.86125 0.00002 0.00000 0.00011 0.00011 2.86136 R9 2.05695 0.00001 0.00000 0.00001 0.00001 2.05696 R10 2.84413 -0.00002 0.00000 -0.00009 -0.00009 2.84405 R11 2.07129 -0.00001 0.00000 -0.00002 -0.00002 2.07127 R12 2.07065 -0.00000 0.00000 -0.00001 -0.00001 2.07064 R13 2.06386 0.00000 0.00000 0.00000 0.00000 2.06386 R14 3.38247 0.00001 0.00000 0.00013 0.00013 3.38260 R15 3.37013 0.00000 0.00000 -0.00009 -0.00009 3.37005 A1 1.91965 -0.00001 0.00000 -0.00003 -0.00003 1.91962 A2 1.96576 -0.00000 0.00000 0.00001 0.00001 1.96577 A3 1.92575 -0.00001 0.00000 -0.00010 -0.00010 1.92565 A4 1.88723 0.00000 0.00000 0.00004 0.00004 1.88728 A5 1.88373 0.00001 0.00000 0.00006 0.00006 1.88379 A6 1.87928 0.00000 0.00000 0.00002 0.00002 1.87931 A7 2.15759 0.00001 0.00000 0.00003 0.00003 2.15762 A8 2.14608 -0.00002 0.00000 -0.00017 -0.00017 2.14591 A9 1.98004 -0.00001 0.00000 -0.00021 -0.00021 1.97983 A10 1.99282 0.00000 0.00000 0.00027 0.00027 1.99309 A11 1.96972 0.00003 0.00000 0.00019 0.00019 1.96991 A12 2.15759 0.00001 0.00000 0.00003 0.00003 2.15762 A13 1.99282 0.00000 0.00000 0.00027 0.00027 1.99309 A14 1.98004 -0.00001 0.00000 -0.00021 -0.00021 1.97983 A15 2.14608 -0.00002 0.00000 -0.00017 -0.00017 2.14591 A16 1.96972 0.00003 0.00000 0.00019 0.00019 1.96991 A17 1.91965 -0.00001 0.00000 -0.00003 -0.00003 1.91962 A18 1.92575 -0.00001 0.00000 -0.00010 -0.00010 1.92565 A19 1.96576 -0.00000 0.00000 0.00001 0.00001 1.96577 A20 1.88373 0.00001 0.00000 0.00006 0.00006 1.88379 A21 1.88723 0.00000 0.00000 0.00004 0.00004 1.88728 A22 1.87928 0.00000 0.00000 0.00002 0.00002 1.87931 A23 2.05947 -0.00002 0.00000 -0.00021 -0.00021 2.05926 A24 2.09464 0.00002 0.00000 0.00023 0.00023 2.09487 A25 2.05947 -0.00002 0.00000 -0.00021 -0.00021 2.05926 A26 2.09464 0.00002 0.00000 0.00023 0.00023 2.09487 A27 1.94412 -0.00000 0.00000 0.00000 0.00000 1.94412 D1 -1.49058 -0.00000 0.00000 -0.00041 -0.00041 -1.49099 D2 -2.75865 -0.00000 0.00000 -0.00038 -0.00038 -2.75903 D3 1.04964 0.00000 0.00000 -0.00016 -0.00016 1.04948 D4 0.61583 -0.00000 0.00000 -0.00036 -0.00036 0.61547 D5 -0.65223 0.00000 0.00000 -0.00034 -0.00034 -0.65257 D6 -3.12713 0.00000 0.00000 -0.00012 -0.00012 -3.12724 D7 2.71638 -0.00000 0.00000 -0.00040 -0.00040 2.71599 D8 1.44832 -0.00000 0.00000 -0.00037 -0.00037 1.44795 D9 -1.02658 0.00000 0.00000 -0.00015 -0.00015 -1.02672 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.53634 -0.00000 0.00000 0.00010 0.00010 2.53645 D12 -2.53634 0.00000 0.00000 -0.00010 -0.00010 -2.53645 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -2.42830 0.00000 0.00000 -0.00008 -0.00008 -2.42838 D15 0.04384 0.00001 0.00000 -0.00005 -0.00005 0.04379 D16 0.05005 -0.00001 0.00000 -0.00043 -0.00043 0.04962 D17 2.52219 -0.00001 0.00000 -0.00040 -0.00040 2.52179 D18 1.49058 0.00000 0.00000 0.00041 0.00041 1.49099 D19 -2.71638 0.00000 0.00000 0.00040 0.00040 -2.71599 D20 -0.61583 0.00000 0.00000 0.00036 0.00036 -0.61547 D21 -1.04964 -0.00000 0.00000 0.00016 0.00016 -1.04948 D22 1.02658 -0.00000 0.00000 0.00015 0.00015 1.02672 D23 3.12713 -0.00000 0.00000 0.00012 0.00012 3.12724 D24 2.75865 0.00000 0.00000 0.00038 0.00038 2.75903 D25 -1.44832 0.00000 0.00000 0.00037 0.00037 -1.44795 D26 0.65223 -0.00000 0.00000 0.00034 0.00034 0.65257 D27 2.42830 -0.00000 0.00000 0.00008 0.00008 2.42838 D28 -0.04384 -0.00001 0.00000 0.00005 0.00005 -0.04379 D29 -0.05005 0.00001 0.00000 0.00043 0.00043 -0.04962 D30 -2.52219 0.00001 0.00000 0.00040 0.00040 -2.52179 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-4.131894D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5141 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0961 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0921 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0957 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5338 -DE/DX = 0.0 ! ! R6 R(2,9) 1.5051 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0885 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5141 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0885 -DE/DX = 0.0 ! ! R10 R(3,9) 1.5051 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0957 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0921 -DE/DX = 0.0 ! ! R14 R(9,10) 1.7899 -DE/DX = 0.0 ! ! R15 R(9,11) 1.7834 -DE/DX = 0.0 ! ! A1 A(2,1,13) 109.9876 -DE/DX = 0.0 ! ! A2 A(2,1,14) 112.6297 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.3372 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.1306 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.9297 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.675 -DE/DX = 0.0 ! ! A7 A(1,2,3) 123.621 -DE/DX = 0.0 ! ! A8 A(1,2,9) 122.9611 -DE/DX = 0.0 ! ! A9 A(1,2,12) 113.448 -DE/DX = 0.0 ! ! A10 A(3,2,12) 114.1799 -DE/DX = 0.0 ! ! A11 A(9,2,12) 112.8568 -DE/DX = 0.0 ! ! A12 A(2,3,4) 123.621 -DE/DX = 0.0 ! ! A13 A(2,3,8) 114.1799 -DE/DX = 0.0 ! ! A14 A(4,3,8) 113.448 -DE/DX = 0.0 ! ! A15 A(4,3,9) 122.9611 -DE/DX = 0.0 ! ! A16 A(8,3,9) 112.8568 -DE/DX = 0.0 ! ! A17 A(3,4,5) 109.9876 -DE/DX = 0.0 ! ! A18 A(3,4,6) 110.3372 -DE/DX = 0.0 ! ! A19 A(3,4,7) 112.6297 -DE/DX = 0.0 ! ! A20 A(5,4,6) 107.9297 -DE/DX = 0.0 ! ! A21 A(5,4,7) 108.1306 -DE/DX = 0.0 ! ! A22 A(6,4,7) 107.675 -DE/DX = 0.0 ! ! A23 A(2,9,10) 117.9989 -DE/DX = 0.0 ! ! A24 A(2,9,11) 120.014 -DE/DX = 0.0 ! ! A25 A(3,9,10) 117.9989 -DE/DX = 0.0 ! ! A26 A(3,9,11) 120.014 -DE/DX = 0.0 ! ! A27 A(10,9,11) 111.3897 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -85.4042 -DE/DX = 0.0 ! ! D2 D(13,1,2,9) -158.059 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 60.14 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) 35.2845 -DE/DX = 0.0 ! ! D5 D(14,1,2,9) -37.3702 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) -179.1712 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 155.6374 -DE/DX = 0.0 ! ! D8 D(15,1,2,9) 82.9826 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -58.8184 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 145.3216 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -145.3216 -DE/DX = 0.0 ! ! D13 D(12,2,3,8) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,9,10) -139.1314 -DE/DX = 0.0 ! ! D15 D(1,2,9,11) 2.5118 -DE/DX = 0.0 ! ! D16 D(12,2,9,10) 2.8679 -DE/DX = 0.0 ! ! D17 D(12,2,9,11) 144.511 -DE/DX = 0.0 ! ! D18 D(2,3,4,5) 85.4042 -DE/DX = 0.0 ! ! D19 D(2,3,4,6) -155.6374 -DE/DX = 0.0 ! ! D20 D(2,3,4,7) -35.2845 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) -60.14 -DE/DX = 0.0 ! ! D22 D(8,3,4,6) 58.8184 -DE/DX = 0.0 ! ! D23 D(8,3,4,7) 179.1712 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 158.059 -DE/DX = 0.0 ! ! D25 D(9,3,4,6) -82.9826 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 37.3702 -DE/DX = 0.0 ! ! D27 D(4,3,9,10) 139.1314 -DE/DX = 0.0 ! ! D28 D(4,3,9,11) -2.5118 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -2.8679 -DE/DX = 0.0 ! ! D30 D(8,3,9,11) -144.511 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.106363D+01 0.270348D+01 0.901783D+01 x 0.265146D+00 0.673933D+00 0.224800D+01 y 0.910566D+00 0.231443D+01 0.772010D+01 z -0.481537D+00 -0.122394D+01 -0.408264D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.702761D+02 0.104138D+02 0.115870D+02 aniso 0.130877D+02 0.193940D+01 0.215787D+01 xx 0.662892D+02 0.982304D+01 0.109296D+02 yx 0.141545D+01 0.209748D+00 0.233376D+00 yy 0.708208D+02 0.104946D+02 0.116768D+02 zx -0.587057D+01 -0.869929D+00 -0.967927D+00 zy -0.257063D+01 -0.380928D+00 -0.423839D+00 zz 0.737184D+02 0.109239D+02 0.121545D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.15109618 0.04255766 -0.05221035 6 0.78319506 -2.37970620 -1.25490955 6 3.56208216 -3.20356360 -1.25490955 6 5.66562276 -1.68192655 -0.05221035 1 5.80441458 -2.13602917 1.96391922 1 7.48137840 -2.14075468 -0.93544391 1 5.37711809 0.35359315 -0.23369063 1 3.83803455 -5.23691655 -1.11220323 6 2.27994259 -2.42969650 -3.67283128 17 1.56477295 -4.84197766 -5.93348517 17 3.13594953 0.45763165 -5.18557168 1 -0.55641542 -3.93409281 -1.11220323 1 -0.51496288 -0.26252166 1.96391922 1 1.20021925 1.59191946 -0.23369063 1 -1.92352732 0.64752021 -0.93544391 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.106363D+01 0.270348D+01 0.901783D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.106363D+01 0.270348D+01 0.901783D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.702761D+02 0.104138D+02 0.115870D+02 aniso 0.130877D+02 0.193940D+01 0.215787D+01 xx 0.638371D+02 0.945969D+01 0.105253D+02 yx 0.263252D+01 0.390099D+00 0.434043D+00 yy 0.719362D+02 0.106598D+02 0.118607D+02 zx 0.115945D+01 0.171813D+00 0.191168D+00 zy 0.391086D+01 0.579530D+00 0.644814D+00 zz 0.750549D+02 0.111220D+02 0.123749D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\03-Jul-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H8Cl2 cichlorocarbene cis-2-butene adduct\\0,1\C,-0.0801154208, -0.0230657716,-0.02670331\C,0.0461861088,-0.005404926,1.4820242575\C,1 .3897616129,-0.0054049286,2.2218294505\C,2.732233844,-0.023065777,1.52 18442666\H,3.0331950437,0.9985712635,1.2628602928\H,3.4998082967,-0.44 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FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 7 minutes 16.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.8 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:26:43 2021.