Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/623034/Gau-3628.inp" -scrdir="/scratch/webmo-13362/623034/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3629. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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 trans-2-butene adduct S,S ------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 H 4 B4 3 A3 1 D2 0 H 4 B5 3 A4 1 D3 0 H 4 B6 3 A5 1 D4 0 H 3 B7 1 A6 2 D5 0 C 1 B8 2 A7 3 D6 0 Cl 9 B9 1 A8 2 D7 0 Cl 9 B10 1 A9 2 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 H 12 B13 1 A12 2 D11 0 H 12 B14 1 A13 2 D12 0 Variables: B1 1.0943 B2 1.50951 B3 1.52648 B4 1.11413 B5 1.11416 B6 1.11405 B7 1.0943 B8 1.53827 B9 1.10355 B10 1.10355 B11 1.52648 B12 1.11416 B13 1.11405 B14 1.11413 A1 118.80965 A2 116.35173 A3 109.33412 A4 109.78888 A5 113.99573 A6 118.80965 A7 120.57231 A8 123.16321 A9 120.48007 A10 111.22709 A11 109.78888 A12 113.99573 A13 109.33412 D1 1.04507 D2 85.45173 D3 -155.99158 D4 -34.29254 D5 138.23075 D6 -71.0056 D7 -143.75659 D8 -4.62852 D9 139.20695 D10 63.71443 D11 -174.58653 D12 -54.84225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0943 estimate D2E/DX2 ! ! R2 R(1,3) 1.5095 estimate D2E/DX2 ! ! R3 R(1,9) 1.5383 estimate D2E/DX2 ! ! R4 R(1,12) 1.5265 estimate D2E/DX2 ! ! R5 R(3,4) 1.5265 estimate D2E/DX2 ! ! R6 R(3,8) 1.0943 estimate D2E/DX2 ! ! R7 R(3,9) 1.5383 estimate D2E/DX2 ! ! R8 R(4,5) 1.1141 estimate D2E/DX2 ! ! R9 R(4,6) 1.1142 estimate D2E/DX2 ! ! R10 R(4,7) 1.114 estimate D2E/DX2 ! ! R11 R(9,10) 1.1036 estimate D2E/DX2 ! ! R12 R(9,11) 1.1036 estimate D2E/DX2 ! ! R13 R(12,13) 1.1142 estimate D2E/DX2 ! ! R14 R(12,14) 1.114 estimate D2E/DX2 ! ! R15 R(12,15) 1.1141 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.8097 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.5723 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.2271 estimate D2E/DX2 ! ! A4 A(3,1,12) 116.3517 estimate D2E/DX2 ! ! A5 A(9,1,12) 120.6238 estimate D2E/DX2 ! ! A6 A(1,3,4) 116.3517 estimate D2E/DX2 ! ! A7 A(1,3,8) 118.8097 estimate D2E/DX2 ! ! A8 A(4,3,8) 111.2271 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.6238 estimate D2E/DX2 ! ! A10 A(8,3,9) 120.5723 estimate D2E/DX2 ! ! A11 A(3,4,5) 109.3341 estimate D2E/DX2 ! ! A12 A(3,4,6) 109.7889 estimate D2E/DX2 ! ! A13 A(3,4,7) 113.9957 estimate D2E/DX2 ! ! A14 A(5,4,6) 108.2006 estimate D2E/DX2 ! ! A15 A(5,4,7) 107.0408 estimate D2E/DX2 ! ! A16 A(6,4,7) 108.3015 estimate D2E/DX2 ! ! A17 A(1,9,10) 123.1632 estimate D2E/DX2 ! ! A18 A(1,9,11) 120.4801 estimate D2E/DX2 ! ! A19 A(3,9,10) 120.4801 estimate D2E/DX2 ! ! A20 A(3,9,11) 123.1632 estimate D2E/DX2 ! ! A21 A(10,9,11) 105.5486 estimate D2E/DX2 ! ! A22 A(1,12,13) 109.7889 estimate D2E/DX2 ! ! A23 A(1,12,14) 113.9957 estimate D2E/DX2 ! ! A24 A(1,12,15) 109.3341 estimate D2E/DX2 ! ! A25 A(13,12,14) 108.3015 estimate D2E/DX2 ! ! A26 A(13,12,15) 108.2006 estimate D2E/DX2 ! ! A27 A(14,12,15) 107.0408 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 1.0451 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 138.2308 estimate D2E/DX2 ! ! D3 D(12,1,3,4) -136.1406 estimate D2E/DX2 ! ! D4 D(12,1,3,8) 1.0451 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -143.7566 estimate D2E/DX2 ! ! D6 D(2,1,9,11) -4.6285 estimate D2E/DX2 ! ! D7 D(12,1,9,10) 3.2125 estimate D2E/DX2 ! ! D8 D(12,1,9,11) 142.3406 estimate D2E/DX2 ! ! D9 D(2,1,12,13) 63.7144 estimate D2E/DX2 ! ! D10 D(2,1,12,14) -174.5865 estimate D2E/DX2 ! ! D11 D(2,1,12,15) -54.8422 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -155.9916 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -34.2925 estimate D2E/DX2 ! ! D14 D(3,1,12,15) 85.4517 estimate D2E/DX2 ! ! D15 D(9,1,12,13) -86.0553 estimate D2E/DX2 ! ! D16 D(9,1,12,14) 35.6438 estimate D2E/DX2 ! ! D17 D(9,1,12,15) 155.388 estimate D2E/DX2 ! ! D18 D(1,3,4,5) 85.4517 estimate D2E/DX2 ! ! D19 D(1,3,4,6) -155.9916 estimate D2E/DX2 ! ! D20 D(1,3,4,7) -34.2925 estimate D2E/DX2 ! ! D21 D(8,3,4,5) -54.8422 estimate D2E/DX2 ! ! D22 D(8,3,4,6) 63.7144 estimate D2E/DX2 ! ! D23 D(8,3,4,7) -174.5865 estimate D2E/DX2 ! ! D24 D(9,3,4,5) 155.388 estimate D2E/DX2 ! ! D25 D(9,3,4,6) -86.0553 estimate D2E/DX2 ! ! D26 D(9,3,4,7) 35.6438 estimate D2E/DX2 ! ! D27 D(4,3,9,10) 142.3406 estimate D2E/DX2 ! ! D28 D(4,3,9,11) 3.2125 estimate D2E/DX2 ! ! D29 D(8,3,9,10) -4.6285 estimate D2E/DX2 ! ! D30 D(8,3,9,11) -143.7566 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 1 0 0.000000 0.000000 1.094304 3 6 0 1.322669 0.000000 -0.727433 4 6 0 2.575438 -0.024948 0.144394 5 1 0 2.821322 -1.079466 0.406735 6 1 0 3.435871 0.403117 -0.419309 7 1 0 2.471911 0.534174 1.102396 8 1 0 1.440113 -0.638726 -1.608193 9 6 0 0.431069 1.252313 -0.782401 10 17 0 -0.039533 1.563210 -1.730930 11 17 0 0.672294 2.188897 -0.250940 12 6 0 -1.077249 -0.929628 -0.552685 13 1 0 -2.084806 -0.557548 -0.256494 14 1 0 -1.056501 -1.038552 -1.661202 15 1 0 -0.941954 -1.948178 -0.121941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094304 0.000000 3 C 1.509507 2.251262 0.000000 4 C 2.579603 2.745147 1.526478 0.000000 5 H 3.048038 3.098040 2.167382 1.114132 0.000000 6 H 3.484757 3.776074 2.173262 1.114156 1.805012 7 H 2.758798 2.528982 2.225843 1.114049 1.791609 8 H 2.251262 3.128160 1.094304 2.176522 2.482323 9 C 1.538265 2.296982 1.538265 2.662454 3.544650 10 Cl 2.332660 3.229107 2.303524 3.588475 4.442728 11 Cl 2.303524 2.655736 2.332660 2.946075 3.966492 12 C 1.526478 2.176522 2.579603 3.827073 4.017685 13 H 2.173262 2.545964 3.484757 4.707680 4.978189 14 H 2.225843 3.128513 2.758798 4.180735 4.394946 15 H 2.167382 2.482323 3.048038 4.017685 3.898257 6 7 8 9 10 6 H 0.000000 7 H 1.806095 0.000000 8 H 2.545964 3.128513 0.000000 9 C 3.143533 2.869359 2.296982 0.000000 10 Cl 3.891606 3.923519 2.655736 1.103553 0.000000 11 Cl 3.294649 2.794325 3.229107 1.103553 1.757427 12 C 4.707680 4.180735 2.745147 2.662454 2.946075 13 H 5.606002 4.878741 3.776074 3.143533 3.294649 14 H 4.878741 4.749804 2.528982 2.869359 2.794325 15 H 4.978189 4.394946 3.098040 3.544650 3.966492 11 12 13 14 15 11 Cl 0.000000 12 C 3.588475 0.000000 13 H 3.891606 1.114156 0.000000 14 H 3.923519 1.114049 1.806095 0.000000 15 H 4.442728 1.114132 1.805012 1.791609 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.754754 -0.910471 2 1 0 -0.895860 1.282100 -1.252292 3 6 0 -0.000000 -0.754754 -0.910471 4 6 0 -1.268881 -1.432327 -1.421323 5 1 0 -1.218434 -1.521354 -2.530745 6 1 0 -1.347404 -2.457909 -0.993117 7 1 0 -2.205866 -0.879952 -1.180395 8 1 0 0.895860 -1.282100 -1.252292 9 6 0 0.000000 0.000000 0.429904 10 17 0 0.877574 -0.044744 1.097506 11 17 0 -0.877574 0.044744 1.097506 12 6 0 1.268881 1.432327 -1.421323 13 1 0 1.347404 2.457909 -0.993117 14 1 0 2.205866 0.879952 -1.180395 15 1 0 1.218434 1.521354 -2.530745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5870977 2.3232162 1.5483297 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 547.4271210357 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 1.73D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 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 (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (A) (B) (B) Virtual (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1114.16167970 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.9962 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.52520-101.52519 -10.28944 -10.19390 -10.19365 Alpha occ. eigenvalues -- -10.18730 -10.18730 -9.49313 -9.49312 -7.25881 Alpha occ. eigenvalues -- -7.25840 -7.23838 -7.23816 -7.23753 -7.23748 Alpha occ. eigenvalues -- -1.31606 -0.95823 -0.88383 -0.74390 -0.69892 Alpha occ. eigenvalues -- -0.68506 -0.57508 -0.56295 -0.55022 -0.51380 Alpha occ. eigenvalues -- -0.44364 -0.42874 -0.40893 -0.40040 -0.38160 Alpha occ. eigenvalues -- -0.37271 -0.35974 -0.30100 -0.26772 -0.20059 Alpha occ. eigenvalues -- -0.18575 Alpha virt. eigenvalues -- 0.04090 0.10270 0.11422 0.11620 0.12045 Alpha virt. eigenvalues -- 0.14613 0.15827 0.16136 0.16993 0.17121 Alpha virt. eigenvalues -- 0.17637 0.21293 0.23313 0.25602 0.28330 Alpha virt. eigenvalues -- 0.34433 0.40810 0.42252 0.43545 0.45954 Alpha virt. eigenvalues -- 0.46978 0.48308 0.51558 0.51740 0.56138 Alpha virt. eigenvalues -- 0.56152 0.58720 0.59834 0.61272 0.63831 Alpha virt. eigenvalues -- 0.66926 0.71358 0.71457 0.74102 0.75952 Alpha virt. eigenvalues -- 0.77723 0.78734 0.80658 0.84323 0.86653 Alpha virt. eigenvalues -- 0.86974 0.89142 0.89408 0.91099 0.91448 Alpha virt. eigenvalues -- 0.94064 0.95070 1.00365 1.00934 1.03380 Alpha virt. eigenvalues -- 1.07949 1.16929 1.20968 1.22632 1.26897 Alpha virt. eigenvalues -- 1.28612 1.35340 1.49266 1.53353 1.62757 Alpha virt. eigenvalues -- 1.65742 1.73486 1.76922 1.87049 1.90224 Alpha virt. eigenvalues -- 1.92588 1.97864 1.99566 1.99978 2.08683 Alpha virt. eigenvalues -- 2.11782 2.14447 2.22209 2.22624 2.26846 Alpha virt. eigenvalues -- 2.30081 2.38648 2.41323 2.49161 2.57505 Alpha virt. eigenvalues -- 2.68601 2.75929 2.77843 2.78440 3.17736 Alpha virt. eigenvalues -- 3.20844 4.13138 4.21198 4.21548 4.41033 Alpha virt. eigenvalues -- 4.45872 4.57553 4.79166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.562838 0.362633 0.034328 -0.022852 -0.005934 0.005554 2 H 0.362633 0.563869 -0.021961 -0.005475 0.001223 0.000092 3 C 0.034328 -0.021961 5.562838 0.358746 -0.027330 -0.038173 4 C -0.022852 -0.005475 0.358746 5.098527 0.357126 0.368622 5 H -0.005934 0.001223 -0.027330 0.357126 0.581872 -0.031795 6 H 0.005554 0.000092 -0.038173 0.368622 -0.031795 0.581394 7 H -0.003763 0.002163 -0.029712 0.368033 -0.027269 -0.028289 8 H -0.021961 0.001944 0.362633 -0.042642 -0.002280 -0.001259 9 C 0.336056 -0.024309 0.336056 -0.022601 0.005091 -0.005055 10 Cl -0.143261 0.012799 -0.144935 0.011164 -0.000722 -0.000132 11 Cl -0.144935 -0.007951 -0.143261 -0.021346 0.000100 0.002967 12 C 0.358746 -0.042642 -0.022852 0.002058 0.000261 -0.000130 13 H -0.038173 -0.001259 0.005554 -0.000130 -0.000006 0.000003 14 H -0.029712 0.004077 -0.003763 0.000098 -0.000001 0.000001 15 H -0.027330 -0.002280 -0.005934 0.000261 -0.000053 -0.000006 7 8 9 10 11 12 1 C -0.003763 -0.021961 0.336056 -0.143261 -0.144935 0.358746 2 H 0.002163 0.001944 -0.024309 0.012799 -0.007951 -0.042642 3 C -0.029712 0.362633 0.336056 -0.144935 -0.143261 -0.022852 4 C 0.368033 -0.042642 -0.022601 0.011164 -0.021346 0.002058 5 H -0.027269 -0.002280 0.005091 -0.000722 0.000100 0.000261 6 H -0.028289 -0.001259 -0.005055 -0.000132 0.002967 -0.000130 7 H 0.551053 0.004077 -0.007098 0.001470 0.012462 0.000098 8 H 0.004077 0.563869 -0.024309 -0.007951 0.012799 -0.005475 9 C -0.007098 -0.024309 5.107175 0.067521 0.067521 -0.022601 10 Cl 0.001470 -0.007951 0.067521 18.263123 -1.018502 -0.021346 11 Cl 0.012462 0.012799 0.067521 -1.018502 18.263123 0.011164 12 C 0.000098 -0.005475 -0.022601 -0.021346 0.011164 5.098527 13 H 0.000001 0.000092 -0.005055 0.002967 -0.000132 0.368622 14 H -0.000002 0.002163 -0.007098 0.012462 0.001470 0.368033 15 H -0.000001 0.001223 0.005091 0.000100 -0.000722 0.357126 13 14 15 1 C -0.038173 -0.029712 -0.027330 2 H -0.001259 0.004077 -0.002280 3 C 0.005554 -0.003763 -0.005934 4 C -0.000130 0.000098 0.000261 5 H -0.000006 -0.000001 -0.000053 6 H 0.000003 0.000001 -0.000006 7 H 0.000001 -0.000002 -0.000001 8 H 0.000092 0.002163 0.001223 9 C -0.005055 -0.007098 0.005091 10 Cl 0.002967 0.012462 0.000100 11 Cl -0.000132 0.001470 -0.000722 12 C 0.368622 0.368033 0.357126 13 H 0.581394 -0.028289 -0.031795 14 H -0.028289 0.551053 -0.027269 15 H -0.031795 -0.027269 0.581872 Mulliken charges: 1 1 C -0.222234 2 H 0.157077 3 C -0.222234 4 C -0.449589 5 H 0.149717 6 H 0.146205 7 H 0.156774 8 H 0.157077 9 C 0.193614 10 Cl -0.034757 11 Cl -0.034757 12 C -0.449589 13 H 0.146205 14 H 0.156774 15 H 0.149717 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065157 3 C -0.065157 4 C 0.003107 9 C 0.193614 10 Cl -0.034757 11 Cl -0.034757 12 C 0.003107 Electronic spatial extent (au): = 885.8925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.4060 Tot= 1.4060 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0388 YY= -53.9802 ZZ= -55.1976 XY= -0.2103 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6333 YY= 1.4253 ZZ= 0.2080 XY= -0.2103 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 10.6522 XYY= -0.0000 XXY= -0.0000 XXZ= 1.8679 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5141 XYZ= 0.8805 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.1558 YYYY= -312.2706 ZZZZ= -498.4733 XXXY= -84.2441 XXXZ= 0.0000 YYYX= -81.8246 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -115.0532 XXZZ= -142.3435 YYZZ= -138.0963 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -28.6192 N-N= 5.474271210357D+02 E-N=-3.735581575228D+03 KE= 1.118415536191D+03 Symmetry A KE= 5.766184339529D+02 Symmetry B KE= 5.417971022385D+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 -0.017019669 -0.073434870 0.000711440 2 1 0.005264829 0.008329033 -0.002872513 3 6 0.039664766 -0.049721970 0.040463409 4 6 0.008972549 0.001365861 -0.002655949 5 1 -0.000996948 0.009454892 -0.002968753 6 1 -0.004916881 -0.004898303 0.008096283 7 1 -0.000987135 -0.004321745 -0.012423714 8 1 -0.007936062 0.006198645 -0.001984504 9 6 0.363464698 -1.976726481 0.660876127 10 17 -0.959038975 0.366547906 -1.935342071 11 17 0.577060072 1.710869289 1.240802162 12 6 -0.009166445 -0.000311342 0.002303394 13 1 0.007067983 -0.006800606 -0.004185003 14 1 0.000982845 0.004345076 0.012415914 15 1 -0.002415626 0.009104615 -0.003236220 ------------------------------------------------------------------- Cartesian Forces: Max 1.976726481 RMS 0.559526876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.175709946 RMS 0.364845342 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 --- 0.00416 0.00416 0.01773 0.01941 0.02546 Eigenvalues --- 0.03994 0.04110 0.04287 0.05296 0.05296 Eigenvalues --- 0.05784 0.05784 0.09245 0.10588 0.14761 Eigenvalues --- 0.15190 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18396 0.23068 0.25112 Eigenvalues --- 0.26968 0.29751 0.29751 0.29935 0.32164 Eigenvalues --- 0.32164 0.32166 0.32166 0.32175 0.32175 Eigenvalues --- 0.34320 0.34320 9.69543 9.69543 RFO step: Lambda=-9.87453845D-01 EMin= 4.15694723D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.03725662 RMS(Int)= 0.00246276 Iteration 2 RMS(Cart)= 0.00212624 RMS(Int)= 0.00053484 Iteration 3 RMS(Cart)= 0.00000819 RMS(Int)= 0.00053478 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053478 ClnCor: largest displacement from symmetrization is 1.88D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06793 -0.00287 0.00000 -0.00173 -0.00173 2.06620 R2 2.85256 0.03308 0.00000 0.01509 0.01405 2.86661 R3 2.90690 0.03851 0.00000 0.02689 0.02740 2.93430 R4 2.88463 -0.00401 0.00000 -0.00250 -0.00250 2.88212 R5 2.88463 -0.00401 0.00000 -0.00250 -0.00250 2.88212 R6 2.06793 -0.00287 0.00000 -0.00173 -0.00173 2.06620 R7 2.90690 0.03851 0.00000 0.02689 0.02740 2.93430 R8 2.10540 -0.00987 0.00000 -0.00605 -0.00605 2.09936 R9 2.10545 -0.00978 0.00000 -0.00599 -0.00599 2.09946 R10 2.10525 -0.01276 0.00000 -0.00782 -0.00782 2.09743 R11 2.08541 2.17571 0.00000 0.16333 0.16333 2.24875 R12 2.08541 2.17571 0.00000 0.16333 0.16333 2.24875 R13 2.10545 -0.00978 0.00000 -0.00599 -0.00599 2.09946 R14 2.10525 -0.01276 0.00000 -0.00782 -0.00782 2.09743 R15 2.10540 -0.00987 0.00000 -0.00605 -0.00605 2.09936 A1 2.07362 -0.01072 0.00000 -0.00738 -0.00744 2.06618 A2 2.10438 -0.00589 0.00000 -0.00445 -0.00450 2.09988 A3 1.94128 0.00339 0.00000 0.00286 0.00296 1.94424 A4 2.03072 0.00985 0.00000 0.00587 0.00575 2.03647 A5 2.10528 0.00110 0.00000 0.00018 0.00007 2.10535 A6 2.03072 0.00985 0.00000 0.00587 0.00575 2.03647 A7 2.07362 -0.01072 0.00000 -0.00738 -0.00744 2.06618 A8 1.94128 0.00339 0.00000 0.00286 0.00296 1.94424 A9 2.10528 0.00110 0.00000 0.00018 0.00007 2.10535 A10 2.10438 -0.00589 0.00000 -0.00445 -0.00450 2.09988 A11 1.90824 0.00097 0.00000 0.00068 0.00068 1.90892 A12 1.91618 0.00672 0.00000 0.00471 0.00471 1.92088 A13 1.98960 -0.00565 0.00000 -0.00396 -0.00396 1.98564 A14 1.88846 -0.00310 0.00000 -0.00213 -0.00214 1.88632 A15 1.86821 0.00208 0.00000 0.00144 0.00144 1.86965 A16 1.89022 -0.00116 0.00000 -0.00083 -0.00082 1.88940 A17 2.14960 -0.09151 0.00000 -0.06281 -0.06374 2.08586 A18 2.10277 -0.07665 0.00000 -0.05309 -0.05428 2.04849 A19 2.10277 -0.07665 0.00000 -0.05309 -0.05428 2.04849 A20 2.14960 -0.09151 0.00000 -0.06281 -0.06374 2.08586 A21 1.84217 0.20641 0.00000 0.14363 0.14499 1.98716 A22 1.91618 0.00672 0.00000 0.00471 0.00471 1.92088 A23 1.98960 -0.00565 0.00000 -0.00396 -0.00396 1.98564 A24 1.90824 0.00097 0.00000 0.00068 0.00068 1.90892 A25 1.89022 -0.00116 0.00000 -0.00083 -0.00082 1.88940 A26 1.88846 -0.00310 0.00000 -0.00213 -0.00214 1.88632 A27 1.86821 0.00208 0.00000 0.00144 0.00144 1.86965 D1 0.01824 0.00013 0.00000 0.00013 0.00011 0.01835 D2 2.41258 0.00511 0.00000 0.00327 0.00314 2.41572 D3 -2.37610 -0.00485 0.00000 -0.00300 -0.00292 -2.37902 D4 0.01824 0.00013 0.00000 0.00013 0.00011 0.01835 D5 -2.50903 -0.06971 0.00000 -0.04918 -0.04787 -2.55690 D6 -0.08078 0.07143 0.00000 0.05089 0.04972 -0.03106 D7 0.05607 -0.07145 0.00000 -0.05109 -0.04986 0.00621 D8 2.48431 0.06969 0.00000 0.04898 0.04773 2.53205 D9 1.11203 -0.00074 0.00000 -0.00066 -0.00065 1.11137 D10 -3.04711 -0.00117 0.00000 -0.00099 -0.00099 -3.04810 D11 -0.95718 -0.00155 0.00000 -0.00127 -0.00127 -0.95845 D12 -2.72257 -0.00227 0.00000 -0.00214 -0.00226 -2.72483 D13 -0.59852 -0.00270 0.00000 -0.00247 -0.00260 -0.60111 D14 1.49141 -0.00307 0.00000 -0.00276 -0.00288 1.48853 D15 -1.50195 0.00361 0.00000 0.00323 0.00336 -1.49859 D16 0.62210 0.00318 0.00000 0.00290 0.00303 0.62513 D17 2.71203 0.00281 0.00000 0.00262 0.00274 2.71477 D18 1.49141 -0.00307 0.00000 -0.00276 -0.00288 1.48853 D19 -2.72257 -0.00227 0.00000 -0.00214 -0.00226 -2.72483 D20 -0.59852 -0.00270 0.00000 -0.00247 -0.00260 -0.60111 D21 -0.95718 -0.00155 0.00000 -0.00127 -0.00127 -0.95845 D22 1.11203 -0.00074 0.00000 -0.00066 -0.00065 1.11137 D23 -3.04711 -0.00117 0.00000 -0.00099 -0.00099 -3.04810 D24 2.71203 0.00281 0.00000 0.00262 0.00274 2.71477 D25 -1.50195 0.00361 0.00000 0.00323 0.00336 -1.49859 D26 0.62210 0.00318 0.00000 0.00290 0.00303 0.62513 D27 2.48431 0.06969 0.00000 0.04898 0.04773 2.53205 D28 0.05607 -0.07145 0.00000 -0.05109 -0.04986 0.00621 D29 -0.08078 0.07143 0.00000 0.05089 0.04972 -0.03106 D30 -2.50903 -0.06971 0.00000 -0.04918 -0.04787 -2.55690 Item Value Threshold Converged? Maximum Force 2.175710 0.000450 NO RMS Force 0.364845 0.000300 NO Maximum Displacement 0.187533 0.001800 NO RMS Displacement 0.037838 0.001200 NO Predicted change in Energy=-5.284835D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004405 -0.004077 -0.000313 2 1 0 -0.001240 -0.003473 1.093070 3 6 0 1.328089 -0.001444 -0.725275 4 6 0 2.580864 -0.023127 0.144309 5 1 0 2.827671 -1.073485 0.408895 6 1 0 3.440826 0.402518 -0.415678 7 1 0 2.474304 0.537299 1.096397 8 1 0 1.442262 -0.640197 -1.605306 9 6 0 0.429079 1.263138 -0.786020 10 17 0 -0.091678 1.514716 -1.826014 11 17 0 0.726724 2.224968 -0.151702 12 6 0 -1.082949 -0.929963 -0.553097 13 1 0 -2.088887 -0.561704 -0.258534 14 1 0 -1.060400 -1.033488 -1.657940 15 1 0 -0.949616 -1.947017 -0.126489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093388 0.000000 3 C 1.516943 2.252443 0.000000 4 C 2.589381 2.750964 1.525153 0.000000 5 H 3.054789 3.100929 2.164339 1.110933 0.000000 6 H 3.493918 3.780076 2.173176 1.110987 1.798462 7 H 2.764029 2.533923 2.218680 1.109912 1.786659 8 H 2.252443 3.125756 1.093388 2.176773 2.482761 9 C 1.552764 2.306612 1.552764 2.673980 3.555401 10 Cl 2.376454 3.291524 2.350767 3.659183 4.496243 11 Cl 2.350767 2.654305 2.376454 2.929060 3.950701 12 C 1.525153 2.176773 2.589381 3.838262 4.029761 13 H 2.173176 2.548868 3.493918 4.717937 4.987978 14 H 2.218680 3.122628 2.764029 4.186613 4.403465 15 H 2.164339 2.482761 3.054789 4.029761 3.913770 6 7 8 9 10 6 H 0.000000 7 H 1.799640 0.000000 8 H 2.548868 3.122628 0.000000 9 C 3.154115 2.872852 2.306612 0.000000 10 Cl 3.962905 4.009999 2.654305 1.189986 0.000000 11 Cl 3.279841 2.731302 3.291524 1.189986 1.994382 12 C 4.717937 4.186613 2.750964 2.673980 2.929060 13 H 5.615349 4.885321 3.780076 3.154115 3.279841 14 H 4.885321 4.748459 2.533923 2.872852 2.731302 15 H 4.987978 4.403465 3.100929 3.555401 3.950701 11 12 13 14 15 11 Cl 0.000000 12 C 3.659183 0.000000 13 H 3.962905 1.110987 0.000000 14 H 4.009999 1.109912 1.799640 0.000000 15 H 4.496243 1.110933 1.798462 1.786659 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.758471 -0.910976 2 1 0 -0.899287 1.278229 -1.252488 3 6 0 0.000000 -0.758471 -0.910976 4 6 0 -1.264893 -1.443298 -1.418077 5 1 0 -1.217750 -1.531823 -2.524473 6 1 0 -1.340398 -2.467057 -0.993212 7 1 0 -2.198811 -0.895655 -1.173562 8 1 0 0.899287 -1.278229 -1.252488 9 6 0 0.000000 0.000000 0.443940 10 17 0 0.996387 -0.040024 1.093307 11 17 0 -0.996387 0.040024 1.093307 12 6 0 1.264893 1.443298 -1.418077 13 1 0 1.340398 2.467057 -0.993212 14 1 0 2.198811 0.895655 -1.173562 15 1 0 1.217750 1.531823 -2.524473 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3879262 2.2704764 1.5037630 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 527.2938400983 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 2.25D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003082 Ang= -0.35 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1114.79140073 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.9987 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 -0.009713238 -0.061829856 -0.005433851 2 1 0.004626975 0.008191379 -0.002103916 3 6 0.028404740 -0.039825100 0.039420007 4 6 0.007558485 0.000308714 -0.003258453 5 1 -0.000776662 0.007991190 -0.002211831 6 1 -0.003819351 -0.003889239 0.006754164 7 1 -0.000368643 -0.003944614 -0.009895584 8 1 -0.007209181 0.005852119 -0.002591226 9 6 0.218027799 -1.185758412 0.396432908 10 17 -0.617888676 0.201088504 -1.231743981 11 17 0.384672320 1.067273867 0.807694210 12 6 -0.007561154 -0.000294199 0.003253601 13 1 0.005567275 -0.005616960 -0.003575970 14 1 0.000551123 0.002952187 0.010227380 15 1 -0.002071812 0.007500420 -0.002967457 ------------------------------------------------------------------- Cartesian Forces: Max 1.231743981 RMS 0.349548357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.389399156 RMS 0.232248872 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= -6.30D-01 DEPred=-5.28D-01 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9448D-01 Trust test= 1.19D+00 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.603 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05688095 RMS(Int)= 0.02168561 Iteration 2 RMS(Cart)= 0.02234218 RMS(Int)= 0.00296644 Iteration 3 RMS(Cart)= 0.00059390 RMS(Int)= 0.00292085 Iteration 4 RMS(Cart)= 0.00000402 RMS(Int)= 0.00292085 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00292085 ClnCor: largest displacement from symmetrization is 4.27D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06620 -0.00209 -0.00346 0.00000 -0.00346 2.06274 R2 2.86661 0.00760 0.02810 0.00000 0.02380 2.89040 R3 2.93430 0.03845 0.05480 0.00000 0.05688 2.99118 R4 2.88212 -0.00279 -0.00501 0.00000 -0.00501 2.87712 R5 2.88212 -0.00279 -0.00501 0.00000 -0.00501 2.87712 R6 2.06620 -0.00209 -0.00346 0.00000 -0.00346 2.06274 R7 2.93430 0.03845 0.05480 0.00000 0.05688 2.99118 R8 2.09936 -0.00825 -0.01209 0.00000 -0.01209 2.08727 R9 2.09946 -0.00785 -0.01198 0.00000 -0.01198 2.08748 R10 2.09743 -0.01045 -0.01563 0.00000 -0.01563 2.08180 R11 2.24875 1.38940 0.32667 0.00000 0.32667 2.57542 R12 2.24875 1.38940 0.32667 0.00000 0.32667 2.57542 R13 2.09946 -0.00785 -0.01198 0.00000 -0.01198 2.08748 R14 2.09743 -0.01045 -0.01563 0.00000 -0.01563 2.08180 R15 2.09936 -0.00825 -0.01209 0.00000 -0.01209 2.08727 A1 2.06618 -0.00986 -0.01489 0.00000 -0.01521 2.05097 A2 2.09988 -0.00635 -0.00900 0.00000 -0.00921 2.09068 A3 1.94424 0.00422 0.00592 0.00000 0.00631 1.95055 A4 2.03647 0.00608 0.01149 0.00000 0.01109 2.04756 A5 2.10535 -0.00019 0.00014 0.00000 -0.00031 2.10504 A6 2.03647 0.00608 0.01149 0.00000 0.01109 2.04756 A7 2.06618 -0.00986 -0.01489 0.00000 -0.01521 2.05097 A8 1.94424 0.00422 0.00592 0.00000 0.00631 1.95055 A9 2.10535 -0.00019 0.00014 0.00000 -0.00031 2.10504 A10 2.09988 -0.00635 -0.00900 0.00000 -0.00921 2.09068 A11 1.90892 0.00092 0.00137 0.00000 0.00135 1.91028 A12 1.92088 0.00568 0.00941 0.00000 0.00942 1.93030 A13 1.98564 -0.00395 -0.00792 0.00000 -0.00791 1.97773 A14 1.88632 -0.00268 -0.00427 0.00000 -0.00429 1.88203 A15 1.86965 0.00116 0.00287 0.00000 0.00287 1.87252 A16 1.88940 -0.00129 -0.00164 0.00000 -0.00161 1.88778 A17 2.08586 -0.03859 -0.12748 0.00000 -0.13247 1.95339 A18 2.04849 -0.02762 -0.10856 0.00000 -0.11475 1.93374 A19 2.04849 -0.02762 -0.10856 0.00000 -0.11475 1.93374 A20 2.08586 -0.03859 -0.12748 0.00000 -0.13247 1.95339 A21 1.98716 0.08374 0.28998 0.00000 0.29646 2.28362 A22 1.92088 0.00568 0.00941 0.00000 0.00942 1.93030 A23 1.98564 -0.00395 -0.00792 0.00000 -0.00791 1.97773 A24 1.90892 0.00092 0.00137 0.00000 0.00135 1.91028 A25 1.88940 -0.00129 -0.00164 0.00000 -0.00161 1.88778 A26 1.88632 -0.00268 -0.00427 0.00000 -0.00429 1.88203 A27 1.86965 0.00116 0.00287 0.00000 0.00287 1.87252 D1 0.01835 0.00081 0.00022 0.00000 0.00012 0.01847 D2 2.41572 0.00324 0.00628 0.00000 0.00576 2.42148 D3 -2.37902 -0.00162 -0.00584 0.00000 -0.00553 -2.38455 D4 0.01835 0.00081 0.00022 0.00000 0.00012 0.01847 D5 -2.55690 -0.02781 -0.09574 0.00000 -0.08825 -2.64514 D6 -0.03106 0.03103 0.09945 0.00000 0.09256 0.06150 D7 0.00621 -0.03108 -0.09972 0.00000 -0.09254 -0.08633 D8 2.53205 0.02776 0.09547 0.00000 0.08827 2.62031 D9 1.11137 -0.00065 -0.00131 0.00000 -0.00131 1.11006 D10 -3.04810 -0.00088 -0.00198 0.00000 -0.00200 -3.05009 D11 -0.95845 -0.00134 -0.00255 0.00000 -0.00256 -0.96101 D12 -2.72483 -0.00427 -0.00453 0.00000 -0.00499 -2.72982 D13 -0.60111 -0.00450 -0.00519 0.00000 -0.00568 -0.60679 D14 1.48853 -0.00496 -0.00576 0.00000 -0.00624 1.48229 D15 -1.49859 0.00545 0.00672 0.00000 0.00722 -1.49137 D16 0.62513 0.00522 0.00605 0.00000 0.00653 0.63166 D17 2.71477 0.00476 0.00548 0.00000 0.00596 2.72074 D18 1.48853 -0.00496 -0.00576 0.00000 -0.00624 1.48229 D19 -2.72483 -0.00427 -0.00453 0.00000 -0.00499 -2.72982 D20 -0.60111 -0.00450 -0.00519 0.00000 -0.00568 -0.60679 D21 -0.95845 -0.00134 -0.00255 0.00000 -0.00256 -0.96101 D22 1.11137 -0.00065 -0.00131 0.00000 -0.00131 1.11006 D23 -3.04810 -0.00088 -0.00198 0.00000 -0.00200 -3.05009 D24 2.71477 0.00476 0.00548 0.00000 0.00596 2.72074 D25 -1.49859 0.00545 0.00672 0.00000 0.00722 -1.49137 D26 0.62513 0.00522 0.00605 0.00000 0.00653 0.63166 D27 2.53205 0.02776 0.09547 0.00000 0.08827 2.62031 D28 0.00621 -0.03108 -0.09972 0.00000 -0.09254 -0.08633 D29 -0.03106 0.03103 0.09945 0.00000 0.09256 0.06150 D30 -2.55690 -0.02781 -0.09574 0.00000 -0.08825 -2.64514 Item Value Threshold Converged? Maximum Force 1.389399 0.000450 NO RMS Force 0.232249 0.000300 NO Maximum Displacement 0.404042 0.001800 NO RMS Displacement 0.079061 0.001200 NO Predicted change in Energy=-3.715617D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013089 -0.006548 -0.003178 2 1 0 -0.002825 -0.004819 1.088328 3 6 0 1.336746 0.001173 -0.722458 4 6 0 2.589504 -0.014305 0.142630 5 1 0 2.837596 -1.056355 0.412037 6 1 0 3.448677 0.405913 -0.410080 7 1 0 2.477230 0.549004 1.082675 8 1 0 1.443676 -0.637924 -1.600874 9 6 0 0.423751 1.292114 -0.795707 10 17 0 -0.193310 1.380202 -2.007666 11 17 0 0.846042 2.263294 0.062108 12 6 0 -1.094091 -0.925177 -0.555968 13 1 0 -2.096764 -0.564960 -0.264180 14 1 0 -1.068383 -1.017688 -1.653414 15 1 0 -0.964117 -1.939260 -0.137950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091556 0.000000 3 C 1.529536 2.252428 0.000000 4 C 2.606686 2.759457 1.522504 0.000000 5 H 3.066089 3.103399 2.158238 1.104535 0.000000 6 H 3.509918 3.785075 2.172935 1.104649 1.785364 7 H 2.772978 2.541146 2.204388 1.101639 1.776737 8 H 2.252428 3.118492 1.091556 2.177528 2.483929 9 C 1.582863 2.326712 1.582863 2.697721 3.577792 10 Cl 2.444080 3.397020 2.427870 3.783183 4.580192 11 Cl 2.427870 2.630216 2.444080 2.869426 3.887005 12 C 1.522504 2.177528 2.606686 3.858315 4.051222 13 H 2.172935 2.554920 3.509918 4.736014 5.004662 14 H 2.204388 3.111023 2.772978 4.196747 4.418625 15 H 2.158238 2.483929 3.066089 4.051222 3.941450 6 7 8 9 10 6 H 0.000000 7 H 1.786757 0.000000 8 H 2.554920 3.111023 0.000000 9 C 3.175569 2.880505 2.326712 0.000000 10 Cl 4.094580 4.168079 2.630216 1.362852 0.000000 11 Cl 3.232110 2.577037 3.397020 1.362852 2.478723 12 C 4.736014 4.196747 2.759457 2.697721 2.869426 13 H 5.631678 4.896566 3.785075 3.175569 3.232110 14 H 4.896566 4.744689 2.541146 2.880505 2.577037 15 H 5.004662 4.418625 3.103399 3.577792 3.887005 11 12 13 14 15 11 Cl 0.000000 12 C 3.783183 0.000000 13 H 4.094580 1.104649 0.000000 14 H 4.168079 1.101639 1.786757 0.000000 15 H 4.580192 1.104535 1.785364 1.776737 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.764768 -0.891195 2 1 0 -0.906039 1.268993 -1.232289 3 6 0 -0.000000 -0.764768 -0.891195 4 6 0 -1.256968 -1.463448 -1.391092 5 1 0 -1.216507 -1.550441 -2.491452 6 1 0 -1.326684 -2.483719 -0.973434 7 1 0 -2.184521 -0.925143 -1.139140 8 1 0 0.906039 -1.268993 -1.232289 9 6 0 0.000000 0.000000 0.494656 10 17 0 1.239093 -0.025816 1.061534 11 17 0 -1.239093 0.025816 1.061534 12 6 0 1.256968 1.463448 -1.391092 13 1 0 1.326684 2.483719 -0.973434 14 1 0 2.184521 0.925143 -1.139140 15 1 0 1.216507 1.550441 -2.491452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2413495 2.0147714 1.4142051 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 497.2148644531 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.16D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000000 -0.000000 -0.006032 Ang= -0.69 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) Virtual (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.39632991 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0018 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 0.003524422 -0.039437505 -0.016371125 2 1 0.003240038 0.008541901 -0.001273494 3 6 0.007586444 -0.020989661 0.036573653 4 6 0.005588346 -0.001697107 -0.003752838 5 1 -0.000558111 0.004346931 -0.001427517 6 1 -0.001730128 -0.002015603 0.003937233 7 1 0.000820161 -0.003561375 -0.005444807 8 1 -0.005927506 0.006074068 -0.003613042 9 6 0.081040857 -0.440745990 0.147353974 10 17 -0.243951447 0.074799945 -0.480034333 11 17 0.154022116 0.414286592 0.316518733 12 6 -0.005116472 -0.000869211 0.004610831 13 1 0.002697591 -0.003246009 -0.002178126 14 1 -0.000212866 0.000258563 0.006549032 15 1 -0.001023445 0.004254463 -0.001448175 ------------------------------------------------------------------- Cartesian Forces: Max 0.480034333 RMS 0.134802746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.542174248 RMS 0.090893572 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.221 exceeds DXMaxT= 0.505 scaled by 0.826 Quartic linear search produced a step of 1.65243. Iteration 1 RMS(Cart)= 0.07643636 RMS(Int)= 0.05838718 Iteration 2 RMS(Cart)= 0.05136730 RMS(Int)= 0.01662663 Iteration 3 RMS(Cart)= 0.01544390 RMS(Int)= 0.00650520 Iteration 4 RMS(Cart)= 0.00010106 RMS(Int)= 0.00650492 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00650492 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00650492 ClnCor: largest displacement from symmetrization is 1.93D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06274 -0.00123 -0.00572 0.00000 -0.00572 2.05702 R2 2.89040 -0.01409 0.03932 0.00000 0.03520 2.92560 R3 2.99118 0.02591 0.09399 0.00000 0.09594 3.08712 R4 2.87712 -0.00038 -0.00827 0.00000 -0.00827 2.86884 R5 2.87712 -0.00038 -0.00827 0.00000 -0.00827 2.86884 R6 2.06274 -0.00123 -0.00572 0.00000 -0.00572 2.05702 R7 2.99118 0.02591 0.09399 0.00000 0.09594 3.08712 R8 2.08727 -0.00457 -0.01998 0.00000 -0.01998 2.06729 R9 2.08748 -0.00408 -0.01979 0.00000 -0.01979 2.06769 R10 2.08180 -0.00655 -0.02583 0.00000 -0.02583 2.05596 R11 2.57542 0.54217 0.53980 0.00000 0.53980 3.11522 R12 2.57542 0.54217 0.53980 0.00000 0.53980 3.11522 R13 2.08748 -0.00408 -0.01979 0.00000 -0.01979 2.06769 R14 2.08180 -0.00655 -0.02583 0.00000 -0.02583 2.05596 R15 2.08727 -0.00457 -0.01998 0.00000 -0.01998 2.06729 A1 2.05097 -0.00634 -0.02513 0.00000 -0.02572 2.02525 A2 2.09068 -0.00571 -0.01521 0.00000 -0.01530 2.07538 A3 1.95055 0.00231 0.01043 0.00000 0.01072 1.96128 A4 2.04756 0.00274 0.01832 0.00000 0.01851 2.06606 A5 2.10504 0.00087 -0.00051 0.00000 -0.00097 2.10407 A6 2.04756 0.00274 0.01832 0.00000 0.01851 2.06606 A7 2.05097 -0.00634 -0.02513 0.00000 -0.02572 2.02525 A8 1.95055 0.00231 0.01043 0.00000 0.01072 1.96128 A9 2.10504 0.00087 -0.00051 0.00000 -0.00097 2.10407 A10 2.09068 -0.00571 -0.01521 0.00000 -0.01530 2.07538 A11 1.91028 -0.00034 0.00224 0.00000 0.00220 1.91248 A12 1.93030 0.00350 0.01556 0.00000 0.01558 1.94588 A13 1.97773 -0.00033 -0.01307 0.00000 -0.01302 1.96471 A14 1.88203 -0.00152 -0.00709 0.00000 -0.00716 1.87487 A15 1.87252 -0.00006 0.00475 0.00000 0.00474 1.87727 A16 1.88778 -0.00143 -0.00267 0.00000 -0.00258 1.88520 A17 1.95339 0.01898 -0.21890 0.00000 -0.22984 1.72355 A18 1.93374 0.02284 -0.18962 0.00000 -0.20252 1.73122 A19 1.93374 0.02284 -0.18962 0.00000 -0.20252 1.73122 A20 1.95339 0.01898 -0.21890 0.00000 -0.22984 1.72355 A21 2.28362 -0.04516 0.48988 0.00000 0.50191 2.78553 A22 1.93030 0.00350 0.01556 0.00000 0.01558 1.94588 A23 1.97773 -0.00033 -0.01307 0.00000 -0.01302 1.96471 A24 1.91028 -0.00034 0.00224 0.00000 0.00220 1.91248 A25 1.88778 -0.00143 -0.00267 0.00000 -0.00258 1.88520 A26 1.88203 -0.00152 -0.00709 0.00000 -0.00716 1.87487 A27 1.87252 -0.00006 0.00475 0.00000 0.00474 1.87727 D1 0.01847 0.00420 0.00019 0.00000 0.00010 0.01856 D2 2.42148 0.00344 0.00952 0.00000 0.00900 2.43048 D3 -2.38455 0.00496 -0.00913 0.00000 -0.00880 -2.39335 D4 0.01847 0.00420 0.00019 0.00000 0.00010 0.01856 D5 -2.64514 0.01065 -0.14582 0.00000 -0.12853 -2.77367 D6 0.06150 -0.00881 0.15294 0.00000 0.13632 0.19781 D7 -0.08633 0.00646 -0.15291 0.00000 -0.13574 -0.22207 D8 2.62031 -0.01301 0.14585 0.00000 0.12910 2.74942 D9 1.11006 -0.00071 -0.00216 0.00000 -0.00219 1.10788 D10 -3.05009 -0.00022 -0.00330 0.00000 -0.00338 -3.05348 D11 -0.96101 -0.00075 -0.00424 0.00000 -0.00432 -0.96533 D12 -2.72982 -0.00496 -0.00824 0.00000 -0.00849 -2.73831 D13 -0.60679 -0.00447 -0.00938 0.00000 -0.00969 -0.61648 D14 1.48229 -0.00500 -0.01032 0.00000 -0.01063 1.47166 D15 -1.49137 0.00562 0.01193 0.00000 0.01232 -1.47904 D16 0.63166 0.00611 0.01079 0.00000 0.01113 0.64279 D17 2.72074 0.00558 0.00985 0.00000 0.01019 2.73093 D18 1.48229 -0.00500 -0.01032 0.00000 -0.01063 1.47166 D19 -2.72982 -0.00496 -0.00824 0.00000 -0.00849 -2.73831 D20 -0.60679 -0.00447 -0.00938 0.00000 -0.00969 -0.61648 D21 -0.96101 -0.00075 -0.00424 0.00000 -0.00432 -0.96533 D22 1.11006 -0.00071 -0.00216 0.00000 -0.00219 1.10788 D23 -3.05009 -0.00022 -0.00330 0.00000 -0.00338 -3.05348 D24 2.72074 0.00558 0.00985 0.00000 0.01019 2.73093 D25 -1.49137 0.00562 0.01193 0.00000 0.01232 -1.47904 D26 0.63166 0.00611 0.01079 0.00000 0.01113 0.64279 D27 2.62031 -0.01301 0.14585 0.00000 0.12910 2.74942 D28 -0.08633 0.00646 -0.15291 0.00000 -0.13574 -0.22207 D29 0.06150 -0.00881 0.15294 0.00000 0.13632 0.19781 D30 -2.64514 0.01065 -0.14582 0.00000 -0.12853 -2.77367 Item Value Threshold Converged? Maximum Force 0.542174 0.000450 NO RMS Force 0.090894 0.000300 NO Maximum Displacement 0.705800 0.001800 NO RMS Displacement 0.140226 0.001200 NO Predicted change in Energy=-3.437215D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029626 0.006337 -0.014466 2 1 0 -0.007167 0.009899 1.073825 3 6 0 1.346959 0.022680 -0.722669 4 6 0 2.599654 0.017258 0.134906 5 1 0 2.849545 -1.011028 0.412280 6 1 0 3.457426 0.428370 -0.405868 7 1 0 2.478319 0.585144 1.054937 8 1 0 1.441481 -0.617088 -1.598257 9 6 0 0.411528 1.358588 -0.817932 10 17 0 -0.338394 1.053099 -2.253846 11 17 0 1.061145 2.209594 0.435601 12 6 0 -1.114603 -0.900386 -0.567085 13 1 0 -2.111753 -0.553478 -0.279739 14 1 0 -1.083986 -0.974893 -1.652066 15 1 0 -0.989885 -1.909432 -0.163321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088528 0.000000 3 C 1.548162 2.249713 0.000000 4 C 2.633542 2.770765 1.518127 0.000000 5 H 3.083305 3.104954 2.148121 1.093962 0.000000 6 H 3.534238 3.790516 2.172330 1.094176 1.763732 7 H 2.787190 2.551255 2.180876 1.087967 1.760279 8 H 2.249713 3.103501 1.088528 2.178902 2.485980 9 C 1.633634 2.360722 1.633634 2.737693 3.615581 10 Cl 2.491159 3.503052 2.499337 3.925715 4.640238 11 Cl 2.499337 2.527307 2.491159 2.695138 3.683928 12 C 1.518127 2.178902 2.633542 3.889803 4.084834 13 H 2.172330 2.564919 3.534238 4.763930 5.030181 14 H 2.180876 3.091898 2.787190 4.212700 4.442465 15 H 2.148121 2.485980 3.083305 4.084834 3.984930 6 7 8 9 10 6 H 0.000000 7 H 1.765553 0.000000 8 H 2.564919 3.091898 0.000000 9 C 3.211323 2.894387 2.360722 0.000000 10 Cl 4.267735 4.370458 2.527307 1.648502 0.000000 11 Cl 3.102095 2.242944 3.503052 1.648502 3.244891 12 C 4.763930 4.212700 2.770765 2.737693 2.695138 13 H 5.656474 4.913917 3.790516 3.211323 3.102095 14 H 4.913917 4.738311 2.551255 2.894387 2.242944 15 H 5.030181 4.442465 3.104954 3.615581 3.683928 11 12 13 14 15 11 Cl 0.000000 12 C 3.925715 0.000000 13 H 4.267735 1.094176 0.000000 14 H 4.370458 1.087967 1.765553 0.000000 15 H 4.640238 1.093962 1.763732 1.760279 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.774081 -0.793903 2 1 0 -0.916871 1.251909 -1.134375 3 6 0 -0.000000 -0.774081 -0.793903 4 6 0 -1.243321 -1.495592 -1.282046 5 1 0 -1.213821 -1.580049 -2.372345 6 1 0 -1.303358 -2.510016 -0.876384 7 1 0 -2.160207 -0.972833 -1.018010 8 1 0 0.916871 -1.251909 -1.134375 9 6 0 -0.000000 -0.000000 0.644692 10 17 0 1.622392 0.013181 0.936631 11 17 0 -1.622392 -0.013181 0.936631 12 6 0 1.243321 1.495592 -1.282046 13 1 0 1.303358 2.510016 -0.876384 14 1 0 2.160207 0.972833 -1.018010 15 1 0 1.213821 1.580049 -2.372345 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4311987 1.5335170 1.2749547 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 468.3069870880 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 4.12D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999948 0.000000 -0.000000 -0.010233 Ang= -1.17 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.57344919 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0037 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 0.019230801 -0.012780485 -0.026344744 2 1 0.000380253 0.008070491 -0.000765938 3 6 -0.016820437 -0.000328440 0.030727432 4 6 0.005466801 -0.009184365 -0.003849383 5 1 0.000142056 -0.003263298 -0.001176164 6 1 0.001873872 0.001013946 -0.000976936 7 1 0.005620047 -0.007557773 0.000560547 8 1 -0.003030720 0.006344243 -0.004053320 9 6 0.031610277 -0.171914557 0.057475947 10 17 -0.037516295 0.078145751 -0.096494150 11 17 -0.000139682 0.126648740 0.028025501 12 6 -0.002608978 -0.006358090 0.009045670 13 1 -0.002193602 0.000724924 0.000395582 14 1 -0.002802045 -0.007768114 0.004563335 15 1 0.000787651 -0.001792973 0.002866620 ------------------------------------------------------------------- Cartesian Forces: Max 0.171914557 RMS 0.039599496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.133533145 RMS 0.028816646 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00416 0.01746 0.01948 0.02470 Eigenvalues --- 0.03408 0.04090 0.04667 0.05349 0.05350 Eigenvalues --- 0.05678 0.05678 0.09157 0.10569 0.15099 Eigenvalues --- 0.15980 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.17928 0.21816 0.23834 0.25220 Eigenvalues --- 0.27643 0.29751 0.29753 0.30054 0.32155 Eigenvalues --- 0.32164 0.32165 0.32166 0.32175 0.32203 Eigenvalues --- 0.34319 0.34320 0.89780 9.69543 RFO step: Lambda=-1.63176065D-01 EMin= 4.15676987D-03 Quartic linear search produced a step of -0.18677. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.970 Iteration 1 RMS(Cart)= 0.11742037 RMS(Int)= 0.02244146 Iteration 2 RMS(Cart)= 0.03200426 RMS(Int)= 0.00103985 Iteration 3 RMS(Cart)= 0.00100047 RMS(Int)= 0.00026756 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00026756 ClnCor: largest displacement from symmetrization is 8.46D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05702 -0.00073 0.00107 -0.00186 -0.00080 2.05622 R2 2.92560 -0.01903 -0.00657 -0.03212 -0.03876 2.88685 R3 3.08712 0.01700 -0.01792 0.04104 0.02315 3.11027 R4 2.86884 0.00781 0.00155 0.01405 0.01559 2.88444 R5 2.86884 0.00781 0.00155 0.01405 0.01559 2.88444 R6 2.05702 -0.00073 0.00107 -0.00186 -0.00080 2.05622 R7 3.08712 0.01700 -0.01792 0.04104 0.02315 3.11027 R8 2.06729 0.00280 0.00373 0.00279 0.00652 2.07381 R9 2.06769 0.00233 0.00370 0.00209 0.00579 2.07348 R10 2.05596 -0.00410 0.00483 -0.01018 -0.00535 2.05061 R11 3.11522 0.08664 -0.10082 0.12975 0.02893 3.14415 R12 3.11522 0.08664 -0.10082 0.12975 0.02893 3.14415 R13 2.06769 0.00233 0.00370 0.00209 0.00579 2.07348 R14 2.05596 -0.00410 0.00483 -0.01018 -0.00535 2.05061 R15 2.06729 0.00280 0.00373 0.00279 0.00652 2.07381 A1 2.02525 0.00614 0.00480 0.01168 0.01655 2.04180 A2 2.07538 -0.00248 0.00286 -0.01778 -0.01500 2.06037 A3 1.96128 -0.00976 -0.00200 -0.03389 -0.03583 1.92545 A4 2.06606 -0.00269 -0.00346 0.00380 -0.00024 2.06582 A5 2.10407 0.01029 0.00018 0.04731 0.04782 2.15189 A6 2.06606 -0.00269 -0.00346 0.00380 -0.00024 2.06582 A7 2.02525 0.00614 0.00480 0.01168 0.01655 2.04180 A8 1.96128 -0.00976 -0.00200 -0.03389 -0.03583 1.92545 A9 2.10407 0.01029 0.00018 0.04731 0.04782 2.15189 A10 2.07538 -0.00248 0.00286 -0.01778 -0.01500 2.06037 A11 1.91248 -0.00484 -0.00041 -0.01460 -0.01498 1.89750 A12 1.94588 -0.00096 -0.00291 -0.00142 -0.00445 1.94143 A13 1.96471 0.01113 0.00243 0.03105 0.03348 1.99819 A14 1.87487 0.00071 0.00134 -0.00089 0.00036 1.87523 A15 1.87727 -0.00365 -0.00089 -0.01044 -0.01119 1.86608 A16 1.88520 -0.00288 0.00048 -0.00524 -0.00489 1.88031 A17 1.72355 0.06783 0.04293 0.17729 0.21985 1.94340 A18 1.73122 0.05043 0.03782 0.11981 0.15850 1.88972 A19 1.73122 0.05043 0.03782 0.11981 0.15850 1.88972 A20 1.72355 0.06783 0.04293 0.17729 0.21985 1.94340 A21 2.78553 -0.13353 -0.09374 -0.33612 -0.42889 2.35664 A22 1.94588 -0.00096 -0.00291 -0.00142 -0.00445 1.94143 A23 1.96471 0.01113 0.00243 0.03105 0.03348 1.99819 A24 1.91248 -0.00484 -0.00041 -0.01460 -0.01498 1.89750 A25 1.88520 -0.00288 0.00048 -0.00524 -0.00489 1.88031 A26 1.87487 0.00071 0.00134 -0.00089 0.00036 1.87523 A27 1.87727 -0.00365 -0.00089 -0.01044 -0.01119 1.86608 D1 0.01856 0.01891 -0.00002 0.08130 0.08124 0.09980 D2 2.43048 0.00652 -0.00168 0.04275 0.04072 2.47119 D3 -2.39335 0.03131 0.00164 0.11985 0.12176 -2.27159 D4 0.01856 0.01891 -0.00002 0.08130 0.08124 0.09980 D5 -2.77367 0.02656 0.02400 0.05335 0.07743 -2.69624 D6 0.19781 -0.03627 -0.02546 -0.10582 -0.13172 0.06609 D7 -0.22207 0.01965 0.02535 0.03377 0.05924 -0.16283 D8 2.74942 -0.04318 -0.02411 -0.12539 -0.14991 2.59950 D9 1.10788 -0.00046 0.00041 -0.00021 0.00000 1.10788 D10 -3.05348 0.00309 0.00063 0.01424 0.01475 -3.03872 D11 -0.96533 0.00237 0.00081 0.01119 0.01175 -0.95358 D12 -2.73831 -0.00628 0.00159 -0.02014 -0.01840 -2.75672 D13 -0.61648 -0.00273 0.00181 -0.00570 -0.00365 -0.62014 D14 1.47166 -0.00345 0.00198 -0.00875 -0.00666 1.46500 D15 -1.47904 0.00429 -0.00230 0.01535 0.01307 -1.46598 D16 0.64279 0.00784 -0.00208 0.02980 0.02782 0.67060 D17 2.73093 0.00713 -0.00190 0.02675 0.02481 2.75574 D18 1.47166 -0.00345 0.00198 -0.00875 -0.00666 1.46500 D19 -2.73831 -0.00628 0.00159 -0.02014 -0.01840 -2.75672 D20 -0.61648 -0.00273 0.00181 -0.00570 -0.00365 -0.62014 D21 -0.96533 0.00237 0.00081 0.01119 0.01175 -0.95358 D22 1.10788 -0.00046 0.00041 -0.00021 0.00000 1.10788 D23 -3.05348 0.00309 0.00063 0.01424 0.01475 -3.03872 D24 2.73093 0.00713 -0.00190 0.02675 0.02481 2.75574 D25 -1.47904 0.00429 -0.00230 0.01535 0.01307 -1.46598 D26 0.64279 0.00784 -0.00208 0.02980 0.02782 0.67060 D27 2.74942 -0.04318 -0.02411 -0.12539 -0.14991 2.59950 D28 -0.22207 0.01965 0.02535 0.03377 0.05924 -0.16283 D29 0.19781 -0.03627 -0.02546 -0.10582 -0.13172 0.06609 D30 -2.77367 0.02656 0.02400 0.05335 0.07743 -2.69624 Item Value Threshold Converged? Maximum Force 0.133533 0.000450 NO RMS Force 0.028817 0.000300 NO Maximum Displacement 0.704215 0.001800 NO RMS Displacement 0.143202 0.001200 NO Predicted change in Energy=-9.929846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021434 0.006022 -0.020973 2 1 0 -0.020102 0.028577 1.066900 3 6 0 1.338654 0.023613 -0.716368 4 6 0 2.595127 -0.062874 0.145970 5 1 0 2.800110 -1.118532 0.364801 6 1 0 3.468509 0.339005 -0.382833 7 1 0 2.521995 0.448967 1.100007 8 1 0 1.446913 -0.594964 -1.604974 9 6 0 0.408153 1.376944 -0.824069 10 17 0 -0.267747 1.425754 -2.343622 11 17 0 0.865407 2.517255 0.297928 12 6 0 -1.083432 -0.965155 -0.529703 13 1 0 -2.091023 -0.637132 -0.244929 14 1 0 -1.076533 -1.116785 -1.604170 15 1 0 -0.913954 -1.946030 -0.067664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088107 0.000000 3 C 1.527653 2.241938 0.000000 4 C 2.622786 2.774148 1.526379 0.000000 5 H 3.061789 3.124483 2.146923 1.097414 0.000000 6 H 3.524418 3.790580 2.178762 1.097240 1.769216 7 H 2.814574 2.576835 2.209172 1.085135 1.753548 8 H 2.241938 3.111245 1.088107 2.160397 2.446483 9 C 1.645885 2.361622 1.645885 2.792295 3.655444 10 Cl 2.733315 3.693926 2.682252 4.075552 4.818785 11 Cl 2.682252 2.751174 2.733315 3.109998 4.119040 12 C 1.526379 2.160397 2.622786 3.847394 3.988178 13 H 2.178762 2.540232 3.524418 4.737360 4.952444 14 H 2.209172 3.092331 2.814574 4.201762 4.348012 15 H 2.146923 2.446483 3.061789 3.988178 3.829629 6 7 8 9 10 6 H 0.000000 7 H 1.762610 0.000000 8 H 2.540232 3.092331 0.000000 9 C 3.261562 3.005252 2.361622 0.000000 10 Cl 4.357215 4.538210 2.751174 1.663811 0.000000 11 Cl 3.461842 2.768651 3.693926 1.663811 3.074606 12 C 4.737360 4.201762 2.774148 2.792295 3.109998 13 H 5.646261 4.926296 3.790580 3.261562 3.461842 14 H 4.926296 4.765874 2.576835 3.005252 2.768651 15 H 4.952444 4.348012 3.124483 3.655444 4.119040 11 12 13 14 15 11 Cl 0.000000 12 C 4.075552 0.000000 13 H 4.357215 1.097240 0.000000 14 H 4.538210 1.085135 1.762610 0.000000 15 H 4.818785 1.097414 1.769216 1.753548 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.763826 -0.946024 2 1 0 -0.915663 1.257586 -1.264991 3 6 0 0.000000 -0.763826 -0.946024 4 6 0 -1.218056 -1.488943 -1.512044 5 1 0 -1.110826 -1.559672 -2.601914 6 1 0 -1.288639 -2.511867 -1.121429 7 1 0 -2.165059 -0.995443 -1.319273 8 1 0 0.915663 -1.257586 -1.264991 9 6 0 0.000000 0.000000 0.511887 10 17 0 1.534636 -0.090509 1.148256 11 17 0 -1.534636 0.090509 1.148256 12 6 0 1.218056 1.488943 -1.512044 13 1 0 1.288639 2.511867 -1.121429 14 1 0 2.165059 0.995443 -1.319273 15 1 0 1.110826 1.559672 -2.601914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8802563 1.6414832 1.1885965 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 452.9082573473 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 4.25D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999904 0.000000 0.000000 0.013882 Ang= 1.59 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.66506424 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0042 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 0.009219786 0.000212256 -0.036106007 2 1 0.003555391 0.010598786 -0.000050764 3 6 -0.012618724 0.018273093 0.029925826 4 6 0.001687845 0.000807647 -0.010069905 5 1 -0.000285165 -0.000486373 -0.000865466 6 1 0.000377573 -0.000287868 0.000333868 7 1 -0.003038163 0.003762712 0.003475216 8 1 -0.006753299 0.006793245 -0.005763889 9 6 0.026831615 -0.145925490 0.048787060 10 17 -0.024984977 0.035719427 -0.048788258 11 17 0.006807860 0.063138008 0.015737393 12 6 -0.002928213 0.005938178 0.007814583 13 1 -0.000227047 -0.000530779 -0.000060171 14 1 0.002023938 0.001753216 -0.005319349 15 1 0.000331579 0.000233944 0.000949861 ------------------------------------------------------------------- Cartesian Forces: Max 0.145925490 RMS 0.028388609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055755831 RMS 0.013807460 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.16D-02 DEPred=-9.93D-02 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 8.4853D-01 2.0783D+00 Trust test= 9.23D-01 RLast= 6.93D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.889 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 1.50715. Iteration 1 RMS(Cart)= 0.14839352 RMS(Int)= 0.05180975 Iteration 2 RMS(Cart)= 0.06914339 RMS(Int)= 0.00945434 Iteration 3 RMS(Cart)= 0.01015147 RMS(Int)= 0.00619740 Iteration 4 RMS(Cart)= 0.00013961 RMS(Int)= 0.00619610 Iteration 5 RMS(Cart)= 0.00000169 RMS(Int)= 0.00619610 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00619610 ClnCor: largest displacement from symmetrization is 3.07D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05622 0.00017 -0.00120 0.00000 -0.00120 2.05503 R2 2.88685 -0.01362 -0.05841 0.00000 -0.07224 2.81460 R3 3.11027 -0.02796 0.03489 0.00000 0.04107 3.15134 R4 2.88444 -0.00528 0.02350 0.00000 0.02350 2.90794 R5 2.88444 -0.00528 0.02350 0.00000 0.02350 2.90794 R6 2.05622 0.00017 -0.00120 0.00000 -0.00120 2.05503 R7 3.11027 -0.02796 0.03489 0.00000 0.04107 3.15134 R8 2.07381 0.00024 0.00983 0.00000 0.00983 2.08364 R9 2.07348 0.00003 0.00872 0.00000 0.00872 2.08221 R10 2.05061 0.00503 -0.00807 0.00000 -0.00807 2.04254 R11 3.14415 0.05576 0.04360 0.00000 0.04360 3.18775 R12 3.14415 0.05576 0.04360 0.00000 0.04360 3.18775 R13 2.07348 0.00003 0.00872 0.00000 0.00872 2.08221 R14 2.05061 0.00503 -0.00807 0.00000 -0.00807 2.04254 R15 2.07381 0.00024 0.00983 0.00000 0.00983 2.08364 A1 2.04180 -0.00804 0.02495 0.00000 0.02517 2.06697 A2 2.06037 -0.00520 -0.02261 0.00000 -0.02339 2.03698 A3 1.92545 0.00401 -0.05401 0.00000 -0.05266 1.87278 A4 2.06582 0.00835 -0.00036 0.00000 -0.00479 2.06103 A5 2.15189 0.00021 0.07208 0.00000 0.07216 2.22405 A6 2.06582 0.00835 -0.00036 0.00000 -0.00479 2.06103 A7 2.04180 -0.00804 0.02495 0.00000 0.02517 2.06697 A8 1.92545 0.00401 -0.05401 0.00000 -0.05266 1.87278 A9 2.15189 0.00021 0.07208 0.00000 0.07216 2.22405 A10 2.06037 -0.00520 -0.02261 0.00000 -0.02339 2.03698 A11 1.89750 -0.00046 -0.02258 0.00000 -0.02246 1.87504 A12 1.94143 0.00176 -0.00671 0.00000 -0.00719 1.93423 A13 1.99819 -0.00449 0.05046 0.00000 0.05044 2.04863 A14 1.87523 -0.00019 0.00054 0.00000 0.00016 1.87539 A15 1.86608 0.00237 -0.01686 0.00000 -0.01634 1.84974 A16 1.88031 0.00125 -0.00737 0.00000 -0.00785 1.87246 A17 1.94340 0.01495 0.33134 0.00000 0.32096 2.26435 A18 1.88972 0.02428 0.23889 0.00000 0.22892 2.11865 A19 1.88972 0.02428 0.23889 0.00000 0.22892 2.11865 A20 1.94340 0.01495 0.33134 0.00000 0.32096 2.26435 A21 2.35664 -0.04616 -0.64640 0.00000 -0.62575 1.73089 A22 1.94143 0.00176 -0.00671 0.00000 -0.00719 1.93423 A23 1.99819 -0.00449 0.05046 0.00000 0.05044 2.04863 A24 1.89750 -0.00046 -0.02258 0.00000 -0.02246 1.87504 A25 1.88031 0.00125 -0.00737 0.00000 -0.00785 1.87246 A26 1.87523 -0.00019 0.00054 0.00000 0.00016 1.87539 A27 1.86608 0.00237 -0.01686 0.00000 -0.01634 1.84974 D1 0.09980 0.00065 0.12244 0.00000 0.12214 0.22194 D2 2.47119 0.00783 0.06137 0.00000 0.05880 2.53000 D3 -2.27159 -0.00653 0.18352 0.00000 0.18548 -2.08611 D4 0.09980 0.00065 0.12244 0.00000 0.12214 0.22194 D5 -2.69624 0.01359 0.11670 0.00000 0.13042 -2.56582 D6 0.06609 -0.01229 -0.19852 0.00000 -0.21292 -0.14683 D7 -0.16283 0.01295 0.08928 0.00000 0.10243 -0.06040 D8 2.59950 -0.01293 -0.22594 0.00000 -0.24091 2.35859 D9 1.10788 -0.00141 0.00001 0.00000 -0.00080 1.10708 D10 -3.03872 -0.00172 0.02223 0.00000 0.02169 -3.01703 D11 -0.95358 -0.00193 0.01771 0.00000 0.01668 -0.93691 D12 -2.75672 0.00020 -0.02774 0.00000 -0.02815 -2.78487 D13 -0.62014 -0.00011 -0.00551 0.00000 -0.00566 -0.62580 D14 1.46500 -0.00032 -0.01004 0.00000 -0.01068 1.45433 D15 -1.46598 0.00189 0.01970 0.00000 0.02088 -1.44509 D16 0.67060 0.00158 0.04192 0.00000 0.04337 0.71398 D17 2.75574 0.00137 0.03740 0.00000 0.03836 2.79410 D18 1.46500 -0.00032 -0.01004 0.00000 -0.01068 1.45433 D19 -2.75672 0.00020 -0.02774 0.00000 -0.02815 -2.78487 D20 -0.62014 -0.00011 -0.00551 0.00000 -0.00566 -0.62580 D21 -0.95358 -0.00193 0.01771 0.00000 0.01668 -0.93691 D22 1.10788 -0.00141 0.00001 0.00000 -0.00080 1.10708 D23 -3.03872 -0.00172 0.02223 0.00000 0.02169 -3.01703 D24 2.75574 0.00137 0.03740 0.00000 0.03836 2.79410 D25 -1.46598 0.00189 0.01970 0.00000 0.02088 -1.44509 D26 0.67060 0.00158 0.04192 0.00000 0.04337 0.71398 D27 2.59950 -0.01293 -0.22594 0.00000 -0.24091 2.35859 D28 -0.16283 0.01295 0.08928 0.00000 0.10243 -0.06040 D29 0.06609 -0.01229 -0.19852 0.00000 -0.21292 -0.14683 D30 -2.69624 0.01359 0.11670 0.00000 0.13042 -2.56582 Item Value Threshold Converged? Maximum Force 0.055756 0.000450 NO RMS Force 0.013807 0.000300 NO Maximum Displacement 1.066512 0.001800 NO RMS Displacement 0.214422 0.001200 NO Predicted change in Energy=-4.890869D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007170 0.012108 -0.034929 2 1 0 -0.038825 0.061181 1.050975 3 6 0 1.321780 0.031720 -0.707158 4 6 0 2.575445 -0.179651 0.159792 5 1 0 2.709426 -1.266641 0.287325 6 1 0 3.473237 0.206510 -0.349066 7 1 0 2.566628 0.238097 1.156627 8 1 0 1.452356 -0.555341 -1.613197 9 6 0 0.400975 1.415980 -0.837119 10 17 0 -0.115449 1.990128 -2.336865 11 17 0 0.541654 2.885350 -0.020580 12 6 0 -1.025942 -1.054001 -0.474780 13 1 0 -2.049316 -0.757178 -0.194263 14 1 0 -1.044764 -1.321435 -1.521870 15 1 0 -0.789393 -1.982163 0.071409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087473 0.000000 3 C 1.489424 2.223318 0.000000 4 C 2.597034 2.772475 1.538816 0.000000 5 H 3.019758 3.146292 2.144830 1.102616 0.000000 6 H 3.499958 3.783625 2.188047 1.101857 1.777238 7 H 2.845226 2.613589 2.250763 1.080866 1.743650 8 H 2.223318 3.114728 1.087473 2.132126 2.387080 9 C 1.667618 2.365123 1.667618 2.875446 3.713459 10 Cl 3.036971 3.899252 2.925224 4.264052 5.047061 11 Cl 2.925224 3.075893 3.036971 3.682808 4.693940 12 C 1.538816 2.132126 2.597034 3.759941 3.818245 13 H 2.188047 2.502479 3.499958 4.674110 4.810104 14 H 2.250763 3.089186 2.845226 4.151815 4.167748 15 H 2.144830 2.387080 3.019758 3.818245 3.577753 6 7 8 9 10 6 H 0.000000 7 H 1.757854 0.000000 8 H 2.502479 3.089186 0.000000 9 C 3.337635 3.170566 2.365123 0.000000 10 Cl 4.473399 4.740004 3.075893 1.686883 0.000000 11 Cl 3.984755 3.534726 3.899252 1.686883 2.568731 12 C 4.674110 4.151815 2.772475 2.875446 3.682808 13 H 5.608142 4.911458 3.783625 3.337635 3.984755 14 H 4.911458 4.759058 2.613589 3.170566 3.534726 15 H 4.810104 4.167748 3.146292 3.713459 4.693940 11 12 13 14 15 11 Cl 0.000000 12 C 4.264052 0.000000 13 H 4.473399 1.101857 0.000000 14 H 4.740004 1.080866 1.757854 0.000000 15 H 5.047061 1.102616 1.777238 1.743650 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.744712 -1.148889 2 1 0 -0.911969 1.262417 -1.436798 3 6 0 0.000000 -0.744712 -1.148889 4 6 0 -1.172874 -1.469236 -1.832545 5 1 0 -0.948191 -1.516909 -2.910973 6 1 0 -1.259978 -2.505048 -1.467039 7 1 0 -2.151266 -1.016963 -1.752103 8 1 0 0.911969 -1.262417 -1.436798 9 6 0 0.000000 0.000000 0.343208 10 17 0 1.264741 -0.223664 1.436817 11 17 0 -1.264741 0.223664 1.436817 12 6 0 1.172874 1.469236 -1.832545 13 1 0 1.259978 2.505048 -1.467039 14 1 0 2.151266 1.016963 -1.752103 15 1 0 0.948191 1.516909 -2.910973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0046551 1.3821352 1.0949889 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 443.5739333668 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 4.35D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999775 -0.000000 0.000000 0.021230 Ang= 2.43 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.65571212 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0042 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 -0.016351189 0.007622435 -0.041477771 2 1 0.006823397 0.013181779 0.000946045 3 6 0.008487676 0.035143794 0.027179799 4 6 0.005952939 0.001927384 -0.017502668 5 1 -0.000220585 0.002369856 -0.001781691 6 1 -0.001919824 -0.002250239 0.001831769 7 1 -0.007249404 0.008391825 0.006379167 8 1 -0.010550598 0.007088846 -0.007723094 9 6 0.018030940 -0.098062443 0.032785076 10 17 -0.025330172 -0.021826076 -0.067173503 11 17 0.023632205 0.031060584 0.064086143 12 6 -0.008098713 0.009742549 0.013601076 13 1 0.002725447 -0.002131192 -0.000366931 14 1 0.004812281 0.004862631 -0.010810511 15 1 -0.000744399 0.002878269 0.000027093 ------------------------------------------------------------------- Cartesian Forces: Max 0.098062443 RMS 0.024886923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060744781 RMS 0.018746612 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 5 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00416 0.01838 0.02109 0.02449 Eigenvalues --- 0.03214 0.03931 0.04044 0.04865 0.04868 Eigenvalues --- 0.05855 0.05857 0.08432 0.09708 0.14630 Eigenvalues --- 0.15048 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16055 0.16662 0.23023 0.25512 Eigenvalues --- 0.27900 0.29544 0.29731 0.29751 0.32162 Eigenvalues --- 0.32164 0.32166 0.32175 0.32178 0.32180 Eigenvalues --- 0.34320 0.34321 0.87592 9.69543 RFO step: Lambda=-2.63144922D-02 EMin= 4.15642377D-03 Quartic linear search produced a step of -0.53960. Iteration 1 RMS(Cart)= 0.15315190 RMS(Int)= 0.01136934 Iteration 2 RMS(Cart)= 0.01489846 RMS(Int)= 0.00372296 Iteration 3 RMS(Cart)= 0.00017279 RMS(Int)= 0.00371971 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00371971 ClnCor: largest displacement from symmetrization is 8.93D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05503 0.00134 0.00065 0.00142 0.00207 2.05709 R2 2.81460 0.01875 0.03898 0.01904 0.06076 2.87537 R3 3.15134 -0.05448 -0.02216 -0.12844 -0.15192 2.99943 R4 2.90794 -0.01047 -0.01268 -0.02086 -0.03355 2.87440 R5 2.90794 -0.01047 -0.01268 -0.02086 -0.03355 2.87440 R6 2.05503 0.00134 0.00065 0.00142 0.00207 2.05709 R7 3.15134 -0.05448 -0.02216 -0.12844 -0.15192 2.99943 R8 2.08364 -0.00257 -0.00530 -0.00242 -0.00772 2.07592 R9 2.08221 -0.00320 -0.00471 -0.00386 -0.00857 2.07364 R10 2.04254 0.00919 0.00435 0.01772 0.02207 2.06461 R11 3.18775 0.06005 -0.02353 0.05937 0.03585 3.22360 R12 3.18775 0.06005 -0.02353 0.05937 0.03585 3.22360 R13 2.08221 -0.00320 -0.00471 -0.00386 -0.00857 2.07364 R14 2.04254 0.00919 0.00435 0.01772 0.02207 2.06461 R15 2.08364 -0.00257 -0.00530 -0.00242 -0.00772 2.07592 A1 2.06697 -0.01556 -0.01358 -0.03428 -0.05048 2.01649 A2 2.03698 -0.00589 0.01262 -0.05850 -0.04718 1.98980 A3 1.87278 0.00629 0.02842 0.04171 0.06627 1.93906 A4 2.06103 0.02027 0.00259 0.06285 0.06575 2.12678 A5 2.22405 -0.00043 -0.03894 -0.01064 -0.04476 2.17929 A6 2.06103 0.02027 0.00259 0.06285 0.06575 2.12678 A7 2.06697 -0.01556 -0.01358 -0.03428 -0.05048 2.01649 A8 1.87278 0.00629 0.02842 0.04171 0.06627 1.93906 A9 2.22405 -0.00043 -0.03894 -0.01064 -0.04476 2.17929 A10 2.03698 -0.00589 0.01262 -0.05850 -0.04718 1.98980 A11 1.87504 0.00113 0.01212 -0.00128 0.01071 1.88575 A12 1.93423 0.00397 0.00388 0.01391 0.01780 1.95204 A13 2.04863 -0.01268 -0.02722 -0.03756 -0.06479 1.98384 A14 1.87539 -0.00111 -0.00009 -0.00007 -0.00026 1.87513 A15 1.84974 0.00556 0.00882 0.01737 0.02605 1.87578 A16 1.87246 0.00385 0.00424 0.01010 0.01444 1.88690 A17 2.26435 -0.03962 -0.17319 -0.01316 -0.18300 2.08135 A18 2.11865 -0.02090 -0.12353 0.02928 -0.08550 2.03315 A19 2.11865 -0.02090 -0.12353 0.02928 -0.08550 2.03315 A20 2.26435 -0.03962 -0.17319 -0.01316 -0.18300 2.08135 A21 1.73089 0.06074 0.33765 -0.04200 0.28756 2.01845 A22 1.93423 0.00397 0.00388 0.01391 0.01780 1.95204 A23 2.04863 -0.01268 -0.02722 -0.03756 -0.06479 1.98384 A24 1.87504 0.00113 0.01212 -0.00128 0.01071 1.88575 A25 1.87246 0.00385 0.00424 0.01010 0.01444 1.88690 A26 1.87539 -0.00111 -0.00009 -0.00007 -0.00026 1.87513 A27 1.84974 0.00556 0.00882 0.01737 0.02605 1.87578 D1 0.22194 -0.00339 -0.06591 0.03038 -0.03587 0.18608 D2 2.53000 0.01285 -0.03173 0.13458 0.10037 2.63037 D3 -2.08611 -0.01963 -0.10008 -0.07381 -0.17211 -2.25822 D4 0.22194 -0.00339 -0.06591 0.03038 -0.03587 0.18608 D5 -2.56582 -0.01083 -0.07038 0.05345 -0.02644 -2.59225 D6 -0.14683 0.01266 0.11489 -0.00953 0.11071 -0.03612 D7 -0.06040 -0.00898 -0.05527 0.01269 -0.04931 -0.10971 D8 2.35859 0.01451 0.12999 -0.05029 0.08783 2.44643 D9 1.10708 -0.00128 0.00043 -0.03788 -0.03963 1.06745 D10 -3.01703 -0.00265 -0.01170 -0.04188 -0.05588 -3.07292 D11 -0.93691 -0.00278 -0.00900 -0.04466 -0.05588 -0.99279 D12 -2.78487 0.00279 0.01519 0.02091 0.04063 -2.74424 D13 -0.62580 0.00141 0.00306 0.01691 0.02438 -0.60142 D14 1.45433 0.00129 0.00576 0.01413 0.02438 1.47871 D15 -1.44509 0.00034 -0.01127 0.02740 0.01394 -1.43115 D16 0.71398 -0.00104 -0.02340 0.02340 -0.00231 0.71167 D17 2.79410 -0.00116 -0.02070 0.02062 -0.00231 2.79180 D18 1.45433 0.00129 0.00576 0.01413 0.02438 1.47871 D19 -2.78487 0.00279 0.01519 0.02091 0.04063 -2.74424 D20 -0.62580 0.00141 0.00306 0.01691 0.02438 -0.60142 D21 -0.93691 -0.00278 -0.00900 -0.04466 -0.05588 -0.99279 D22 1.10708 -0.00128 0.00043 -0.03788 -0.03963 1.06745 D23 -3.01703 -0.00265 -0.01170 -0.04188 -0.05588 -3.07292 D24 2.79410 -0.00116 -0.02070 0.02062 -0.00231 2.79180 D25 -1.44509 0.00034 -0.01127 0.02740 0.01394 -1.43115 D26 0.71398 -0.00104 -0.02340 0.02340 -0.00231 0.71167 D27 2.35859 0.01451 0.12999 -0.05029 0.08783 2.44643 D28 -0.06040 -0.00898 -0.05527 0.01269 -0.04931 -0.10971 D29 -0.14683 0.01266 0.11489 -0.00953 0.11071 -0.03612 D30 -2.56582 -0.01083 -0.07038 0.05345 -0.02644 -2.59225 Item Value Threshold Converged? Maximum Force 0.060745 0.000450 NO RMS Force 0.018747 0.000300 NO Maximum Displacement 0.707336 0.001800 NO RMS Displacement 0.161631 0.001200 NO Predicted change in Energy=-3.350799D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023278 -0.042480 -0.033663 2 1 0 -0.036946 0.051745 1.050732 3 6 0 1.354596 -0.004562 -0.678043 4 6 0 2.629483 -0.085194 0.147669 5 1 0 2.851397 -1.145799 0.328328 6 1 0 3.487995 0.344488 -0.383788 7 1 0 2.553051 0.404466 1.121347 8 1 0 1.453591 -0.562840 -1.607292 9 6 0 0.426351 1.277974 -0.790980 10 17 0 -0.220327 1.615822 -2.332927 11 17 0 0.760920 2.637549 0.183470 12 6 0 -1.108413 -0.993822 -0.514357 13 1 0 -2.111221 -0.638740 -0.245269 14 1 0 -1.089181 -1.172401 -1.592037 15 1 0 -0.957376 -1.961541 -0.016889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088567 0.000000 3 C 1.521578 2.219960 0.000000 4 C 2.659294 2.818531 1.521064 0.000000 5 H 3.100340 3.209129 2.134389 1.098529 0.000000 6 H 3.549840 3.816904 2.181699 1.097322 1.770119 7 H 2.858545 2.614858 2.200318 1.092545 1.766695 8 H 2.219960 3.108779 1.088567 2.165815 2.457708 9 C 1.587228 2.260572 1.587228 2.755554 3.606712 10 Cl 2.841726 3.732173 2.800834 4.143456 4.913687 11 Cl 2.800834 2.841675 2.841726 3.302444 4.324904 12 C 1.521064 2.165815 2.659294 3.903299 4.051335 13 H 2.181699 2.541457 3.549840 4.789059 5.021325 14 H 2.200318 3.096766 2.858545 4.247005 4.383682 15 H 2.134389 2.457708 3.100340 4.051335 3.910417 6 7 8 9 10 6 H 0.000000 7 H 1.772892 0.000000 8 H 2.541457 3.096766 0.000000 9 C 3.226587 2.990462 2.260572 0.000000 10 Cl 4.378023 4.592496 2.841675 1.705853 0.000000 11 Cl 3.607886 3.012973 3.732173 1.705853 2.887738 12 C 4.789059 4.247005 2.818531 2.755554 3.302444 13 H 5.686576 4.971051 3.816904 3.226587 3.607886 14 H 4.971051 4.807787 2.614858 2.990462 3.012973 15 H 5.021325 4.383682 3.209129 3.606712 4.324904 11 12 13 14 15 11 Cl 0.000000 12 C 4.143456 0.000000 13 H 4.378023 1.097322 0.000000 14 H 4.592496 1.092545 1.772892 0.000000 15 H 4.913687 1.098529 1.770119 1.766695 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.760789 -1.044033 2 1 0 -0.950314 1.230053 -1.292376 3 6 0 -0.000000 -0.760789 -1.044033 4 6 0 -1.167975 -1.563576 -1.596304 5 1 0 -1.030507 -1.661595 -2.681782 6 1 0 -1.201861 -2.576784 -1.176329 7 1 0 -2.140418 -1.094219 -1.429826 8 1 0 0.950314 -1.230053 -1.292376 9 6 0 0.000000 0.000000 0.348983 10 17 0 1.441877 -0.075821 1.257376 11 17 0 -1.441877 0.075821 1.257376 12 6 0 1.167975 1.563576 -1.596304 13 1 0 1.201861 2.576784 -1.176329 14 1 0 2.140418 1.094219 -1.429826 15 1 0 1.030507 1.661595 -2.681782 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7329618 1.6855188 1.1576486 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.3910410485 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 4.12D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999923 -0.000000 -0.000000 -0.012438 Ang= -1.43 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999451 0.000000 0.000000 -0.033124 Ang= -3.80 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.70108225 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.004178781 0.010850387 -0.017752084 2 1 0.002944192 0.005622272 0.000277054 3 6 -0.009320415 0.017112726 0.008403216 4 6 -0.001223526 0.000133024 -0.002174845 5 1 0.000553185 0.000919686 0.000505395 6 1 -0.001330827 0.000314270 -0.000054878 7 1 -0.001985993 0.001815201 -0.000038305 8 1 -0.004545483 0.003086453 -0.003188629 9 6 0.014808403 -0.080536467 0.026925641 10 17 -0.014006966 0.008357798 -0.028975767 11 17 0.007387512 0.027642538 0.016939826 12 6 0.000875195 0.001761396 0.001541487 13 1 0.001145502 0.000693633 -0.000282093 14 1 0.001281961 0.002013719 -0.001241812 15 1 -0.000761522 0.000213364 -0.000884207 ------------------------------------------------------------------- Cartesian Forces: Max 0.080536467 RMS 0.015388731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033156879 RMS 0.007406532 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 DE= -3.60D-02 DEPred=-3.35D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.4270D+00 1.9142D+00 Trust test= 1.07D+00 RLast= 6.38D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00416 0.01754 0.01919 0.02564 Eigenvalues --- 0.03708 0.03964 0.04291 0.05205 0.05208 Eigenvalues --- 0.05808 0.05810 0.08552 0.09199 0.12250 Eigenvalues --- 0.14768 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16025 0.16092 0.17270 0.23593 0.25542 Eigenvalues --- 0.28762 0.29617 0.29751 0.29960 0.32164 Eigenvalues --- 0.32165 0.32166 0.32175 0.32177 0.32227 Eigenvalues --- 0.34320 0.34328 0.80266 9.69543 RFO step: Lambda=-9.42934008D-03 EMin= 4.15640148D-03 Quartic linear search produced a step of 0.34881. Iteration 1 RMS(Cart)= 0.05074855 RMS(Int)= 0.00239628 Iteration 2 RMS(Cart)= 0.00245577 RMS(Int)= 0.00186699 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00186699 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00186699 ClnCor: largest displacement from symmetrization is 2.01D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05709 0.00073 0.00030 0.00225 0.00255 2.05965 R2 2.87537 -0.00721 -0.00400 -0.00382 -0.01235 2.86302 R3 2.99943 -0.02563 -0.03866 -0.09701 -0.13341 2.86602 R4 2.87440 -0.00447 -0.00350 -0.01465 -0.01815 2.85624 R5 2.87440 -0.00447 -0.00350 -0.01465 -0.01815 2.85624 R6 2.05709 0.00073 0.00030 0.00225 0.00255 2.05965 R7 2.99943 -0.02563 -0.03866 -0.09701 -0.13341 2.86602 R8 2.07592 -0.00069 0.00074 -0.00274 -0.00200 2.07392 R9 2.07364 -0.00089 0.00005 -0.00337 -0.00332 2.07032 R10 2.06461 0.00092 0.00488 -0.00124 0.00365 2.06826 R11 3.22360 0.03316 0.02771 0.02630 0.05401 3.27760 R12 3.22360 0.03316 0.02771 0.02630 0.05401 3.27760 R13 2.07364 -0.00089 0.00005 -0.00337 -0.00332 2.07032 R14 2.06461 0.00092 0.00488 -0.00124 0.00365 2.06826 R15 2.07592 -0.00069 0.00074 -0.00274 -0.00200 2.07392 A1 2.01649 -0.00453 -0.00883 -0.01003 -0.02074 1.99575 A2 1.98980 -0.00263 -0.02462 -0.02026 -0.04529 1.94451 A3 1.93906 0.00360 0.00475 0.03922 0.04262 1.98168 A4 2.12678 0.00399 0.02126 0.00583 0.02546 2.15224 A5 2.17929 -0.00068 0.00956 -0.02695 -0.01641 2.16288 A6 2.12678 0.00399 0.02126 0.00583 0.02546 2.15224 A7 2.01649 -0.00453 -0.00883 -0.01003 -0.02074 1.99575 A8 1.93906 0.00360 0.00475 0.03922 0.04262 1.98168 A9 2.17929 -0.00068 0.00956 -0.02695 -0.01641 2.16288 A10 1.98980 -0.00263 -0.02462 -0.02026 -0.04529 1.94451 A11 1.88575 0.00243 -0.00410 0.02468 0.02067 1.90642 A12 1.95204 -0.00095 0.00370 -0.01377 -0.01027 1.94177 A13 1.98384 -0.00359 -0.00501 -0.02142 -0.02658 1.95726 A14 1.87513 0.00003 -0.00003 0.00753 0.00752 1.88265 A15 1.87578 0.00080 0.00338 0.00584 0.00936 1.88514 A16 1.88690 0.00151 0.00230 -0.00051 0.00140 1.88830 A17 2.08135 -0.00299 0.04812 -0.02391 0.02022 2.10157 A18 2.03315 0.00223 0.05003 -0.00118 0.04524 2.07838 A19 2.03315 0.00223 0.05003 -0.00118 0.04524 2.07838 A20 2.08135 -0.00299 0.04812 -0.02391 0.02022 2.10157 A21 2.01845 -0.00144 -0.11796 0.01786 -0.09642 1.92203 A22 1.95204 -0.00095 0.00370 -0.01377 -0.01027 1.94177 A23 1.98384 -0.00359 -0.00501 -0.02142 -0.02658 1.95726 A24 1.88575 0.00243 -0.00410 0.02468 0.02067 1.90642 A25 1.88690 0.00151 0.00230 -0.00051 0.00140 1.88830 A26 1.87513 0.00003 -0.00003 0.00753 0.00752 1.88265 A27 1.87578 0.00080 0.00338 0.00584 0.00936 1.88514 D1 0.18608 -0.00118 0.03009 -0.01619 0.01364 0.19972 D2 2.63037 0.00461 0.05552 0.05138 0.10515 2.73552 D3 -2.25822 -0.00696 0.00466 -0.08377 -0.07786 -2.33608 D4 0.18608 -0.00118 0.03009 -0.01619 0.01364 0.19972 D5 -2.59225 0.00191 0.03627 0.01690 0.05646 -2.53579 D6 -0.03612 -0.00238 -0.03565 0.01037 -0.02946 -0.06558 D7 -0.10971 0.00362 0.01853 0.01809 0.04065 -0.06906 D8 2.44643 -0.00068 -0.05339 0.01156 -0.04527 2.40115 D9 1.06745 -0.00027 -0.01410 -0.01188 -0.02714 1.04031 D10 -3.07292 -0.00173 -0.01193 -0.03955 -0.05239 -3.12530 D11 -0.99279 -0.00128 -0.01368 -0.02857 -0.04333 -1.03612 D12 -2.74424 0.00239 0.00435 0.03625 0.04147 -2.70277 D13 -0.60142 0.00093 0.00653 0.00859 0.01622 -0.58520 D14 1.47871 0.00138 0.00478 0.01956 0.02528 1.50399 D15 -1.43115 0.00000 0.01215 0.00507 0.01719 -1.41396 D16 0.71167 -0.00146 0.01432 -0.02260 -0.00806 0.70361 D17 2.79180 -0.00101 0.01257 -0.01162 0.00101 2.79280 D18 1.47871 0.00138 0.00478 0.01956 0.02528 1.50399 D19 -2.74424 0.00239 0.00435 0.03625 0.04147 -2.70277 D20 -0.60142 0.00093 0.00653 0.00859 0.01622 -0.58520 D21 -0.99279 -0.00128 -0.01368 -0.02857 -0.04333 -1.03612 D22 1.06745 -0.00027 -0.01410 -0.01188 -0.02714 1.04031 D23 -3.07292 -0.00173 -0.01193 -0.03955 -0.05239 -3.12530 D24 2.79180 -0.00101 0.01257 -0.01162 0.00101 2.79280 D25 -1.43115 0.00000 0.01215 0.00507 0.01719 -1.41396 D26 0.71167 -0.00146 0.01432 -0.02260 -0.00806 0.70361 D27 2.44643 -0.00068 -0.05339 0.01156 -0.04527 2.40115 D28 -0.10971 0.00362 0.01853 0.01809 0.04065 -0.06906 D29 -0.03612 -0.00238 -0.03565 0.01037 -0.02946 -0.06558 D30 -2.59225 0.00191 0.03627 0.01690 0.05646 -2.53579 Item Value Threshold Converged? Maximum Force 0.033157 0.000450 NO RMS Force 0.007407 0.000300 NO Maximum Displacement 0.215905 0.001800 NO RMS Displacement 0.050184 0.001200 NO Predicted change in Energy=-7.656316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015916 -0.085528 -0.028268 2 1 0 -0.022136 0.060135 1.051855 3 6 0 1.362067 -0.042181 -0.656469 4 6 0 2.641939 -0.068071 0.147124 5 1 0 2.921255 -1.110113 0.348544 6 1 0 3.465636 0.400477 -0.402654 7 1 0 2.536368 0.445716 1.107725 8 1 0 1.437082 -0.561992 -1.611503 9 6 0 0.447358 1.163722 -0.752782 10 17 0 -0.229439 1.587670 -2.292416 11 17 0 0.782878 2.595832 0.166319 12 6 0 -1.125689 -0.984732 -0.522575 13 1 0 -2.110180 -0.578793 -0.265164 14 1 0 -1.088186 -1.128329 -1.606942 15 1 0 -1.032396 -1.969150 -0.046492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089918 0.000000 3 C 1.515043 2.201104 0.000000 4 C 2.663693 2.816429 1.511458 0.000000 5 H 3.133487 3.244639 2.140466 1.097469 0.000000 6 H 3.535190 3.794203 2.164571 1.095568 1.772718 7 H 2.843740 2.587999 2.174720 1.094476 1.773443 8 H 2.201104 3.099974 1.089918 2.188243 2.518927 9 C 1.516631 2.166805 1.516631 2.672701 3.536016 10 Cl 2.823394 3.682457 2.804573 4.115537 4.917273 11 Cl 2.804573 2.803922 2.823394 3.248516 4.282510 12 C 1.511458 2.188243 2.663693 3.934944 4.141537 13 H 2.164571 2.550038 3.535190 4.797234 5.096496 14 H 2.174720 3.101308 2.843740 4.256140 4.460928 15 H 2.140466 2.518927 3.133487 4.141537 4.065139 6 7 8 9 10 6 H 0.000000 7 H 1.773930 0.000000 8 H 2.550038 3.101308 0.000000 9 C 3.132911 2.888076 2.166805 0.000000 10 Cl 4.316736 4.529317 2.803922 1.734434 0.000000 11 Cl 3.512905 2.929842 3.682457 1.734434 2.843687 12 C 4.797234 4.256140 2.816429 2.672701 3.248516 13 H 5.662825 4.952257 3.794203 3.132911 3.512905 14 H 4.952257 4.794208 2.587999 2.888076 2.929842 15 H 5.096496 4.460928 3.244639 3.536016 4.282510 11 12 13 14 15 11 Cl 0.000000 12 C 4.115537 0.000000 13 H 4.316736 1.095568 0.000000 14 H 4.529317 1.094476 1.773930 0.000000 15 H 4.917273 1.097469 1.772718 1.773443 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.757521 -1.058045 2 1 0 -0.972579 1.206876 -1.258274 3 6 0 -0.000000 -0.757521 -1.058045 4 6 0 -1.162011 -1.587664 -1.553118 5 1 0 -1.069598 -1.728381 -2.637598 6 1 0 -1.170352 -2.578211 -1.085128 7 1 0 -2.125644 -1.108038 -1.355007 8 1 0 0.972579 -1.206876 -1.258274 9 6 0 0.000000 0.000000 0.255854 10 17 0 1.421414 -0.034957 1.249143 11 17 0 -1.421414 0.034957 1.249143 12 6 0 1.162011 1.587664 -1.553118 13 1 0 1.170352 2.578211 -1.085128 14 1 0 2.125644 1.108038 -1.355007 15 1 0 1.069598 1.728381 -2.637598 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7488684 1.7360900 1.1738346 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 451.6522747013 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.76D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999964 0.000000 -0.000000 -0.008469 Ang= -0.97 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.70945216 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0042 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 -0.001885937 0.003998441 0.002405512 2 1 0.000669982 -0.000686473 0.000306166 3 6 0.000749247 0.002183523 -0.004472319 4 6 -0.000046961 -0.001147027 0.001537956 5 1 0.000445017 0.000832248 0.000469688 6 1 -0.000134217 0.000381032 -0.000062051 7 1 -0.000161695 0.000155910 -0.000634624 8 1 -0.000377213 -0.000905769 0.000226166 9 6 0.004192039 -0.022798680 0.007622250 10 17 -0.009894824 0.001114933 -0.023122606 11 17 0.006471298 0.017504142 0.016897718 12 6 0.000577454 -0.001738093 -0.000573378 13 1 -0.000002680 0.000363490 -0.000186864 14 1 0.000033992 0.000538607 0.000402428 15 1 -0.000635501 0.000203716 -0.000816040 ------------------------------------------------------------------- Cartesian Forces: Max 0.023122606 RMS 0.006543158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024659242 RMS 0.004352078 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.37D-03 DEPred=-7.66D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 2.4000D+00 1.0367D+00 Trust test= 1.09D+00 RLast= 3.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00416 0.01749 0.01801 0.02586 Eigenvalues --- 0.04085 0.04125 0.04178 0.05390 0.05421 Eigenvalues --- 0.05726 0.05730 0.08628 0.09457 0.13132 Eigenvalues --- 0.14637 0.15984 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16096 0.17856 0.23584 0.25533 Eigenvalues --- 0.27446 0.28619 0.29751 0.29823 0.32164 Eigenvalues --- 0.32166 0.32166 0.32175 0.32184 0.32222 Eigenvalues --- 0.34320 0.34324 0.68443 9.69543 RFO step: Lambda=-2.31039136D-03 EMin= 4.15694723D-03 Quartic linear search produced a step of 0.12845. Iteration 1 RMS(Cart)= 0.01390073 RMS(Int)= 0.00015095 Iteration 2 RMS(Cart)= 0.00010417 RMS(Int)= 0.00012616 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012616 ClnCor: largest displacement from symmetrization is 8.19D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05965 0.00021 0.00033 0.00029 0.00062 2.06027 R2 2.86302 0.00229 -0.00159 0.00907 0.00714 2.87016 R3 2.86602 -0.00224 -0.01714 -0.00778 -0.02474 2.84127 R4 2.85624 0.00078 -0.00233 0.00342 0.00109 2.85733 R5 2.85624 0.00078 -0.00233 0.00342 0.00109 2.85733 R6 2.05965 0.00021 0.00033 0.00029 0.00062 2.06027 R7 2.86602 -0.00224 -0.01714 -0.00778 -0.02474 2.84127 R8 2.07392 -0.00059 -0.00026 -0.00184 -0.00209 2.07182 R9 2.07032 0.00009 -0.00043 0.00045 0.00002 2.07035 R10 2.06826 -0.00047 0.00047 -0.00242 -0.00195 2.06631 R11 3.27760 0.02466 0.00694 0.03429 0.04123 3.31883 R12 3.27760 0.02466 0.00694 0.03429 0.04123 3.31883 R13 2.07032 0.00009 -0.00043 0.00045 0.00002 2.07035 R14 2.06826 -0.00047 0.00047 -0.00242 -0.00195 2.06631 R15 2.07392 -0.00059 -0.00026 -0.00184 -0.00209 2.07182 A1 1.99575 0.00001 -0.00266 -0.00822 -0.01105 1.98471 A2 1.94451 0.00031 -0.00582 0.00794 0.00201 1.94653 A3 1.98168 0.00043 0.00547 0.00398 0.00925 1.99093 A4 2.15224 -0.00014 0.00327 -0.00430 -0.00109 2.15115 A5 2.16288 -0.00028 -0.00211 0.00125 -0.00070 2.16218 A6 2.15224 -0.00014 0.00327 -0.00430 -0.00109 2.15115 A7 1.99575 0.00001 -0.00266 -0.00822 -0.01105 1.98471 A8 1.98168 0.00043 0.00547 0.00398 0.00925 1.99093 A9 2.16288 -0.00028 -0.00211 0.00125 -0.00070 2.16218 A10 1.94451 0.00031 -0.00582 0.00794 0.00201 1.94653 A11 1.90642 0.00152 0.00265 0.01047 0.01315 1.91956 A12 1.94177 -0.00045 -0.00132 -0.00424 -0.00562 1.93615 A13 1.95726 -0.00073 -0.00341 -0.00279 -0.00625 1.95101 A14 1.88265 -0.00022 0.00097 0.00067 0.00164 1.88430 A15 1.88514 -0.00026 0.00120 -0.00106 0.00017 1.88532 A16 1.88830 0.00014 0.00018 -0.00295 -0.00288 1.88542 A17 2.10157 -0.00302 0.00260 -0.00470 -0.00233 2.09924 A18 2.07838 -0.00318 0.00581 -0.01713 -0.01151 2.06687 A19 2.07838 -0.00318 0.00581 -0.01713 -0.01151 2.06687 A20 2.10157 -0.00302 0.00260 -0.00470 -0.00233 2.09924 A21 1.92203 0.00685 -0.01239 0.02405 0.01181 1.93384 A22 1.94177 -0.00045 -0.00132 -0.00424 -0.00562 1.93615 A23 1.95726 -0.00073 -0.00341 -0.00279 -0.00625 1.95101 A24 1.90642 0.00152 0.00265 0.01047 0.01315 1.91956 A25 1.88830 0.00014 0.00018 -0.00295 -0.00288 1.88542 A26 1.88265 -0.00022 0.00097 0.00067 0.00164 1.88430 A27 1.88514 -0.00026 0.00120 -0.00106 0.00017 1.88532 D1 0.19972 -0.00078 0.00175 -0.01102 -0.00930 0.19042 D2 2.73552 -0.00011 0.01351 -0.02495 -0.01157 2.72395 D3 -2.33608 -0.00146 -0.01000 0.00290 -0.00704 -2.34311 D4 0.19972 -0.00078 0.00175 -0.01102 -0.00930 0.19042 D5 -2.53579 -0.00224 0.00725 -0.03059 -0.02322 -2.55901 D6 -0.06558 0.00131 -0.00378 -0.01825 -0.02227 -0.08785 D7 -0.06906 -0.00136 0.00522 -0.00875 -0.00331 -0.07237 D8 2.40115 0.00220 -0.00582 0.00359 -0.00236 2.39879 D9 1.04031 0.00042 -0.00349 0.02439 0.02079 1.06110 D10 -3.12530 -0.00023 -0.00673 0.01560 0.00883 -3.11647 D11 -1.03612 -0.00000 -0.00557 0.01949 0.01383 -1.02229 D12 -2.70277 0.00096 0.00533 0.00685 0.01229 -2.69048 D13 -0.58520 0.00031 0.00208 -0.00194 0.00033 -0.58487 D14 1.50399 0.00054 0.00325 0.00195 0.00533 1.50932 D15 -1.41396 -0.00043 0.00221 0.00086 0.00297 -1.41099 D16 0.70361 -0.00108 -0.00103 -0.00793 -0.00899 0.69463 D17 2.79280 -0.00085 0.00013 -0.00405 -0.00399 2.78882 D18 1.50399 0.00054 0.00325 0.00195 0.00533 1.50932 D19 -2.70277 0.00096 0.00533 0.00685 0.01229 -2.69048 D20 -0.58520 0.00031 0.00208 -0.00194 0.00033 -0.58487 D21 -1.03612 -0.00000 -0.00557 0.01949 0.01383 -1.02229 D22 1.04031 0.00042 -0.00349 0.02439 0.02079 1.06110 D23 -3.12530 -0.00023 -0.00673 0.01560 0.00883 -3.11647 D24 2.79280 -0.00085 0.00013 -0.00405 -0.00399 2.78882 D25 -1.41396 -0.00043 0.00221 0.00086 0.00297 -1.41099 D26 0.70361 -0.00108 -0.00103 -0.00793 -0.00899 0.69463 D27 2.40115 0.00220 -0.00582 0.00359 -0.00236 2.39879 D28 -0.06906 -0.00136 0.00522 -0.00875 -0.00331 -0.07237 D29 -0.06558 0.00131 -0.00378 -0.01825 -0.02227 -0.08785 D30 -2.53579 -0.00224 0.00725 -0.03059 -0.02322 -2.55901 Item Value Threshold Converged? Maximum Force 0.024659 0.000450 NO RMS Force 0.004352 0.000300 NO Maximum Displacement 0.054661 0.001800 NO RMS Displacement 0.013946 0.001200 NO Predicted change in Energy=-1.283121D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016944 -0.085939 -0.025998 2 1 0 -0.008699 0.055505 1.055004 3 6 0 1.363410 -0.043483 -0.658166 4 6 0 2.644224 -0.065499 0.145126 5 1 0 2.938774 -1.101024 0.352336 6 1 0 3.460437 0.414028 -0.406367 7 1 0 2.532230 0.452199 1.101716 8 1 0 1.426263 -0.571596 -1.609893 9 6 0 0.450306 1.147692 -0.747423 10 17 0 -0.225668 1.567341 -2.313109 11 17 0 0.783635 2.591538 0.195244 12 6 0 -1.128880 -0.982381 -0.522223 13 1 0 -2.110036 -0.564850 -0.270642 14 1 0 -1.087018 -1.118657 -1.606333 15 1 0 -1.051391 -1.970209 -0.052968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090247 0.000000 3 C 1.518821 2.197142 0.000000 4 C 2.666743 2.807227 1.512034 0.000000 5 H 3.147984 3.243285 2.149716 1.096361 0.000000 6 H 3.533671 3.781408 2.161074 1.095579 1.772892 7 H 2.838947 2.572133 2.170029 1.093444 1.771822 8 H 2.197142 3.090962 1.090247 2.195371 2.533441 9 C 1.503537 2.156919 1.503537 2.661157 3.529684 10 Cl 2.829803 3.698230 2.803348 4.116475 4.923258 11 Cl 2.803348 2.792569 2.829803 3.244095 4.278355 12 C 1.512034 2.195371 2.666743 3.939840 4.162299 13 H 2.161074 2.560819 3.533671 4.798459 5.115278 14 H 2.170029 3.102280 2.838947 4.254283 4.477019 15 H 2.149716 2.533441 3.147984 4.162299 4.103800 6 7 8 9 10 6 H 0.000000 7 H 1.771254 0.000000 8 H 2.560819 3.102280 0.000000 9 C 3.116965 2.870093 2.156919 0.000000 10 Cl 4.307339 4.528860 2.792569 1.756252 0.000000 11 Cl 3.502678 2.907928 3.698230 1.756252 2.891281 12 C 4.798459 4.254283 2.807227 2.661157 3.244095 13 H 5.657455 4.946554 3.781408 3.116965 3.502678 14 H 4.946554 4.785403 2.572133 2.870093 2.907928 15 H 5.115278 4.477019 3.243285 3.529684 4.278355 11 12 13 14 15 11 Cl 0.000000 12 C 4.116475 0.000000 13 H 4.307339 1.095579 0.000000 14 H 4.528860 1.093444 1.771254 0.000000 15 H 4.923258 1.096361 1.772892 1.771822 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.759411 -1.052152 2 1 0 -0.976496 1.197901 -1.259082 3 6 0 0.000000 -0.759411 -1.052152 4 6 0 -1.165023 -1.588492 -1.543674 5 1 0 -1.085922 -1.740996 -2.626492 6 1 0 -1.174789 -2.573241 -1.063604 7 1 0 -2.123289 -1.103024 -1.339553 8 1 0 0.976496 -1.197901 -1.259082 9 6 0 0.000000 0.000000 0.245507 10 17 0 1.444808 -0.049059 1.242775 11 17 0 -1.444808 0.049059 1.242775 12 6 0 1.165023 1.588492 -1.543674 13 1 0 1.174789 2.573241 -1.063604 14 1 0 2.123289 1.103024 -1.339553 15 1 0 1.085922 1.740996 -2.626492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7391232 1.7183609 1.1717730 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 450.2948386622 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.76D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000000 0.000000 0.002296 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71126289 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0042 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 -0.001832876 -0.000958993 0.004765974 2 1 -0.000620789 -0.000695962 -0.000038742 3 6 0.002544035 -0.002908691 -0.003472897 4 6 -0.000065494 0.000072628 0.000650923 5 1 -0.000087548 0.000119577 -0.000000570 6 1 0.000190132 0.000136637 0.000010586 7 1 -0.000020644 0.000290678 0.000070270 8 1 0.000803400 -0.000297179 0.000370778 9 6 0.001347614 -0.007329088 0.002450324 10 17 -0.005897241 0.001243211 -0.012809878 11 17 0.003775283 0.010297197 0.008951589 12 6 0.000108173 -0.000304739 -0.000573322 13 1 -0.000221635 0.000034696 -0.000067868 14 1 -0.000066344 0.000182408 -0.000228437 15 1 0.000043934 0.000117621 -0.000078732 ------------------------------------------------------------------- Cartesian Forces: Max 0.012809878 RMS 0.003397049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013986802 RMS 0.002465079 Search for a local minimum. Step number 9 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 7 8 9 DE= -1.81D-03 DEPred=-1.28D-03 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.4000D+00 3.0708D-01 Trust test= 1.41D+00 RLast= 1.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00417 0.01747 0.01772 0.02593 Eigenvalues --- 0.04112 0.04170 0.04250 0.05481 0.05484 Eigenvalues --- 0.05663 0.05664 0.08717 0.09965 0.13445 Eigenvalues --- 0.14668 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16017 0.16174 0.17779 0.23583 0.25329 Eigenvalues --- 0.25518 0.29685 0.29751 0.29892 0.32164 Eigenvalues --- 0.32165 0.32166 0.32175 0.32199 0.32215 Eigenvalues --- 0.34320 0.34340 0.41257 9.69543 RFO step: Lambda=-5.05255781D-04 EMin= 4.15694723D-03 Quartic linear search produced a step of 0.82998. Iteration 1 RMS(Cart)= 0.01219961 RMS(Int)= 0.00007908 Iteration 2 RMS(Cart)= 0.00010714 RMS(Int)= 0.00002334 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002334 ClnCor: largest displacement from symmetrization is 1.90D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06027 -0.00013 0.00052 -0.00104 -0.00053 2.05974 R2 2.87016 0.00270 0.00593 0.00986 0.01579 2.88594 R3 2.84127 0.00259 -0.02054 0.01635 -0.00419 2.83708 R4 2.85733 0.00039 0.00090 0.00009 0.00100 2.85833 R5 2.85733 0.00039 0.00090 0.00009 0.00100 2.85833 R6 2.06027 -0.00013 0.00052 -0.00104 -0.00053 2.05974 R7 2.84127 0.00259 -0.02054 0.01635 -0.00419 2.83708 R8 2.07182 -0.00014 -0.00174 0.00039 -0.00134 2.07048 R9 2.07035 0.00020 0.00002 0.00072 0.00074 2.07108 R10 2.06631 0.00020 -0.00162 0.00177 0.00015 2.06646 R11 3.31883 0.01399 0.03422 0.01078 0.04500 3.36383 R12 3.31883 0.01399 0.03422 0.01078 0.04500 3.36383 R13 2.07035 0.00020 0.00002 0.00072 0.00074 2.07108 R14 2.06631 0.00020 -0.00162 0.00177 0.00015 2.06646 R15 2.07182 -0.00014 -0.00174 0.00039 -0.00134 2.07048 A1 1.98471 0.00046 -0.00917 0.00879 -0.00036 1.98435 A2 1.94653 0.00043 0.00167 0.00532 0.00692 1.95345 A3 1.99093 -0.00001 0.00767 -0.00333 0.00430 1.99522 A4 2.15115 -0.00043 -0.00091 -0.00445 -0.00534 2.14582 A5 2.16218 -0.00040 -0.00058 -0.00457 -0.00519 2.15699 A6 2.15115 -0.00043 -0.00091 -0.00445 -0.00534 2.14582 A7 1.98471 0.00046 -0.00917 0.00879 -0.00036 1.98435 A8 1.99093 -0.00001 0.00767 -0.00333 0.00430 1.99522 A9 2.16218 -0.00040 -0.00058 -0.00457 -0.00519 2.15699 A10 1.94653 0.00043 0.00167 0.00532 0.00692 1.95345 A11 1.91956 -0.00002 0.01091 -0.00610 0.00482 1.92438 A12 1.93615 0.00015 -0.00466 0.00286 -0.00183 1.93431 A13 1.95101 -0.00013 -0.00519 0.00161 -0.00360 1.94741 A14 1.88430 -0.00000 0.00136 0.00049 0.00186 1.88615 A15 1.88532 0.00010 0.00014 0.00171 0.00187 1.88719 A16 1.88542 -0.00010 -0.00239 -0.00054 -0.00300 1.88242 A17 2.09924 -0.00116 -0.00193 -0.00648 -0.00840 2.09085 A18 2.06687 -0.00114 -0.00955 0.00491 -0.00464 2.06223 A19 2.06687 -0.00114 -0.00955 0.00491 -0.00464 2.06223 A20 2.09924 -0.00116 -0.00193 -0.00648 -0.00840 2.09085 A21 1.93384 0.00281 0.00980 0.00289 0.01267 1.94651 A22 1.93615 0.00015 -0.00466 0.00286 -0.00183 1.93431 A23 1.95101 -0.00013 -0.00519 0.00161 -0.00360 1.94741 A24 1.91956 -0.00002 0.01091 -0.00610 0.00482 1.92438 A25 1.88542 -0.00010 -0.00239 -0.00054 -0.00300 1.88242 A26 1.88430 -0.00000 0.00136 0.00049 0.00186 1.88615 A27 1.88532 0.00010 0.00014 0.00171 0.00187 1.88719 D1 0.19042 -0.00064 -0.00772 -0.00589 -0.01361 0.17681 D2 2.72395 -0.00057 -0.00960 -0.00480 -0.01439 2.70956 D3 -2.34311 -0.00071 -0.00584 -0.00697 -0.01283 -2.35594 D4 0.19042 -0.00064 -0.00772 -0.00589 -0.01361 0.17681 D5 -2.55901 -0.00058 -0.01927 0.01556 -0.00371 -2.56272 D6 -0.08785 0.00127 -0.01848 0.01884 0.00037 -0.08748 D7 -0.07237 -0.00052 -0.00275 0.01074 0.00798 -0.06439 D8 2.39879 0.00133 -0.00196 0.01401 0.01206 2.41085 D9 1.06110 0.00002 0.01725 0.00007 0.01733 1.07842 D10 -3.11647 -0.00009 0.00733 0.00246 0.00983 -3.10665 D11 -1.02229 -0.00006 0.01148 0.00157 0.01307 -1.00922 D12 -2.69048 0.00024 0.01020 0.00490 0.01508 -2.67540 D13 -0.58487 0.00013 0.00028 0.00729 0.00758 -0.57729 D14 1.50932 0.00016 0.00443 0.00640 0.01082 1.52014 D15 -1.41099 -0.00019 0.00247 0.00221 0.00464 -1.40635 D16 0.69463 -0.00030 -0.00746 0.00460 -0.00286 0.69177 D17 2.78882 -0.00027 -0.00331 0.00371 0.00038 2.78920 D18 1.50932 0.00016 0.00443 0.00640 0.01082 1.52014 D19 -2.69048 0.00024 0.01020 0.00490 0.01508 -2.67540 D20 -0.58487 0.00013 0.00028 0.00729 0.00758 -0.57729 D21 -1.02229 -0.00006 0.01148 0.00157 0.01307 -1.00922 D22 1.06110 0.00002 0.01725 0.00007 0.01733 1.07842 D23 -3.11647 -0.00009 0.00733 0.00246 0.00983 -3.10665 D24 2.78882 -0.00027 -0.00331 0.00371 0.00038 2.78920 D25 -1.41099 -0.00019 0.00247 0.00221 0.00464 -1.40635 D26 0.69463 -0.00030 -0.00746 0.00460 -0.00286 0.69177 D27 2.39879 0.00133 -0.00196 0.01401 0.01206 2.41085 D28 -0.07237 -0.00052 -0.00275 0.01074 0.00798 -0.06439 D29 -0.08785 0.00127 -0.01848 0.01884 0.00037 -0.08748 D30 -2.55901 -0.00058 -0.01927 0.01556 -0.00371 -2.56272 Item Value Threshold Converged? Maximum Force 0.013987 0.000450 NO RMS Force 0.002465 0.000300 NO Maximum Displacement 0.039466 0.001800 NO RMS Displacement 0.012238 0.001200 NO Predicted change in Energy=-6.918304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018964 -0.088273 -0.020543 2 1 0 -0.005485 0.046802 1.060940 3 6 0 1.366645 -0.047759 -0.661411 4 6 0 2.646511 -0.063039 0.144536 5 1 0 2.951909 -1.094608 0.352011 6 1 0 3.458352 0.428015 -0.404035 7 1 0 2.526266 0.454918 1.100078 8 1 0 1.426669 -0.582584 -1.609246 9 6 0 0.451777 1.139690 -0.744748 10 17 0 -0.245059 1.553614 -2.329587 11 17 0 0.804520 2.597142 0.214437 12 6 0 -1.131885 -0.980936 -0.522939 13 1 0 -2.112314 -0.555109 -0.280907 14 1 0 -1.082455 -1.113759 -1.607242 15 1 0 -1.065846 -1.969450 -0.055042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089969 0.000000 3 C 1.527176 2.204127 0.000000 4 C 2.670701 2.808015 1.512561 0.000000 5 H 3.158733 3.248319 2.153132 1.095650 0.000000 6 H 3.536290 3.780164 2.160519 1.095970 1.773829 7 H 2.833557 2.564733 2.168006 1.093526 1.772514 8 H 2.204127 3.094687 1.089969 2.198567 2.536741 9 C 1.501320 2.159629 1.501320 2.655982 3.527835 10 Cl 2.842288 3.718003 2.818651 4.134734 4.942130 11 Cl 2.818651 2.806583 2.842288 3.236415 4.273082 12 C 1.512561 2.198567 2.670701 3.945166 4.178018 13 H 2.160519 2.569354 3.536290 4.803078 5.132056 14 H 2.168006 3.102573 2.833557 4.251815 4.484990 15 H 2.153132 2.536741 3.158733 4.178018 4.131997 6 7 8 9 10 6 H 0.000000 7 H 1.769707 0.000000 8 H 2.569354 3.102573 0.000000 9 C 3.108385 2.859335 2.159629 0.000000 10 Cl 4.323190 4.544224 2.806583 1.780065 0.000000 11 Cl 3.482879 2.887541 3.718003 1.780065 2.943234 12 C 4.803078 4.251815 2.808015 2.655982 3.236415 13 H 5.658093 4.944058 3.780164 3.108385 3.482879 14 H 4.944058 4.776316 2.564733 2.859335 2.887541 15 H 5.132056 4.484990 3.248319 3.527835 4.273082 11 12 13 14 15 11 Cl 0.000000 12 C 4.134734 0.000000 13 H 4.323190 1.095970 0.000000 14 H 4.544224 1.093526 1.769707 0.000000 15 H 4.942130 1.095650 1.773829 1.772514 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763250 0.022731 -1.052962 2 1 0 1.172059 1.010223 -1.266892 3 6 0 -0.763250 -0.022731 -1.052962 4 6 0 -1.620401 1.124893 -1.538856 5 1 0 -1.780821 1.047389 -2.619924 6 1 0 -2.600336 1.114341 -1.048178 7 1 0 -1.152626 2.091591 -1.332748 8 1 0 -1.172059 -1.010223 -1.266892 9 6 0 0.000000 -0.000000 0.239670 10 17 0 -0.000000 -1.471617 1.241155 11 17 0 0.000000 1.471617 1.241155 12 6 0 1.620401 -1.124893 -1.538856 13 1 0 2.600336 -1.114341 -1.048178 14 1 0 1.152626 -2.091591 -1.332748 15 1 0 1.780821 -1.047389 -2.619924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7419605 1.6851682 1.1589821 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 448.0485304686 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.79D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.717388 0.000000 0.000000 0.696674 Ang= 88.32 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71209465 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000609839 -0.001408530 0.002982855 2 1 -0.000730938 -0.000401474 -0.000072762 3 6 0.000198437 -0.002987333 -0.001513193 4 6 -0.000113297 0.001125240 0.000343778 5 1 -0.000202033 -0.000262972 -0.000112415 6 1 0.000150834 -0.000199072 0.000032149 7 1 0.000123949 -0.000033085 0.000088333 8 1 0.000808863 -0.000022324 0.000214450 9 6 -0.000061364 0.000333730 -0.000111576 10 17 -0.001362212 0.000942515 -0.002562104 11 17 0.000704279 0.002635697 0.001365805 12 6 -0.000217708 0.000674954 -0.000945635 13 1 -0.000074576 -0.000215659 0.000106507 14 1 -0.000096532 -0.000116023 -0.000038482 15 1 0.000262459 -0.000065664 0.000222287 ------------------------------------------------------------------- Cartesian Forces: Max 0.002987333 RMS 0.001009590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003033537 RMS 0.000689323 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -8.32D-04 DEPred=-6.92D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 2.4000D+00 2.7213D-01 Trust test= 1.20D+00 RLast= 9.07D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00416 0.00416 0.01741 0.01759 0.02571 Eigenvalues --- 0.04102 0.04123 0.04305 0.05516 0.05540 Eigenvalues --- 0.05637 0.05647 0.08839 0.09646 0.13130 Eigenvalues --- 0.14704 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16033 0.16298 0.17504 0.23580 0.25496 Eigenvalues --- 0.25554 0.28894 0.29751 0.29804 0.32085 Eigenvalues --- 0.32164 0.32166 0.32175 0.32175 0.32195 Eigenvalues --- 0.34111 0.34320 0.34498 9.69543 RFO step: Lambda=-8.14429203D-05 EMin= 4.15694723D-03 Quartic linear search produced a step of 0.23254. Iteration 1 RMS(Cart)= 0.00458537 RMS(Int)= 0.00001364 Iteration 2 RMS(Cart)= 0.00001582 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 ClnCor: largest displacement from symmetrization is 6.01D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 -0.00013 -0.00012 -0.00030 -0.00042 2.05932 R2 2.88594 0.00021 0.00367 -0.00091 0.00278 2.88872 R3 2.83708 0.00231 -0.00097 0.00658 0.00560 2.84268 R4 2.85833 0.00015 0.00023 0.00043 0.00066 2.85899 R5 2.85833 0.00015 0.00023 0.00043 0.00066 2.85899 R6 2.05974 -0.00013 -0.00012 -0.00030 -0.00042 2.05932 R7 2.83708 0.00231 -0.00097 0.00658 0.00560 2.84268 R8 2.07048 0.00017 -0.00031 0.00064 0.00033 2.07080 R9 2.07108 0.00001 0.00017 -0.00014 0.00003 2.07111 R10 2.06646 0.00005 0.00004 -0.00013 -0.00009 2.06637 R11 3.36383 0.00303 0.01046 0.00091 0.01137 3.37521 R12 3.36383 0.00303 0.01046 0.00091 0.01137 3.37521 R13 2.07108 0.00001 0.00017 -0.00014 0.00003 2.07111 R14 2.06646 0.00005 0.00004 -0.00013 -0.00009 2.06637 R15 2.07048 0.00017 -0.00031 0.00064 0.00033 2.07080 A1 1.98435 0.00056 -0.00008 0.00499 0.00491 1.98926 A2 1.95345 0.00032 0.00161 0.00362 0.00523 1.95868 A3 1.99522 -0.00007 0.00100 -0.00204 -0.00103 1.99420 A4 2.14582 -0.00060 -0.00124 -0.00282 -0.00408 2.14174 A5 2.15699 -0.00039 -0.00121 -0.00310 -0.00432 2.15267 A6 2.14582 -0.00060 -0.00124 -0.00282 -0.00408 2.14174 A7 1.98435 0.00056 -0.00008 0.00499 0.00491 1.98926 A8 1.99522 -0.00007 0.00100 -0.00204 -0.00103 1.99420 A9 2.15699 -0.00039 -0.00121 -0.00310 -0.00432 2.15267 A10 1.95345 0.00032 0.00161 0.00362 0.00523 1.95868 A11 1.92438 -0.00057 0.00112 -0.00461 -0.00348 1.92090 A12 1.93431 0.00028 -0.00043 0.00190 0.00146 1.93578 A13 1.94741 0.00028 -0.00084 0.00276 0.00192 1.94933 A14 1.88615 0.00003 0.00043 -0.00095 -0.00052 1.88563 A15 1.88719 0.00008 0.00043 -0.00033 0.00011 1.88730 A16 1.88242 -0.00011 -0.00070 0.00119 0.00049 1.88291 A17 2.09085 0.00050 -0.00195 0.00036 -0.00160 2.08925 A18 2.06223 0.00018 -0.00108 0.00278 0.00170 2.06393 A19 2.06223 0.00018 -0.00108 0.00278 0.00170 2.06393 A20 2.09085 0.00050 -0.00195 0.00036 -0.00160 2.08925 A21 1.94651 -0.00048 0.00295 -0.00263 0.00032 1.94683 A22 1.93431 0.00028 -0.00043 0.00190 0.00146 1.93578 A23 1.94741 0.00028 -0.00084 0.00276 0.00192 1.94933 A24 1.92438 -0.00057 0.00112 -0.00461 -0.00348 1.92090 A25 1.88242 -0.00011 -0.00070 0.00119 0.00049 1.88291 A26 1.88615 0.00003 0.00043 -0.00095 -0.00052 1.88563 A27 1.88719 0.00008 0.00043 -0.00033 0.00011 1.88730 D1 0.17681 -0.00031 -0.00317 -0.00444 -0.00761 0.16920 D2 2.70956 -0.00049 -0.00335 -0.00465 -0.00801 2.70155 D3 -2.35594 -0.00013 -0.00298 -0.00423 -0.00721 -2.36315 D4 0.17681 -0.00031 -0.00317 -0.00444 -0.00761 0.16920 D5 -2.56272 0.00027 -0.00086 0.00644 0.00558 -2.55714 D6 -0.08748 0.00042 0.00009 0.00631 0.00640 -0.08108 D7 -0.06439 0.00006 0.00186 0.00356 0.00541 -0.05897 D8 2.41085 0.00020 0.00280 0.00343 0.00623 2.41708 D9 1.07842 -0.00021 0.00403 -0.00707 -0.00304 1.07538 D10 -3.10665 0.00003 0.00229 -0.00242 -0.00013 -3.10678 D11 -1.00922 -0.00006 0.00304 -0.00411 -0.00108 -1.01029 D12 -2.67540 -0.00019 0.00351 -0.00510 -0.00160 -2.67700 D13 -0.57729 0.00005 0.00176 -0.00045 0.00131 -0.57597 D14 1.52014 -0.00004 0.00252 -0.00214 0.00037 1.52051 D15 -1.40635 -0.00011 0.00108 -0.00595 -0.00486 -1.41121 D16 0.69177 0.00013 -0.00066 -0.00130 -0.00195 0.68982 D17 2.78920 0.00004 0.00009 -0.00299 -0.00289 2.78631 D18 1.52014 -0.00004 0.00252 -0.00214 0.00037 1.52051 D19 -2.67540 -0.00019 0.00351 -0.00510 -0.00160 -2.67700 D20 -0.57729 0.00005 0.00176 -0.00045 0.00131 -0.57597 D21 -1.00922 -0.00006 0.00304 -0.00411 -0.00108 -1.01029 D22 1.07842 -0.00021 0.00403 -0.00707 -0.00304 1.07538 D23 -3.10665 0.00003 0.00229 -0.00242 -0.00013 -3.10678 D24 2.78920 0.00004 0.00009 -0.00299 -0.00289 2.78631 D25 -1.40635 -0.00011 0.00108 -0.00595 -0.00486 -1.41121 D26 0.69177 0.00013 -0.00066 -0.00130 -0.00195 0.68982 D27 2.41085 0.00020 0.00280 0.00343 0.00623 2.41708 D28 -0.06439 0.00006 0.00186 0.00356 0.00541 -0.05897 D29 -0.08748 0.00042 0.00009 0.00631 0.00640 -0.08108 D30 -2.56272 0.00027 -0.00086 0.00644 0.00558 -2.55714 Item Value Threshold Converged? Maximum Force 0.003034 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.020553 0.001800 NO RMS Displacement 0.004587 0.001200 NO Predicted change in Energy=-6.860115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018519 -0.089251 -0.017899 2 1 0 -0.007180 0.041903 1.063866 3 6 0 1.366824 -0.050175 -0.662921 4 6 0 2.645678 -0.061817 0.145347 5 1 0 2.948473 -1.093910 0.354928 6 1 0 3.459577 0.425922 -0.403160 7 1 0 2.525241 0.458014 1.099791 8 1 0 1.430151 -0.587402 -1.608924 9 6 0 0.451573 1.140802 -0.745119 10 17 0 -0.255935 1.555522 -2.331792 11 17 0 0.813905 2.603344 0.213931 12 6 0 -1.131406 -0.980231 -0.524395 13 1 0 -2.112701 -0.557574 -0.280258 14 1 0 -1.082515 -1.110953 -1.608929 15 1 0 -1.062524 -1.969530 -0.058166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089746 0.000000 3 C 1.528645 2.208655 0.000000 4 C 2.669335 2.809287 1.512911 0.000000 5 H 3.154582 3.244773 2.151050 1.095823 0.000000 6 H 3.537087 3.783919 2.161887 1.095984 1.773645 7 H 2.831862 2.566631 2.169640 1.093477 1.772686 8 H 2.208655 3.099314 1.089746 2.198002 2.533490 9 C 1.504283 2.165747 1.504283 2.655809 3.526834 10 Cl 2.848815 3.726046 2.827851 4.143834 4.950373 11 Cl 2.827851 2.820912 2.848815 3.234683 4.271528 12 C 1.512911 2.198002 2.669335 3.944414 4.175111 13 H 2.161887 2.568903 3.537087 4.803029 5.128996 14 H 2.169640 3.103104 2.831862 4.251775 4.483959 15 H 2.151050 2.533490 3.154582 4.175111 4.126191 6 7 8 9 10 6 H 0.000000 7 H 1.769994 0.000000 8 H 2.568903 3.103104 0.000000 9 C 3.110640 2.858320 2.165747 0.000000 10 Cl 4.335971 4.551398 2.820912 1.786082 0.000000 11 Cl 3.481601 2.883723 3.726046 1.786082 2.953506 12 C 4.803029 4.251775 2.809287 2.655809 3.234683 13 H 5.659739 4.944336 3.783919 3.110640 3.481601 14 H 4.944336 4.776476 2.566631 2.858320 2.883723 15 H 5.128996 4.483959 3.244773 3.526834 4.271528 11 12 13 14 15 11 Cl 0.000000 12 C 4.143834 0.000000 13 H 4.335971 1.095984 0.000000 14 H 4.551398 1.093477 1.769994 0.000000 15 H 4.950373 1.095823 1.773645 1.772686 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764057 0.020147 -1.056680 2 1 0 1.181119 1.003193 -1.273994 3 6 0 -0.764057 -0.020147 -1.056680 4 6 0 -1.612434 1.135631 -1.539727 5 1 0 -1.770082 1.059798 -2.621496 6 1 0 -2.594160 1.130707 -1.052520 7 1 0 -1.139072 2.099094 -1.331492 8 1 0 -1.181119 -1.003193 -1.273994 9 6 0 0.000000 -0.000000 0.238958 10 17 0 0.000000 -1.476753 1.243593 11 17 0 -0.000000 1.476753 1.243593 12 6 0 1.612434 -1.135631 -1.539727 13 1 0 2.594160 -1.130707 -1.052520 14 1 0 1.139072 -2.099094 -1.331492 15 1 0 1.770082 -1.059798 -2.621496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7407895 1.6792840 1.1528563 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2873831489 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 -0.000000 0.001826 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) 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=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71218018 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000947404 -0.000167680 0.000933749 2 1 -0.000362858 -0.000125183 -0.000043920 3 6 -0.000737445 -0.000974200 -0.000551986 4 6 -0.000021204 0.000560417 0.000153337 5 1 -0.000047082 -0.000155775 0.000005318 6 1 0.000044940 -0.000140481 -0.000006708 7 1 0.000014667 -0.000020317 0.000001647 8 1 0.000376911 0.000048751 0.000069473 9 6 0.000002896 -0.000015753 0.000005267 10 17 -0.000137873 0.000439280 -0.000143999 11 17 -0.000026732 0.000455938 -0.000155298 12 6 -0.000143490 0.000335285 -0.000452796 13 1 0.000002089 -0.000115286 0.000092219 14 1 -0.000007103 -0.000020822 0.000012107 15 1 0.000094879 -0.000104173 0.000081590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000974200 RMS 0.000337749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579796 RMS 0.000190044 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -8.55D-05 DEPred=-6.86D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 2.4000D+00 1.0251D-01 Trust test= 1.25D+00 RLast= 3.42D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00415 0.00416 0.01751 0.01764 0.02566 Eigenvalues --- 0.03583 0.04109 0.04295 0.05476 0.05500 Eigenvalues --- 0.05649 0.05653 0.08881 0.09414 0.13007 Eigenvalues --- 0.14713 0.15857 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16040 0.17446 0.23575 0.25479 Eigenvalues --- 0.26909 0.28028 0.29751 0.29844 0.31115 Eigenvalues --- 0.32164 0.32166 0.32175 0.32185 0.32224 Eigenvalues --- 0.32624 0.34320 0.34381 9.69543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-2.19073856D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.58429 -0.58429 Iteration 1 RMS(Cart)= 0.00519318 RMS(Int)= 0.00002123 Iteration 2 RMS(Cart)= 0.00002181 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 ClnCor: largest displacement from symmetrization is 8.13D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 -0.00006 -0.00025 0.00003 -0.00022 2.05911 R2 2.88872 -0.00046 0.00162 -0.00266 -0.00103 2.88770 R3 2.84268 0.00053 0.00327 -0.00156 0.00170 2.84439 R4 2.85899 0.00007 0.00039 0.00006 0.00045 2.85943 R5 2.85899 0.00007 0.00039 0.00006 0.00045 2.85943 R6 2.05932 -0.00006 -0.00025 0.00003 -0.00022 2.05911 R7 2.84268 0.00053 0.00327 -0.00156 0.00170 2.84439 R8 2.07080 0.00013 0.00019 0.00028 0.00047 2.07128 R9 2.07111 -0.00003 0.00002 -0.00011 -0.00010 2.07101 R10 2.06637 -0.00001 -0.00005 -0.00006 -0.00012 2.06626 R11 3.37521 0.00028 0.00664 -0.00462 0.00202 3.37723 R12 3.37521 0.00028 0.00664 -0.00462 0.00202 3.37723 R13 2.07111 -0.00003 0.00002 -0.00011 -0.00010 2.07101 R14 2.06637 -0.00001 -0.00005 -0.00006 -0.00012 2.06626 R15 2.07080 0.00013 0.00019 0.00028 0.00047 2.07128 A1 1.98926 0.00030 0.00287 0.00050 0.00336 1.99263 A2 1.95868 0.00015 0.00305 -0.00056 0.00249 1.96117 A3 1.99420 -0.00003 -0.00060 -0.00031 -0.00090 1.99329 A4 2.14174 -0.00032 -0.00238 0.00037 -0.00201 2.13973 A5 2.15267 -0.00019 -0.00253 0.00002 -0.00251 2.15015 A6 2.14174 -0.00032 -0.00238 0.00037 -0.00201 2.13973 A7 1.98926 0.00030 0.00287 0.00050 0.00336 1.99263 A8 1.99420 -0.00003 -0.00060 -0.00031 -0.00090 1.99329 A9 2.15267 -0.00019 -0.00253 0.00002 -0.00251 2.15015 A10 1.95868 0.00015 0.00305 -0.00056 0.00249 1.96117 A11 1.92090 -0.00017 -0.00204 0.00050 -0.00153 1.91936 A12 1.93578 0.00009 0.00086 -0.00006 0.00079 1.93657 A13 1.94933 0.00005 0.00112 -0.00049 0.00063 1.94996 A14 1.88563 -0.00001 -0.00031 -0.00022 -0.00053 1.88511 A15 1.88730 0.00003 0.00007 -0.00022 -0.00015 1.88714 A16 1.88291 0.00000 0.00029 0.00049 0.00077 1.88368 A17 2.08925 0.00042 -0.00093 0.00161 0.00068 2.08993 A18 2.06393 0.00019 0.00099 0.00069 0.00168 2.06561 A19 2.06393 0.00019 0.00099 0.00069 0.00168 2.06561 A20 2.08925 0.00042 -0.00093 0.00161 0.00068 2.08993 A21 1.94683 -0.00058 0.00019 -0.00264 -0.00246 1.94437 A22 1.93578 0.00009 0.00086 -0.00006 0.00079 1.93657 A23 1.94933 0.00005 0.00112 -0.00049 0.00063 1.94996 A24 1.92090 -0.00017 -0.00204 0.00050 -0.00153 1.91936 A25 1.88291 0.00000 0.00029 0.00049 0.00077 1.88368 A26 1.88563 -0.00001 -0.00031 -0.00022 -0.00053 1.88511 A27 1.88730 0.00003 0.00007 -0.00022 -0.00015 1.88714 D1 0.16920 -0.00012 -0.00444 0.00083 -0.00362 0.16559 D2 2.70155 -0.00019 -0.00468 0.00170 -0.00299 2.69856 D3 -2.36315 -0.00005 -0.00421 -0.00004 -0.00424 -2.36739 D4 0.16920 -0.00012 -0.00444 0.00083 -0.00362 0.16559 D5 -2.55714 0.00022 0.00326 0.00094 0.00421 -2.55293 D6 -0.08108 0.00005 0.00374 -0.00058 0.00316 -0.07792 D7 -0.05897 0.00012 0.00316 -0.00055 0.00261 -0.05637 D8 2.41708 -0.00005 0.00364 -0.00208 0.00156 2.41864 D9 1.07538 -0.00012 -0.00178 -0.00824 -0.01002 1.06536 D10 -3.10678 -0.00001 -0.00008 -0.00799 -0.00806 -3.11484 D11 -1.01029 -0.00006 -0.00063 -0.00825 -0.00888 -1.01917 D12 -2.67700 -0.00008 -0.00094 -0.00712 -0.00806 -2.68506 D13 -0.57597 0.00002 0.00077 -0.00686 -0.00610 -0.58208 D14 1.52051 -0.00002 0.00022 -0.00712 -0.00691 1.51360 D15 -1.41121 -0.00006 -0.00284 -0.00664 -0.00948 -1.42069 D16 0.68982 0.00004 -0.00114 -0.00639 -0.00753 0.68229 D17 2.78631 -0.00000 -0.00169 -0.00665 -0.00834 2.77797 D18 1.52051 -0.00002 0.00022 -0.00712 -0.00691 1.51360 D19 -2.67700 -0.00008 -0.00094 -0.00712 -0.00806 -2.68506 D20 -0.57597 0.00002 0.00077 -0.00686 -0.00610 -0.58208 D21 -1.01029 -0.00006 -0.00063 -0.00825 -0.00888 -1.01917 D22 1.07538 -0.00012 -0.00178 -0.00824 -0.01002 1.06536 D23 -3.10678 -0.00001 -0.00008 -0.00799 -0.00806 -3.11484 D24 2.78631 -0.00000 -0.00169 -0.00665 -0.00834 2.77797 D25 -1.41121 -0.00006 -0.00284 -0.00664 -0.00948 -1.42069 D26 0.68982 0.00004 -0.00114 -0.00639 -0.00753 0.68229 D27 2.41708 -0.00005 0.00364 -0.00208 0.00156 2.41864 D28 -0.05897 0.00012 0.00316 -0.00055 0.00261 -0.05637 D29 -0.08108 0.00005 0.00374 -0.00058 0.00316 -0.07792 D30 -2.55714 0.00022 0.00326 0.00094 0.00421 -2.55293 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.015907 0.001800 NO RMS Displacement 0.005194 0.001200 NO Predicted change in Energy=-1.097118D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017661 -0.089996 -0.016746 2 1 0 -0.008412 0.039626 1.065108 3 6 0 1.366380 -0.051678 -0.663321 4 6 0 2.644801 -0.061082 0.146100 5 1 0 2.942764 -1.093264 0.363346 6 1 0 3.461489 0.418380 -0.405449 7 1 0 2.525816 0.465868 1.096744 8 1 0 1.432174 -0.589430 -1.608726 9 6 0 0.451572 1.140806 -0.745121 10 17 0 -0.259435 1.557786 -2.330841 11 17 0 0.816573 2.605600 0.211469 12 6 0 -1.130736 -0.979841 -0.525523 13 1 0 -2.112325 -0.562478 -0.273809 14 1 0 -1.085904 -1.103502 -1.610998 15 1 0 -1.056455 -1.972128 -0.065931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089632 0.000000 3 C 1.528102 2.210397 0.000000 4 C 2.667595 2.809672 1.513147 0.000000 5 H 3.148830 3.238108 2.150333 1.096073 0.000000 6 H 3.537517 3.787639 2.162623 1.095933 1.773468 7 H 2.831629 2.570018 2.170248 1.093415 1.772741 8 H 2.210397 3.101675 1.089632 2.197506 2.534719 9 C 1.505185 2.168205 1.505185 2.655007 3.525025 10 Cl 2.851083 3.728310 2.830949 4.146150 4.953866 11 Cl 2.830949 2.827282 2.851083 3.233866 4.269116 12 C 1.513147 2.197506 2.667595 3.943333 4.170894 13 H 2.162623 2.565478 3.537517 4.801872 5.122658 14 H 2.170248 3.103108 2.831629 4.253492 4.486458 15 H 2.150333 2.534719 3.148830 4.170894 4.117091 6 7 8 9 10 6 H 0.000000 7 H 1.770402 0.000000 8 H 2.565478 3.103108 0.000000 9 C 3.113981 2.854907 2.168205 0.000000 10 Cl 4.341734 4.549532 2.827282 1.787152 0.000000 11 Cl 3.487134 2.878137 3.728310 1.787152 2.952804 12 C 4.801872 4.253492 2.809672 2.655007 3.233866 13 H 5.660991 4.944518 3.787639 3.113981 3.487134 14 H 4.944518 4.779049 2.570018 2.854907 2.878137 15 H 5.122658 4.486458 3.238108 3.525025 4.269116 11 12 13 14 15 11 Cl 0.000000 12 C 4.146150 0.000000 13 H 4.341734 1.095933 0.000000 14 H 4.549532 1.093415 1.770402 0.000000 15 H 4.953866 1.096073 1.773468 1.772741 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.764051 -1.058876 2 1 0 -0.969825 1.210180 -1.277290 3 6 0 0.000000 -0.764051 -1.058876 4 6 0 -1.180467 -1.579229 -1.540118 5 1 0 -1.113650 -1.731298 -2.623532 6 1 0 -1.198318 -2.564320 -1.060173 7 1 0 -2.130296 -1.082436 -1.324293 8 1 0 0.969825 -1.210180 -1.277290 9 6 0 0.000000 0.000000 0.237970 10 17 0 1.475927 -0.037433 1.245020 11 17 0 -1.475927 0.037433 1.245020 12 6 0 1.180467 1.579229 -1.540118 13 1 0 1.198318 2.564320 -1.060173 14 1 0 2.130296 1.082436 -1.324293 15 1 0 1.113650 1.731298 -2.623532 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7403911 1.6800907 1.1512434 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.1686932470 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.716529 0.000000 -0.000000 -0.697557 Ang= -88.46 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71219509 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000451479 0.000159210 0.000188824 2 1 -0.000115780 -0.000031257 -0.000009855 3 6 -0.000455673 -0.000136398 -0.000196450 4 6 0.000017114 0.000083299 0.000091201 5 1 -0.000001116 -0.000026066 0.000028521 6 1 -0.000005910 -0.000050037 -0.000014528 7 1 -0.000006522 0.000006331 -0.000023666 8 1 0.000117923 0.000019606 0.000013750 9 6 0.000009316 -0.000050666 0.000016939 10 17 0.000080604 0.000116506 0.000193438 11 17 -0.000092486 -0.000051887 -0.000215042 12 6 -0.000033056 0.000003401 -0.000120187 13 1 0.000020064 -0.000026942 0.000040264 14 1 0.000001564 0.000020629 0.000014653 15 1 0.000012479 -0.000035730 -0.000007861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000455673 RMS 0.000126264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294018 RMS 0.000073664 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -1.49D-05 DEPred=-1.10D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-02 DXNew= 2.4000D+00 1.1392D-01 Trust test= 1.36D+00 RLast= 3.80D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00327 0.00416 0.01762 0.01768 0.02558 Eigenvalues --- 0.03533 0.04113 0.04287 0.05478 0.05492 Eigenvalues --- 0.05658 0.05661 0.08897 0.09469 0.12756 Eigenvalues --- 0.14714 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16050 0.17398 0.23571 0.23707 Eigenvalues --- 0.25468 0.26884 0.29751 0.29847 0.32057 Eigenvalues --- 0.32164 0.32166 0.32175 0.32175 0.32210 Eigenvalues --- 0.34316 0.34320 0.35499 9.69543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-5.12575229D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11850 -1.38330 0.26479 Iteration 1 RMS(Cart)= 0.00531700 RMS(Int)= 0.00002339 Iteration 2 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 5.57D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05911 -0.00001 -0.00013 0.00006 -0.00007 2.05904 R2 2.88770 -0.00029 -0.00188 0.00031 -0.00158 2.88612 R3 2.84439 0.00002 0.00042 -0.00025 0.00017 2.84456 R4 2.85943 0.00005 0.00032 0.00005 0.00037 2.85980 R5 2.85943 0.00005 0.00032 0.00005 0.00037 2.85980 R6 2.05911 -0.00001 -0.00013 0.00006 -0.00007 2.05904 R7 2.84439 0.00002 0.00042 -0.00025 0.00017 2.84456 R8 2.07128 0.00003 0.00044 -0.00026 0.00018 2.07146 R9 2.07101 -0.00002 -0.00011 0.00000 -0.00011 2.07091 R10 2.06626 -0.00002 -0.00011 0.00000 -0.00011 2.06615 R11 3.37723 -0.00018 -0.00075 0.00016 -0.00059 3.37664 R12 3.37723 -0.00018 -0.00075 0.00016 -0.00059 3.37664 R13 2.07101 -0.00002 -0.00011 0.00000 -0.00011 2.07091 R14 2.06626 -0.00002 -0.00011 0.00000 -0.00011 2.06615 R15 2.07128 0.00003 0.00044 -0.00026 0.00018 2.07146 A1 1.99263 0.00012 0.00246 -0.00077 0.00170 1.99432 A2 1.96117 0.00005 0.00140 -0.00016 0.00125 1.96242 A3 1.99329 -0.00001 -0.00074 0.00022 -0.00051 1.99278 A4 2.13973 -0.00013 -0.00117 -0.00018 -0.00135 2.13838 A5 2.15015 -0.00006 -0.00167 0.00081 -0.00086 2.14930 A6 2.13973 -0.00013 -0.00117 -0.00018 -0.00135 2.13838 A7 1.99263 0.00012 0.00246 -0.00077 0.00170 1.99432 A8 1.99329 -0.00001 -0.00074 0.00022 -0.00051 1.99278 A9 2.15015 -0.00006 -0.00167 0.00081 -0.00086 2.14930 A10 1.96117 0.00005 0.00140 -0.00016 0.00125 1.96242 A11 1.91936 0.00001 -0.00079 0.00078 -0.00001 1.91935 A12 1.93657 -0.00001 0.00050 -0.00053 -0.00004 1.93653 A13 1.94996 -0.00001 0.00020 -0.00029 -0.00010 1.94986 A14 1.88511 -0.00001 -0.00045 0.00026 -0.00019 1.88492 A15 1.88714 0.00000 -0.00020 0.00015 -0.00005 1.88709 A16 1.88368 0.00002 0.00074 -0.00035 0.00038 1.88407 A17 2.08993 0.00018 0.00119 -0.00023 0.00096 2.09089 A18 2.06561 0.00006 0.00142 -0.00054 0.00088 2.06649 A19 2.06561 0.00006 0.00142 -0.00054 0.00088 2.06649 A20 2.08993 0.00018 0.00119 -0.00023 0.00096 2.09089 A21 1.94437 -0.00024 -0.00283 0.00086 -0.00197 1.94240 A22 1.93657 -0.00001 0.00050 -0.00053 -0.00004 1.93653 A23 1.94996 -0.00001 0.00020 -0.00029 -0.00010 1.94986 A24 1.91936 0.00001 -0.00079 0.00078 -0.00001 1.91935 A25 1.88368 0.00002 0.00074 -0.00035 0.00038 1.88407 A26 1.88511 -0.00001 -0.00045 0.00026 -0.00019 1.88492 A27 1.88714 0.00000 -0.00020 0.00015 -0.00005 1.88709 D1 0.16559 -0.00002 -0.00203 0.00086 -0.00117 0.16442 D2 2.69856 -0.00005 -0.00122 -0.00032 -0.00154 2.69702 D3 -2.36739 0.00001 -0.00284 0.00205 -0.00079 -2.36818 D4 0.16559 -0.00002 -0.00203 0.00086 -0.00117 0.16442 D5 -2.55293 0.00007 0.00323 -0.00134 0.00189 -2.55105 D6 -0.07792 -0.00001 0.00184 -0.00088 0.00095 -0.07697 D7 -0.05637 0.00005 0.00148 0.00011 0.00159 -0.05478 D8 2.41864 -0.00003 0.00010 0.00056 0.00066 2.41930 D9 1.06536 -0.00003 -0.01040 0.00103 -0.00937 1.05599 D10 -3.11484 -0.00002 -0.00898 0.00002 -0.00897 -3.12381 D11 -1.01917 -0.00002 -0.00964 0.00054 -0.00910 -1.02827 D12 -2.68506 -0.00002 -0.00859 -0.00046 -0.00905 -2.69411 D13 -0.58208 -0.00001 -0.00717 -0.00148 -0.00865 -0.59072 D14 1.51360 -0.00001 -0.00783 -0.00096 -0.00878 1.50481 D15 -1.42069 -0.00003 -0.00932 -0.00032 -0.00964 -1.43033 D16 0.68229 -0.00002 -0.00790 -0.00133 -0.00924 0.67306 D17 2.77797 -0.00002 -0.00856 -0.00081 -0.00937 2.76859 D18 1.51360 -0.00001 -0.00783 -0.00096 -0.00878 1.50481 D19 -2.68506 -0.00002 -0.00859 -0.00046 -0.00905 -2.69411 D20 -0.58208 -0.00001 -0.00717 -0.00148 -0.00865 -0.59072 D21 -1.01917 -0.00002 -0.00964 0.00054 -0.00910 -1.02827 D22 1.06536 -0.00003 -0.01040 0.00103 -0.00937 1.05599 D23 -3.11484 -0.00002 -0.00898 0.00002 -0.00897 -3.12381 D24 2.77797 -0.00002 -0.00856 -0.00081 -0.00937 2.76859 D25 -1.42069 -0.00003 -0.00932 -0.00032 -0.00964 -1.43033 D26 0.68229 -0.00002 -0.00790 -0.00133 -0.00924 0.67306 D27 2.41864 -0.00003 0.00010 0.00056 0.00066 2.41930 D28 -0.05637 0.00005 0.00148 0.00011 0.00159 -0.05478 D29 -0.07792 -0.00001 0.00184 -0.00088 0.00095 -0.07697 D30 -2.55293 0.00007 0.00323 -0.00134 0.00189 -2.55105 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.017065 0.001800 NO RMS Displacement 0.005317 0.001200 NO Predicted change in Energy=-2.309097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017049 -0.089875 -0.016415 2 1 0 -0.008804 0.038969 1.065505 3 6 0 1.365801 -0.051978 -0.663593 4 6 0 2.643846 -0.061137 0.146793 5 1 0 2.936729 -1.093087 0.372376 6 1 0 3.463157 0.409772 -0.408110 7 1 0 2.526695 0.473740 1.093163 8 1 0 1.432797 -0.590025 -1.608705 9 6 0 0.451528 1.141046 -0.745201 10 17 0 -0.260107 1.559630 -2.329864 11 17 0 0.816718 2.606621 0.209533 12 6 0 -1.129745 -0.979979 -0.526152 13 1 0 -2.111417 -0.567880 -0.266464 14 1 0 -1.089642 -1.095822 -1.612617 15 1 0 -1.049864 -1.975330 -0.073950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089596 0.000000 3 C 1.527269 2.210789 0.000000 4 C 2.666050 2.809022 1.513343 0.000000 5 H 3.143628 3.230812 2.150571 1.096171 0.000000 6 H 3.537642 3.789927 2.162727 1.095876 1.773378 7 H 2.831865 2.572653 2.170310 1.093359 1.772741 8 H 2.210789 3.102457 1.089596 2.197302 2.537629 9 C 1.505278 2.169132 1.505278 2.654648 3.523713 10 Cl 2.851664 3.728819 2.831486 4.146523 4.955680 11 Cl 2.831486 2.829666 2.851664 3.234078 4.267178 12 C 1.513343 2.197302 2.666050 3.941714 4.166096 13 H 2.162727 2.561911 3.537642 4.800009 5.115441 14 H 2.170310 3.102950 2.831865 4.255001 4.489083 15 H 2.150571 2.537629 3.143628 4.166096 4.107369 6 7 8 9 10 6 H 0.000000 7 H 1.770558 0.000000 8 H 2.561911 3.102950 0.000000 9 C 3.117419 2.851525 2.169132 0.000000 10 Cl 4.344883 4.545606 2.829666 1.786839 0.000000 11 Cl 3.494462 2.872978 3.728819 1.786839 2.950302 12 C 4.800009 4.255001 2.809022 2.654648 3.234078 13 H 5.661426 4.944253 3.789927 3.117419 3.494462 14 H 4.944253 4.781492 2.572653 2.851525 2.872978 15 H 5.115441 4.489083 3.230812 3.523713 4.267178 11 12 13 14 15 11 Cl 0.000000 12 C 4.146523 0.000000 13 H 4.344883 1.095876 0.000000 14 H 4.545606 1.093359 1.770558 0.000000 15 H 4.955680 1.096171 1.773378 1.772741 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763634 -1.059643 2 1 0 -0.968886 1.211434 -1.278632 3 6 0 -0.000000 -0.763634 -1.059643 4 6 0 -1.181828 -1.577200 -1.540893 5 1 0 -1.120322 -1.721191 -2.625823 6 1 0 -1.195529 -2.565862 -1.068342 7 1 0 -2.131188 -1.083376 -1.316642 8 1 0 0.968886 -1.211434 -1.278632 9 6 0 -0.000000 0.000000 0.237555 10 17 0 1.474673 -0.037543 1.245882 11 17 0 -1.474673 0.037543 1.245882 12 6 0 1.181828 1.577200 -1.540893 13 1 0 1.195529 2.565862 -1.068342 14 1 0 2.131188 1.083376 -1.316642 15 1 0 1.120322 1.721191 -2.625823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7399371 1.6821806 1.1510196 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2185088537 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.79D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000273 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71219846 A.U. after 8 cycles NFock= 8 Conv=0.38D-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 -0.000047875 0.000018992 -0.000007323 2 1 0.000004799 0.000011622 -0.000000110 3 6 0.000038166 0.000033807 -0.000010330 4 6 0.000011537 -0.000034048 0.000002810 5 1 -0.000012803 0.000010915 0.000002285 6 1 0.000011472 0.000002553 0.000000457 7 1 0.000000055 0.000014505 -0.000005898 8 1 -0.000008258 0.000007192 -0.000006180 9 6 -0.000003026 0.000016455 -0.000005501 10 17 0.000013715 -0.000037522 0.000007642 11 17 -0.000000040 -0.000036848 0.000017222 12 6 0.000000375 -0.000030738 0.000018850 13 1 -0.000011565 -0.000002045 -0.000000627 14 1 -0.000005341 0.000014243 -0.000003714 15 1 0.000008788 0.000010917 -0.000009584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047875 RMS 0.000017187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049928 RMS 0.000013679 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -3.37D-06 DEPred=-2.31D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 2.4000D+00 1.1804D-01 Trust test= 1.46D+00 RLast= 3.93D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00225 0.00416 0.01771 0.01780 0.02567 Eigenvalues --- 0.03754 0.04114 0.04283 0.05492 0.05554 Eigenvalues --- 0.05662 0.05681 0.08903 0.09609 0.13105 Eigenvalues --- 0.14717 0.15959 0.16000 0.16000 0.16000 Eigenvalues --- 0.16016 0.16099 0.17433 0.23566 0.24530 Eigenvalues --- 0.25462 0.27769 0.29751 0.29752 0.31784 Eigenvalues --- 0.32164 0.32166 0.32175 0.32187 0.32216 Eigenvalues --- 0.33188 0.34320 0.34343 9.69543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-2.22436991D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28069 -0.33314 0.03886 0.01359 Iteration 1 RMS(Cart)= 0.00119607 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 1.82D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00000 -0.00000 0.00000 -0.00000 2.05904 R2 2.88612 0.00005 -0.00043 0.00050 0.00008 2.88619 R3 2.84456 -0.00003 -0.00012 0.00008 -0.00004 2.84453 R4 2.85980 0.00001 0.00007 -0.00002 0.00005 2.85986 R5 2.85980 0.00001 0.00007 -0.00002 0.00005 2.85986 R6 2.05904 0.00000 -0.00000 0.00000 -0.00000 2.05904 R7 2.84456 -0.00003 -0.00012 0.00008 -0.00004 2.84453 R8 2.07146 -0.00001 0.00002 -0.00006 -0.00003 2.07143 R9 2.07091 0.00001 -0.00003 0.00006 0.00003 2.07094 R10 2.06615 0.00000 -0.00002 0.00002 0.00000 2.06615 R11 3.37664 -0.00002 -0.00043 0.00028 -0.00014 3.37649 R12 3.37664 -0.00002 -0.00043 0.00028 -0.00014 3.37649 R13 2.07091 0.00001 -0.00003 0.00006 0.00003 2.07094 R14 2.06615 0.00000 -0.00002 0.00002 0.00000 2.06615 R15 2.07146 -0.00001 0.00002 -0.00006 -0.00003 2.07143 A1 1.99432 -0.00000 0.00023 -0.00019 0.00005 1.99437 A2 1.96242 -0.00000 0.00015 -0.00014 0.00001 1.96243 A3 1.99278 -0.00000 -0.00008 0.00007 -0.00001 1.99277 A4 2.13838 0.00001 -0.00022 0.00017 -0.00005 2.13833 A5 2.14930 0.00001 -0.00005 0.00008 0.00003 2.14933 A6 2.13838 0.00001 -0.00022 0.00017 -0.00005 2.13833 A7 1.99432 -0.00000 0.00023 -0.00019 0.00005 1.99437 A8 1.99278 -0.00000 -0.00008 0.00007 -0.00001 1.99277 A9 2.14930 0.00001 -0.00005 0.00008 0.00003 2.14933 A10 1.96242 -0.00000 0.00015 -0.00014 0.00001 1.96243 A11 1.91935 -0.00001 0.00012 -0.00017 -0.00005 1.91931 A12 1.93653 0.00001 -0.00007 0.00016 0.00009 1.93662 A13 1.94986 -0.00001 -0.00009 0.00002 -0.00007 1.94979 A14 1.88492 0.00000 -0.00002 0.00005 0.00004 1.88495 A15 1.88709 0.00001 -0.00001 0.00005 0.00004 1.88713 A16 1.88407 -0.00001 0.00006 -0.00011 -0.00004 1.88402 A17 2.09089 -0.00002 0.00025 -0.00023 0.00002 2.09091 A18 2.06649 -0.00003 0.00014 -0.00030 -0.00016 2.06633 A19 2.06649 -0.00003 0.00014 -0.00030 -0.00016 2.06633 A20 2.09089 -0.00002 0.00025 -0.00023 0.00002 2.09091 A21 1.94240 0.00005 -0.00043 0.00058 0.00015 1.94256 A22 1.93653 0.00001 -0.00007 0.00016 0.00009 1.93662 A23 1.94986 -0.00001 -0.00009 0.00002 -0.00007 1.94979 A24 1.91935 -0.00001 0.00012 -0.00017 -0.00005 1.91931 A25 1.88407 -0.00001 0.00006 -0.00011 -0.00004 1.88402 A26 1.88492 0.00000 -0.00002 0.00005 0.00004 1.88495 A27 1.88709 0.00001 -0.00001 0.00005 0.00004 1.88713 D1 0.16442 0.00001 -0.00003 0.00010 0.00006 0.16448 D2 2.69702 0.00001 -0.00017 0.00021 0.00004 2.69706 D3 -2.36818 0.00000 0.00010 -0.00001 0.00009 -2.36810 D4 0.16442 0.00001 -0.00003 0.00010 0.00006 0.16448 D5 -2.55105 -0.00002 0.00023 -0.00038 -0.00015 -2.55119 D6 -0.07697 -0.00000 0.00002 -0.00008 -0.00007 -0.07703 D7 -0.05478 -0.00001 0.00024 -0.00034 -0.00011 -0.05488 D8 2.41930 0.00001 0.00002 -0.00004 -0.00003 2.41928 D9 1.05599 -0.00000 -0.00206 -0.00005 -0.00211 1.05388 D10 -3.12381 -0.00001 -0.00209 -0.00006 -0.00215 -3.12596 D11 -1.02827 -0.00001 -0.00207 -0.00010 -0.00218 -1.03045 D12 -2.69411 0.00000 -0.00210 -0.00002 -0.00212 -2.69622 D13 -0.59072 -0.00000 -0.00213 -0.00003 -0.00216 -0.59288 D14 1.50481 -0.00000 -0.00211 -0.00008 -0.00219 1.50263 D15 -1.43033 -0.00001 -0.00214 -0.00001 -0.00216 -1.43248 D16 0.67306 -0.00001 -0.00217 -0.00003 -0.00220 0.67086 D17 2.76859 -0.00001 -0.00215 -0.00007 -0.00223 2.76637 D18 1.50481 -0.00000 -0.00211 -0.00008 -0.00219 1.50263 D19 -2.69411 0.00000 -0.00210 -0.00002 -0.00212 -2.69622 D20 -0.59072 -0.00000 -0.00213 -0.00003 -0.00216 -0.59288 D21 -1.02827 -0.00001 -0.00207 -0.00010 -0.00218 -1.03045 D22 1.05599 -0.00000 -0.00206 -0.00005 -0.00211 1.05388 D23 -3.12381 -0.00001 -0.00209 -0.00006 -0.00215 -3.12596 D24 2.76859 -0.00001 -0.00215 -0.00007 -0.00223 2.76637 D25 -1.43033 -0.00001 -0.00214 -0.00001 -0.00216 -1.43248 D26 0.67306 -0.00001 -0.00217 -0.00003 -0.00220 0.67086 D27 2.41930 0.00001 0.00002 -0.00004 -0.00003 2.41928 D28 -0.05478 -0.00001 0.00024 -0.00034 -0.00011 -0.05488 D29 -0.07697 -0.00000 0.00002 -0.00008 -0.00007 -0.07703 D30 -2.55105 -0.00002 0.00023 -0.00038 -0.00015 -2.55119 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003666 0.001800 NO RMS Displacement 0.001196 0.001200 YES Predicted change in Energy=-1.085223D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017087 -0.089817 -0.016445 2 1 0 -0.008919 0.039038 1.065474 3 6 0 1.365814 -0.051905 -0.663607 4 6 0 2.643825 -0.061115 0.146886 5 1 0 2.935428 -1.093003 0.374316 6 1 0 3.463780 0.407878 -0.408721 7 1 0 2.527171 0.475598 1.092279 8 1 0 1.432879 -0.589919 -1.608732 9 6 0 0.451522 1.141081 -0.745213 10 17 0 -0.259797 1.559524 -2.329969 11 17 0 0.816449 2.606504 0.209713 12 6 0 -1.129722 -0.980010 -0.526242 13 1 0 -2.111460 -0.569135 -0.264800 14 1 0 -1.090782 -1.094074 -1.612938 15 1 0 -1.048459 -1.975981 -0.075700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089596 0.000000 3 C 1.527308 2.210856 0.000000 4 C 2.666074 2.809072 1.513372 0.000000 5 H 3.142677 3.229303 2.150548 1.096152 0.000000 6 H 3.538080 3.790637 2.162829 1.095892 1.773399 7 H 2.832351 2.573530 2.170287 1.093360 1.772753 8 H 2.210856 3.102539 1.089596 2.197321 2.538351 9 C 1.505259 2.169122 1.505259 2.654676 3.523388 10 Cl 2.851601 3.728787 2.831267 4.146359 4.955655 11 Cl 2.831267 2.829389 2.851601 3.234105 4.266558 12 C 1.513372 2.197321 2.666074 3.941716 4.165239 13 H 2.162829 2.561286 3.538080 4.800032 5.114097 14 H 2.170287 3.102944 2.832351 4.255734 4.489938 15 H 2.150548 2.538351 3.142677 4.165239 4.105304 6 7 8 9 10 6 H 0.000000 7 H 1.770543 0.000000 8 H 2.561286 3.102944 0.000000 9 C 3.118415 2.850888 2.169122 0.000000 10 Cl 4.345400 4.544652 2.829389 1.786763 0.000000 11 Cl 3.496394 2.871629 3.728787 1.786763 2.950332 12 C 4.800032 4.255734 2.809072 2.654676 3.234105 13 H 5.662029 4.944697 3.790637 3.118415 3.496394 14 H 4.944697 4.782432 2.573530 2.850888 2.871629 15 H 5.114097 4.489938 3.229303 3.523388 4.266558 11 12 13 14 15 11 Cl 0.000000 12 C 4.146359 0.000000 13 H 4.345400 1.095892 0.000000 14 H 4.544652 1.093360 1.770543 0.000000 15 H 4.955655 1.096152 1.773399 1.772753 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763654 -1.059531 2 1 0 -0.968869 1.211499 -1.278497 3 6 0 -0.000000 -0.763654 -1.059531 4 6 0 -1.181868 -1.577171 -1.540856 5 1 0 -1.121454 -1.719221 -2.626085 6 1 0 -1.194514 -2.566667 -1.069986 7 1 0 -2.131255 -1.084281 -1.314671 8 1 0 0.968869 -1.211499 -1.278497 9 6 0 -0.000000 -0.000000 0.237634 10 17 0 1.474681 -0.037829 1.245804 11 17 0 -1.474681 0.037829 1.245804 12 6 0 1.181868 1.577171 -1.540856 13 1 0 1.194514 2.566667 -1.069986 14 1 0 2.131255 1.084281 -1.314671 15 1 0 1.121454 1.719221 -2.626085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7399508 1.6821604 1.1511235 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2258675720 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000039 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71219862 A.U. after 7 cycles NFock= 7 Conv=0.12D-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 -0.000057995 -0.000002238 -0.000024841 2 1 0.000011430 0.000008774 -0.000001119 3 6 0.000052624 0.000031447 0.000015075 4 6 -0.000005260 -0.000024717 -0.000001196 5 1 0.000000029 0.000000585 0.000003724 6 1 -0.000004261 -0.000000786 -0.000000656 7 1 0.000001066 0.000004639 -0.000002106 8 1 -0.000013692 0.000003528 -0.000002994 9 6 -0.000000367 0.000001995 -0.000000667 10 17 -0.000002588 -0.000011209 -0.000013354 11 17 0.000004600 0.000000265 0.000017013 12 6 0.000012756 -0.000016048 0.000014825 13 1 0.000004191 0.000001165 0.000000529 14 1 -0.000002718 0.000004347 -0.000000898 15 1 0.000000185 -0.000001747 -0.000003336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057995 RMS 0.000015214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021072 RMS 0.000006632 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -1.65D-07 DEPred=-1.09D-07 R= 1.52D+00 Trust test= 1.52D+00 RLast= 9.20D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00149 0.00416 0.01771 0.01796 0.02673 Eigenvalues --- 0.03516 0.04114 0.04283 0.05483 0.05492 Eigenvalues --- 0.05662 0.05683 0.08904 0.09410 0.12578 Eigenvalues --- 0.14717 0.15907 0.16000 0.16000 0.16000 Eigenvalues --- 0.16014 0.16348 0.17635 0.23566 0.24106 Eigenvalues --- 0.25462 0.27365 0.29628 0.29751 0.31385 Eigenvalues --- 0.32164 0.32166 0.32175 0.32184 0.32374 Eigenvalues --- 0.32657 0.34320 0.34344 9.69543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-9.00731293D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42874 -0.21256 -0.42104 0.24505 -0.04020 Iteration 1 RMS(Cart)= 0.00072552 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.30D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00000 0.00001 -0.00001 0.00000 2.05904 R2 2.88619 0.00002 0.00001 0.00007 0.00009 2.88628 R3 2.84453 -0.00000 -0.00010 0.00008 -0.00002 2.84450 R4 2.85986 -0.00001 0.00004 -0.00006 -0.00002 2.85984 R5 2.85986 -0.00001 0.00004 -0.00006 -0.00002 2.85984 R6 2.05904 0.00000 0.00001 -0.00001 0.00000 2.05904 R7 2.84453 -0.00000 -0.00010 0.00008 -0.00002 2.84450 R8 2.07143 0.00000 -0.00006 0.00005 -0.00001 2.07142 R9 2.07094 -0.00000 0.00001 -0.00001 -0.00000 2.07093 R10 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R11 3.37649 0.00001 -0.00015 0.00013 -0.00002 3.37648 R12 3.37649 0.00001 -0.00015 0.00013 -0.00002 3.37648 R13 2.07094 -0.00000 0.00001 -0.00001 -0.00000 2.07093 R14 2.06615 -0.00000 -0.00000 0.00000 0.00000 2.06615 R15 2.07143 0.00000 -0.00006 0.00005 -0.00001 2.07142 A1 1.99437 -0.00001 -0.00011 -0.00003 -0.00014 1.99423 A2 1.96243 -0.00001 -0.00003 -0.00008 -0.00011 1.96232 A3 1.99277 0.00000 0.00003 0.00000 0.00003 1.99280 A4 2.13833 0.00001 -0.00006 0.00002 -0.00004 2.13829 A5 2.14933 0.00001 0.00017 0.00008 0.00025 2.14958 A6 2.13833 0.00001 -0.00006 0.00002 -0.00004 2.13829 A7 1.99437 -0.00001 -0.00011 -0.00003 -0.00014 1.99423 A8 1.99277 0.00000 0.00003 0.00000 0.00003 1.99280 A9 2.14933 0.00001 0.00017 0.00008 0.00025 2.14958 A10 1.96243 -0.00001 -0.00003 -0.00008 -0.00011 1.96232 A11 1.91931 0.00000 0.00015 -0.00011 0.00004 1.91935 A12 1.93662 -0.00001 -0.00007 0.00003 -0.00004 1.93658 A13 1.94979 0.00000 -0.00010 0.00007 -0.00003 1.94977 A14 1.88495 0.00000 0.00006 -0.00003 0.00003 1.88498 A15 1.88713 -0.00000 0.00004 -0.00001 0.00004 1.88717 A16 1.88402 0.00000 -0.00008 0.00004 -0.00004 1.88399 A17 2.09091 -0.00001 0.00001 -0.00002 -0.00000 2.09091 A18 2.06633 -0.00001 -0.00015 0.00003 -0.00013 2.06620 A19 2.06633 -0.00001 -0.00015 0.00003 -0.00013 2.06620 A20 2.09091 -0.00001 0.00001 -0.00002 -0.00000 2.09091 A21 1.94256 0.00002 0.00016 -0.00001 0.00015 1.94271 A22 1.93662 -0.00001 -0.00007 0.00003 -0.00004 1.93658 A23 1.94979 0.00000 -0.00010 0.00007 -0.00003 1.94977 A24 1.91931 0.00000 0.00015 -0.00011 0.00004 1.91935 A25 1.88402 0.00000 -0.00008 0.00004 -0.00004 1.88399 A26 1.88495 0.00000 0.00006 -0.00003 0.00003 1.88498 A27 1.88713 -0.00000 0.00004 -0.00001 0.00004 1.88717 D1 0.16448 0.00001 0.00021 0.00018 0.00039 0.16487 D2 2.69706 0.00001 -0.00003 0.00017 0.00014 2.69720 D3 -2.36810 0.00001 0.00044 0.00019 0.00064 -2.36746 D4 0.16448 0.00001 0.00021 0.00018 0.00039 0.16487 D5 -2.55119 -0.00001 -0.00029 0.00004 -0.00025 -2.55144 D6 -0.07703 -0.00000 -0.00021 0.00003 -0.00018 -0.07721 D7 -0.05488 -0.00000 -0.00002 0.00004 0.00002 -0.05486 D8 2.41928 0.00000 0.00006 0.00004 0.00010 2.41937 D9 1.05388 0.00000 -0.00100 -0.00007 -0.00107 1.05281 D10 -3.12596 -0.00000 -0.00121 0.00005 -0.00117 -3.12713 D11 -1.03045 0.00000 -0.00113 0.00001 -0.00111 -1.03156 D12 -2.69622 -0.00000 -0.00128 -0.00010 -0.00137 -2.69760 D13 -0.59288 -0.00001 -0.00149 0.00003 -0.00147 -0.59435 D14 1.50263 -0.00000 -0.00140 -0.00001 -0.00141 1.50122 D15 -1.43248 -0.00000 -0.00126 -0.00005 -0.00131 -1.43379 D16 0.67086 -0.00000 -0.00148 0.00008 -0.00140 0.66946 D17 2.76637 -0.00000 -0.00139 0.00004 -0.00135 2.76502 D18 1.50263 -0.00000 -0.00140 -0.00001 -0.00141 1.50122 D19 -2.69622 -0.00000 -0.00128 -0.00010 -0.00137 -2.69760 D20 -0.59288 -0.00001 -0.00149 0.00003 -0.00147 -0.59435 D21 -1.03045 0.00000 -0.00113 0.00001 -0.00111 -1.03156 D22 1.05388 0.00000 -0.00100 -0.00007 -0.00107 1.05281 D23 -3.12596 -0.00000 -0.00121 0.00005 -0.00117 -3.12713 D24 2.76637 -0.00000 -0.00139 0.00004 -0.00135 2.76502 D25 -1.43248 -0.00000 -0.00126 -0.00005 -0.00131 -1.43379 D26 0.67086 -0.00000 -0.00148 0.00008 -0.00140 0.66946 D27 2.41928 0.00000 0.00006 0.00004 0.00010 2.41937 D28 -0.05488 -0.00000 -0.00002 0.00004 0.00002 -0.05486 D29 -0.07703 -0.00000 -0.00021 0.00003 -0.00018 -0.07721 D30 -2.55119 -0.00001 -0.00029 0.00004 -0.00025 -2.55144 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002470 0.001800 NO RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-4.445908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017171 -0.089607 -0.016559 2 1 0 -0.008935 0.039316 1.065351 3 6 0 1.365814 -0.051655 -0.663646 4 6 0 2.643731 -0.061254 0.146968 5 1 0 2.934448 -1.093173 0.375367 6 1 0 3.464109 0.406571 -0.408996 7 1 0 2.527443 0.476455 1.091840 8 1 0 1.432792 -0.589635 -1.608797 9 6 0 0.451484 1.141284 -0.745281 10 17 0 -0.259568 1.559608 -2.330178 11 17 0 0.816185 2.606615 0.209857 12 6 0 -1.129580 -0.980132 -0.526237 13 1 0 -2.111380 -0.570056 -0.263780 14 1 0 -1.091361 -1.093266 -1.613056 15 1 0 -1.047369 -1.976407 -0.076552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089596 0.000000 3 C 1.527353 2.210801 0.000000 4 C 2.666073 2.808946 1.513361 0.000000 5 H 3.142101 3.228329 2.150563 1.096147 0.000000 6 H 3.538292 3.790859 2.162791 1.095891 1.773414 7 H 2.832673 2.573909 2.170257 1.093360 1.772771 8 H 2.210801 3.102455 1.089596 2.197333 2.538785 9 C 1.505247 2.169034 1.505247 2.654836 3.523316 10 Cl 2.851579 3.728770 2.831142 4.146395 4.955699 11 Cl 2.831142 2.829085 2.851579 3.234410 4.266481 12 C 1.513361 2.197333 2.666073 3.941500 4.164372 13 H 2.162791 2.560899 3.538292 4.799862 5.112978 14 H 2.170257 3.102943 2.832673 4.256013 4.490096 15 H 2.150563 2.538785 3.142101 4.164372 4.103560 6 7 8 9 10 6 H 0.000000 7 H 1.770518 0.000000 8 H 2.560899 3.102943 0.000000 9 C 3.119103 2.850722 2.169034 0.000000 10 Cl 4.345827 4.544322 2.829085 1.786754 0.000000 11 Cl 3.497810 2.871216 3.728770 1.786754 2.950466 12 C 4.799862 4.256013 2.808946 2.654836 3.234410 13 H 5.662241 4.944854 3.790859 3.119103 3.497810 14 H 4.944854 4.782910 2.573909 2.850722 2.871216 15 H 5.112978 4.490096 3.228329 3.523316 4.266481 11 12 13 14 15 11 Cl 0.000000 12 C 4.146395 0.000000 13 H 4.345827 1.095891 0.000000 14 H 4.544322 1.093360 1.770518 0.000000 15 H 4.955699 1.096147 1.773414 1.772771 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.763677 -1.059362 2 1 0 -0.968945 1.211384 -1.278273 3 6 0 0.000000 -0.763677 -1.059362 4 6 0 -1.181738 -1.577134 -1.541072 5 1 0 -1.121782 -1.717965 -2.626480 6 1 0 -1.193758 -2.567136 -1.071254 7 1 0 -2.131214 -1.084889 -1.313856 8 1 0 0.968945 -1.211384 -1.278273 9 6 0 -0.000000 0.000000 0.237775 10 17 0 1.474743 -0.038020 1.245832 11 17 0 -1.474743 0.038020 1.245832 12 6 0 1.181738 1.577134 -1.541072 13 1 0 1.193758 2.567136 -1.071254 14 1 0 2.131214 1.084889 -1.313856 15 1 0 1.121782 1.717965 -2.626480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397410 1.6821579 1.1511248 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2217605516 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000010 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71219867 A.U. after 6 cycles NFock= 6 Conv=0.71D-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 -0.000021537 -0.000020955 -0.000017351 2 1 0.000004454 0.000004874 -0.000000187 3 6 0.000025130 0.000001412 0.000023885 4 6 -0.000005575 0.000003210 -0.000008077 5 1 0.000000620 -0.000002225 0.000000960 6 1 0.000000236 -0.000001975 0.000000905 7 1 0.000000123 -0.000000517 0.000001779 8 1 -0.000005776 0.000002314 -0.000002216 9 6 0.000000831 -0.000004518 0.000001511 10 17 -0.000005475 0.000004251 -0.000010731 11 17 0.000002635 0.000011191 0.000005568 12 6 0.000003348 0.000008898 0.000004029 13 1 0.000000509 -0.000002077 0.000000450 14 1 0.000000241 -0.000001464 -0.000001117 15 1 0.000000234 -0.000002419 0.000000593 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025130 RMS 0.000008283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012692 RMS 0.000003646 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -4.83D-08 DEPred=-4.45D-08 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.63D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 1 0 0 1 0 Eigenvalues --- 0.00146 0.00416 0.01771 0.01798 0.02758 Eigenvalues --- 0.02940 0.04113 0.04284 0.05490 0.05493 Eigenvalues --- 0.05662 0.05694 0.08904 0.09436 0.12540 Eigenvalues --- 0.14718 0.15855 0.16000 0.16000 0.16000 Eigenvalues --- 0.16046 0.16220 0.18123 0.22048 0.23566 Eigenvalues --- 0.25462 0.27220 0.29741 0.29751 0.32019 Eigenvalues --- 0.32164 0.32166 0.32175 0.32188 0.32393 Eigenvalues --- 0.34316 0.34320 0.34590 9.69543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-3.80434172D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.13038 -0.13038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00009602 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.77D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R2 2.88628 0.00001 0.00001 0.00002 0.00003 2.88631 R3 2.84450 0.00001 -0.00000 0.00000 0.00000 2.84450 R4 2.85984 -0.00001 -0.00000 -0.00002 -0.00003 2.85981 R5 2.85984 -0.00001 -0.00000 -0.00002 -0.00003 2.85981 R6 2.05904 0.00000 0.00000 0.00000 0.00000 2.05904 R7 2.84450 0.00001 -0.00000 0.00000 0.00000 2.84450 R8 2.07142 0.00000 -0.00000 0.00001 0.00000 2.07142 R9 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 R10 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R11 3.37648 0.00001 -0.00000 0.00004 0.00004 3.37652 R12 3.37648 0.00001 -0.00000 0.00004 0.00004 3.37652 R13 2.07093 -0.00000 -0.00000 -0.00000 -0.00000 2.07093 R14 2.06615 0.00000 0.00000 0.00000 0.00000 2.06615 R15 2.07142 0.00000 -0.00000 0.00001 0.00000 2.07142 A1 1.99423 -0.00001 -0.00002 -0.00005 -0.00007 1.99416 A2 1.96232 -0.00000 -0.00001 -0.00005 -0.00007 1.96225 A3 1.99280 0.00000 0.00000 0.00001 0.00002 1.99282 A4 2.13829 0.00001 -0.00001 0.00005 0.00004 2.13833 A5 2.14958 0.00000 0.00003 0.00004 0.00007 2.14964 A6 2.13829 0.00001 -0.00001 0.00005 0.00004 2.13833 A7 1.99423 -0.00001 -0.00002 -0.00005 -0.00007 1.99416 A8 1.99280 0.00000 0.00000 0.00001 0.00002 1.99282 A9 2.14958 0.00000 0.00003 0.00004 0.00007 2.14964 A10 1.96232 -0.00000 -0.00001 -0.00005 -0.00007 1.96225 A11 1.91935 -0.00000 0.00001 -0.00001 -0.00001 1.91934 A12 1.93658 0.00000 -0.00000 0.00001 0.00001 1.93659 A13 1.94977 0.00000 -0.00000 0.00001 0.00001 1.94977 A14 1.88498 -0.00000 0.00000 -0.00001 -0.00001 1.88497 A15 1.88717 -0.00000 0.00000 -0.00001 -0.00000 1.88716 A16 1.88399 -0.00000 -0.00000 0.00001 0.00000 1.88399 A17 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A18 2.06620 0.00000 -0.00002 0.00001 -0.00000 2.06619 A19 2.06620 0.00000 -0.00002 0.00001 -0.00000 2.06619 A20 2.09091 -0.00000 -0.00000 -0.00000 -0.00000 2.09090 A21 1.94271 -0.00000 0.00002 -0.00001 0.00001 1.94271 A22 1.93658 0.00000 -0.00000 0.00001 0.00001 1.93659 A23 1.94977 0.00000 -0.00000 0.00001 0.00001 1.94977 A24 1.91935 -0.00000 0.00001 -0.00001 -0.00001 1.91934 A25 1.88399 -0.00000 -0.00000 0.00001 0.00000 1.88399 A26 1.88498 -0.00000 0.00000 -0.00001 -0.00001 1.88497 A27 1.88717 -0.00000 0.00000 -0.00001 -0.00000 1.88716 D1 0.16487 0.00000 0.00005 0.00006 0.00011 0.16498 D2 2.69720 0.00000 0.00002 0.00007 0.00009 2.69729 D3 -2.36746 0.00000 0.00008 0.00005 0.00013 -2.36733 D4 0.16487 0.00000 0.00005 0.00006 0.00011 0.16498 D5 -2.55144 0.00000 -0.00003 -0.00002 -0.00005 -2.55150 D6 -0.07721 -0.00000 -0.00002 -0.00003 -0.00005 -0.07726 D7 -0.05486 0.00000 0.00000 -0.00003 -0.00002 -0.05488 D8 2.41937 -0.00000 0.00001 -0.00004 -0.00003 2.41935 D9 1.05281 -0.00000 -0.00014 -0.00002 -0.00016 1.05265 D10 -3.12713 0.00000 -0.00015 0.00001 -0.00014 -3.12727 D11 -1.03156 0.00000 -0.00015 -0.00000 -0.00015 -1.03171 D12 -2.69760 -0.00000 -0.00018 -0.00002 -0.00020 -2.69780 D13 -0.59435 -0.00000 -0.00019 0.00000 -0.00019 -0.59454 D14 1.50122 -0.00000 -0.00018 -0.00001 -0.00019 1.50102 D15 -1.43379 0.00000 -0.00017 0.00001 -0.00016 -1.43395 D16 0.66946 0.00000 -0.00018 0.00004 -0.00014 0.66931 D17 2.76502 0.00000 -0.00018 0.00003 -0.00015 2.76488 D18 1.50122 -0.00000 -0.00018 -0.00001 -0.00019 1.50102 D19 -2.69760 -0.00000 -0.00018 -0.00002 -0.00020 -2.69780 D20 -0.59435 -0.00000 -0.00019 0.00000 -0.00019 -0.59454 D21 -1.03156 0.00000 -0.00015 -0.00000 -0.00015 -1.03171 D22 1.05281 -0.00000 -0.00014 -0.00002 -0.00016 1.05265 D23 -3.12713 0.00000 -0.00015 0.00001 -0.00014 -3.12727 D24 2.76502 0.00000 -0.00018 0.00003 -0.00015 2.76488 D25 -1.43379 0.00000 -0.00017 0.00001 -0.00016 -1.43395 D26 0.66946 0.00000 -0.00018 0.00004 -0.00014 0.66931 D27 2.41937 -0.00000 0.00001 -0.00004 -0.00003 2.41935 D28 -0.05486 0.00000 0.00000 -0.00003 -0.00002 -0.05488 D29 -0.07721 -0.00000 -0.00002 -0.00003 -0.00005 -0.07726 D30 -2.55144 0.00000 -0.00003 -0.00002 -0.00005 -2.55150 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-3.298427D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5274 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5052 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5134 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5134 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0959 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,10) 1.7868 -DE/DX = 0.0 ! ! R12 R(9,11) 1.7868 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.261 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.4326 -DE/DX = 0.0 ! ! A3 A(2,1,12) 114.1792 -DE/DX = 0.0 ! ! A4 A(3,1,12) 122.5148 -DE/DX = 0.0 ! ! A5 A(9,1,12) 123.1616 -DE/DX = 0.0 ! ! A6 A(1,3,4) 122.5148 -DE/DX = 0.0 ! ! A7 A(1,3,8) 114.261 -DE/DX = 0.0 ! ! A8 A(4,3,8) 114.1792 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.1616 -DE/DX = 0.0 ! ! A10 A(8,3,9) 112.4326 -DE/DX = 0.0 ! ! A11 A(3,4,5) 109.9704 -DE/DX = 0.0 ! ! A12 A(3,4,6) 110.9581 -DE/DX = 0.0 ! ! A13 A(3,4,7) 111.7134 -DE/DX = 0.0 ! ! A14 A(5,4,6) 108.0016 -DE/DX = 0.0 ! ! A15 A(5,4,7) 108.1267 -DE/DX = 0.0 ! ! A16 A(6,4,7) 107.9444 -DE/DX = 0.0 ! ! A17 A(1,9,10) 119.8002 -DE/DX = 0.0 ! ! A18 A(1,9,11) 118.3845 -DE/DX = 0.0 ! ! A19 A(3,9,10) 118.3845 -DE/DX = 0.0 ! ! A20 A(3,9,11) 119.8002 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.3088 -DE/DX = 0.0 ! ! A22 A(1,12,13) 110.9581 -DE/DX = 0.0 ! ! A23 A(1,12,14) 111.7134 -DE/DX = 0.0 ! ! A24 A(1,12,15) 109.9704 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.9444 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.0016 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.1267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 9.4463 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 154.5381 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -135.6456 -DE/DX = 0.0 ! ! D4 D(12,1,3,8) 9.4463 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -146.187 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -4.4238 -DE/DX = 0.0 ! ! D7 D(12,1,9,10) -3.1433 -DE/DX = 0.0 ! ! D8 D(12,1,9,11) 138.6199 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 60.3216 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) -179.1713 -DE/DX = 0.0 ! ! D11 D(2,1,12,15) -59.1042 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -154.5609 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -34.0538 -DE/DX = 0.0 ! ! D14 D(3,1,12,15) 86.0133 -DE/DX = 0.0 ! ! D15 D(9,1,12,13) -82.1501 -DE/DX = 0.0 ! ! D16 D(9,1,12,14) 38.357 -DE/DX = 0.0 ! ! D17 D(9,1,12,15) 158.4241 -DE/DX = 0.0 ! ! D18 D(1,3,4,5) 86.0133 -DE/DX = 0.0 ! ! D19 D(1,3,4,6) -154.5609 -DE/DX = 0.0 ! ! D20 D(1,3,4,7) -34.0538 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) -59.1042 -DE/DX = 0.0 ! ! D22 D(8,3,4,6) 60.3216 -DE/DX = 0.0 ! ! D23 D(8,3,4,7) -179.1713 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 158.4241 -DE/DX = 0.0 ! ! D25 D(9,3,4,6) -82.1501 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 38.357 -DE/DX = 0.0 ! ! D27 D(4,3,9,10) 138.6199 -DE/DX = 0.0 ! ! D28 D(4,3,9,11) -3.1433 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -4.4238 -DE/DX = 0.0 ! ! D30 D(8,3,9,11) -146.187 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017171 -0.089607 -0.016559 2 1 0 -0.008935 0.039316 1.065351 3 6 0 1.365814 -0.051655 -0.663646 4 6 0 2.643731 -0.061254 0.146968 5 1 0 2.934448 -1.093173 0.375367 6 1 0 3.464109 0.406571 -0.408996 7 1 0 2.527443 0.476455 1.091840 8 1 0 1.432792 -0.589635 -1.608797 9 6 0 0.451484 1.141284 -0.745281 10 17 0 -0.259568 1.559608 -2.330178 11 17 0 0.816185 2.606615 0.209857 12 6 0 -1.129580 -0.980132 -0.526237 13 1 0 -2.111380 -0.570056 -0.263780 14 1 0 -1.091361 -1.093266 -1.613056 15 1 0 -1.047369 -1.976407 -0.076552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089596 0.000000 3 C 1.527353 2.210801 0.000000 4 C 2.666073 2.808946 1.513361 0.000000 5 H 3.142101 3.228329 2.150563 1.096147 0.000000 6 H 3.538292 3.790859 2.162791 1.095891 1.773414 7 H 2.832673 2.573909 2.170257 1.093360 1.772771 8 H 2.210801 3.102455 1.089596 2.197333 2.538785 9 C 1.505247 2.169034 1.505247 2.654836 3.523316 10 Cl 2.851579 3.728770 2.831142 4.146395 4.955699 11 Cl 2.831142 2.829085 2.851579 3.234410 4.266481 12 C 1.513361 2.197333 2.666073 3.941500 4.164372 13 H 2.162791 2.560899 3.538292 4.799862 5.112978 14 H 2.170257 3.102943 2.832673 4.256013 4.490096 15 H 2.150563 2.538785 3.142101 4.164372 4.103560 6 7 8 9 10 6 H 0.000000 7 H 1.770518 0.000000 8 H 2.560899 3.102943 0.000000 9 C 3.119103 2.850722 2.169034 0.000000 10 Cl 4.345827 4.544322 2.829085 1.786754 0.000000 11 Cl 3.497810 2.871216 3.728770 1.786754 2.950466 12 C 4.799862 4.256013 2.808946 2.654836 3.234410 13 H 5.662241 4.944854 3.790859 3.119103 3.497810 14 H 4.944854 4.782910 2.573909 2.850722 2.871216 15 H 5.112978 4.490096 3.228329 3.523316 4.266481 11 12 13 14 15 11 Cl 0.000000 12 C 4.146395 0.000000 13 H 4.345827 1.095891 0.000000 14 H 4.544322 1.093360 1.770518 0.000000 15 H 4.955699 1.096147 1.773414 1.772771 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.763677 -1.059362 2 1 0 -0.968945 1.211384 -1.278273 3 6 0 0.000000 -0.763677 -1.059362 4 6 0 -1.181738 -1.577134 -1.541072 5 1 0 -1.121782 -1.717965 -2.626480 6 1 0 -1.193758 -2.567136 -1.071254 7 1 0 -2.131214 -1.084889 -1.313856 8 1 0 0.968945 -1.211384 -1.278273 9 6 0 0.000000 0.000000 0.237775 10 17 0 1.474743 -0.038020 1.245832 11 17 0 -1.474743 0.038020 1.245832 12 6 0 1.181738 1.577134 -1.541072 13 1 0 1.193758 2.567136 -1.071254 14 1 0 2.131214 1.084889 -1.313856 15 1 0 1.121782 1.717965 -2.626480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397410 1.6821579 1.1511248 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54810-101.54809 -10.30576 -10.21913 -10.21891 Alpha occ. eigenvalues -- -10.19250 -10.19250 -9.46448 -9.46446 -7.22874 Alpha occ. eigenvalues -- -7.22874 -7.21856 -7.21856 -7.21823 -7.21822 Alpha occ. eigenvalues -- -0.92938 -0.82943 -0.82028 -0.74440 -0.70265 Alpha occ. eigenvalues -- -0.58782 -0.55832 -0.48894 -0.48621 -0.43281 Alpha occ. eigenvalues -- -0.43009 -0.41391 -0.40485 -0.38518 -0.37217 Alpha occ. eigenvalues -- -0.36954 -0.34596 -0.31482 -0.30081 -0.28857 Alpha occ. eigenvalues -- -0.26934 Alpha virt. eigenvalues -- -0.00037 0.02094 0.10427 0.11092 0.11705 Alpha virt. eigenvalues -- 0.13555 0.14872 0.16662 0.16775 0.17252 Alpha virt. eigenvalues -- 0.17393 0.21940 0.22103 0.26960 0.29042 Alpha virt. eigenvalues -- 0.33970 0.40131 0.41351 0.42604 0.43107 Alpha virt. eigenvalues -- 0.45246 0.47664 0.48977 0.49345 0.52757 Alpha virt. eigenvalues -- 0.53012 0.55205 0.55529 0.58034 0.64390 Alpha virt. eigenvalues -- 0.66900 0.67936 0.69609 0.71769 0.71986 Alpha virt. eigenvalues -- 0.73804 0.77551 0.82837 0.85096 0.86073 Alpha virt. eigenvalues -- 0.87528 0.87756 0.89110 0.89188 0.89785 Alpha virt. eigenvalues -- 0.90025 0.91226 0.92601 0.93254 0.96406 Alpha virt. eigenvalues -- 0.96847 1.05751 1.07422 1.08208 1.10148 Alpha virt. eigenvalues -- 1.11362 1.14859 1.23547 1.33154 1.40754 Alpha virt. eigenvalues -- 1.47822 1.59124 1.64256 1.69962 1.75766 Alpha virt. eigenvalues -- 1.77154 1.84881 1.87774 1.94356 1.94534 Alpha virt. eigenvalues -- 2.02404 2.05719 2.10451 2.12721 2.15121 Alpha virt. eigenvalues -- 2.21311 2.27731 2.28799 2.31705 2.39502 Alpha virt. eigenvalues -- 2.40093 2.59134 2.61906 2.64429 2.71970 Alpha virt. eigenvalues -- 2.77638 4.00576 4.20135 4.21216 4.30305 Alpha virt. eigenvalues -- 4.36800 4.48485 4.51865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113585 0.376008 0.267535 -0.025310 -0.003813 0.004412 2 H 0.376008 0.544148 -0.028441 -0.005635 0.000768 0.000035 3 C 0.267535 -0.028441 5.113585 0.379027 -0.030653 -0.031551 4 C -0.025310 -0.005635 0.379027 5.040691 0.369518 0.373701 5 H -0.003813 0.000768 -0.030653 0.369518 0.565208 -0.031511 6 H 0.004412 0.000035 -0.031551 0.373701 -0.031511 0.554044 7 H -0.003709 0.003115 -0.031051 0.378356 -0.028598 -0.028418 8 H -0.028441 0.002878 0.376008 -0.032898 -0.002763 -0.001879 9 C 0.203254 -0.030240 0.203254 -0.025689 0.005314 -0.005067 10 Cl -0.049199 0.002359 -0.047758 0.002487 -0.000112 0.000289 11 Cl -0.047758 -0.002787 -0.049199 -0.005100 0.000160 0.001560 12 C 0.379027 -0.032898 -0.025310 0.002208 0.000095 -0.000086 13 H -0.031551 -0.001879 0.004412 -0.000086 -0.000005 0.000002 14 H -0.031051 0.004198 -0.003709 -0.000005 0.000013 0.000001 15 H -0.030653 -0.002763 -0.003813 0.000095 -0.000018 -0.000005 7 8 9 10 11 12 1 C -0.003709 -0.028441 0.203254 -0.049199 -0.047758 0.379027 2 H 0.003115 0.002878 -0.030240 0.002359 -0.002787 -0.032898 3 C -0.031051 0.376008 0.203254 -0.047758 -0.049199 -0.025310 4 C 0.378356 -0.032898 -0.025689 0.002487 -0.005100 0.002208 5 H -0.028598 -0.002763 0.005314 -0.000112 0.000160 0.000095 6 H -0.028418 -0.001879 -0.005067 0.000289 0.001560 -0.000086 7 H 0.541829 0.004198 -0.005993 -0.000001 0.005292 -0.000005 8 H 0.004198 0.544148 -0.030240 -0.002787 0.002359 -0.005635 9 C -0.005993 -0.030240 5.453814 0.236858 0.236858 -0.025689 10 Cl -0.000001 -0.002787 0.236858 16.928569 -0.064687 -0.005100 11 Cl 0.005292 0.002359 0.236858 -0.064687 16.928569 0.002487 12 C -0.000005 -0.005635 -0.025689 -0.005100 0.002487 5.040691 13 H 0.000001 0.000035 -0.005067 0.001560 0.000289 0.373701 14 H 0.000003 0.003115 -0.005993 0.005292 -0.000001 0.378356 15 H 0.000013 0.000768 0.005314 0.000160 -0.000112 0.369518 13 14 15 1 C -0.031551 -0.031051 -0.030653 2 H -0.001879 0.004198 -0.002763 3 C 0.004412 -0.003709 -0.003813 4 C -0.000086 -0.000005 0.000095 5 H -0.000005 0.000013 -0.000018 6 H 0.000002 0.000001 -0.000005 7 H 0.000001 0.000003 0.000013 8 H 0.000035 0.003115 0.000768 9 C -0.005067 -0.005993 0.005314 10 Cl 0.001560 0.005292 0.000160 11 Cl 0.000289 -0.000001 -0.000112 12 C 0.373701 0.378356 0.369518 13 H 0.554044 -0.028418 -0.031511 14 H -0.028418 0.541829 -0.028598 15 H -0.031511 -0.028598 0.565208 Mulliken charges: 1 1 C -0.092336 2 H 0.171133 3 C -0.092336 4 C -0.451360 5 H 0.156397 6 H 0.164474 7 H 0.164968 8 H 0.171133 9 C -0.210690 10 Cl -0.007931 11 Cl -0.007931 12 C -0.451360 13 H 0.164474 14 H 0.164968 15 H 0.156397 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078797 3 C 0.078797 4 C 0.034479 9 C -0.210690 10 Cl -0.007931 11 Cl -0.007931 12 C 0.034479 Electronic spatial extent (au): = 1146.9430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.6809 Tot= 2.6809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6515 YY= -54.8614 ZZ= -56.5414 XY= 0.3456 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6334 YY= 1.1567 ZZ= -0.5233 XY= 0.3456 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 4.9042 XYY= 0.0000 XXY= -0.0000 XXZ= 2.1723 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.9247 XYZ= -0.2973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -528.8139 YYYY= -343.8846 ZZZZ= -598.7368 XXXY= -82.5966 XXXZ= -0.0000 YYYX= -77.7159 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -151.2729 XXZZ= -183.3569 YYZZ= -158.4424 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -26.6561 N-N= 4.472217605516D+02 E-N=-3.533021702331D+03 KE= 1.110920053873D+03 Symmetry A KE= 5.725348927331D+02 Symmetry B KE= 5.383851611399D+02 B after Tr= 0.031020 -0.123743 0.056219 Rot= 0.999985 0.000956 -0.005200 0.001739 Ang= 0.64 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 H,4,B4,3,A3,1,D2,0 H,4,B5,3,A4,1,D3,0 H,4,B6,3,A5,1,D4,0 H,3,B7,1,A6,2,D5,0 C,1,B8,2,A7,3,D6,0 Cl,9,B9,1,A8,2,D7,0 Cl,9,B10,1,A9,2,D8,0 C,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 H,12,B13,1,A12,2,D11,0 H,12,B14,1,A13,2,D12,0 Variables: B1=1.08959565 B2=1.52735349 B3=1.51336093 B4=1.09614674 B5=1.09589099 B6=1.09336027 B7=1.08959565 B8=1.50524653 B9=1.78675414 B10=1.78675414 B11=1.51336093 B12=1.09589099 B13=1.09336027 B14=1.09614674 A1=114.26095755 A2=122.51476262 A3=109.97041637 A4=110.95806663 A5=111.71336481 A6=114.26095755 A7=112.43264698 A8=119.80021026 A9=118.38447903 A10=114.17918342 A11=110.95806663 A12=111.71336481 A13=109.97041637 D1=9.44628575 D2=86.01328687 D3=-154.56090919 D4=-34.05375689 D5=154.53814004 D6=-65.41870881 D7=-146.18698258 D8=-4.4237571 D9=148.06417802 D10=60.32157929 D11=-179.17126842 D12=-59.10422465 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 trans-2-butene adduct S,S\\0,1\C,-0.0171706809,-0.0896074924,-0.0 165587701\H,-0.0089346384,0.0393156719,1.065351422\C,1.3658137058,-0.0 516552614,-0.6636464836\C,2.6437310337,-0.061254241,0.1469683771\H,2.9 344479504,-1.0931726527,0.3753665695\H,3.464109269,0.4065711899,-0.408 9956229\H,2.5274434683,0.4764553226,1.0918399628\H,1.432791806,-0.5896 354498,-1.608797228\C,0.451484152,1.1412841516,-0.7452806062\Cl,-0.259 5681614,1.5596080937,-2.3301780891\Cl,0.8161849849,2.6066153409,0.2098 5716\C,-1.1295804288,-0.9801322887,-0.5262365407\H,-2.1113802827,-0.57 00557115,-0.2637802591\H,-1.0913605719,-1.0932655244,-1.6130561208\H,- 1.0473694213,-1.9764067321,-0.0765519267\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-1115.7121987\RMSD=7.115e-09\RMSF=8.283e-06\Dipole=0.1811979 ,-0.9854564,0.3294662\Quadrupole=0.803291,-0.3940996,-0.4091914,0.1020 319,-0.3505769,-0.0711922\PG=C02 [C2(C1),X(C4H8Cl2)]\\@ The archive entry for this job was punched. MAN IS A SINGULAR CREATURE. HE HAS A SET OF GIFTS WHICH MAKE HIM UNIQUE AMONG THE ANIMALS: SO THAT, UNLIKE THEM, HE IS NOT A FIGURE IN THE LANDSCAPE -- HE IS A SHAPER OF THE LANDSCAPE. -- JACOB BRONOWSKI Job cpu time: 0 days 0 hours 15 minutes 41.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 23.5 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:28:32 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-13362/623034/Gau-3629.chk" ------------------------------------------------- C5H8Cl2 cichlorocarbene trans-2-butene adduct S,S ------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0171706809,-0.0896074924,-0.0165587701 H,0,-0.0089346384,0.0393156719,1.065351422 C,0,1.3658137058,-0.0516552614,-0.6636464836 C,0,2.6437310337,-0.061254241,0.1469683771 H,0,2.9344479504,-1.0931726527,0.3753665695 H,0,3.464109269,0.4065711899,-0.4089956229 H,0,2.5274434683,0.4764553226,1.0918399628 H,0,1.432791806,-0.5896354498,-1.608797228 C,0,0.451484152,1.1412841516,-0.7452806062 Cl,0,-0.2595681614,1.5596080937,-2.3301780891 Cl,0,0.8161849849,2.6066153409,0.20985716 C,0,-1.1295804288,-0.9801322887,-0.5262365407 H,0,-2.1113802827,-0.5700557115,-0.2637802591 H,0,-1.0913605719,-1.0932655244,-1.6130561208 H,0,-1.0473694213,-1.9764067321,-0.0765519267 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5274 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5052 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.5134 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5134 calculate D2E/DX2 analytically ! ! R6 R(3,8) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.5052 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.0961 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.0934 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.7868 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.7868 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0934 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0961 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.261 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 112.4326 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 114.1792 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 122.5148 calculate D2E/DX2 analytically ! ! A5 A(9,1,12) 123.1616 calculate D2E/DX2 analytically ! ! A6 A(1,3,4) 122.5148 calculate D2E/DX2 analytically ! ! A7 A(1,3,8) 114.261 calculate D2E/DX2 analytically ! ! A8 A(4,3,8) 114.1792 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 123.1616 calculate D2E/DX2 analytically ! ! A10 A(8,3,9) 112.4326 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 109.9704 calculate D2E/DX2 analytically ! ! A12 A(3,4,6) 110.9581 calculate D2E/DX2 analytically ! ! A13 A(3,4,7) 111.7134 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 108.0016 calculate D2E/DX2 analytically ! ! A15 A(5,4,7) 108.1267 calculate D2E/DX2 analytically ! ! A16 A(6,4,7) 107.9444 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 119.8002 calculate D2E/DX2 analytically ! ! A18 A(1,9,11) 118.3845 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 118.3845 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 119.8002 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 111.3088 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 110.9581 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 111.7134 calculate D2E/DX2 analytically ! ! A24 A(1,12,15) 109.9704 calculate D2E/DX2 analytically ! ! A25 A(13,12,14) 107.9444 calculate D2E/DX2 analytically ! ! A26 A(13,12,15) 108.0016 calculate D2E/DX2 analytically ! ! A27 A(14,12,15) 108.1267 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 9.4463 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 154.5381 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -135.6456 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,8) 9.4463 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -146.187 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) -4.4238 calculate D2E/DX2 analytically ! ! D7 D(12,1,9,10) -3.1433 calculate D2E/DX2 analytically ! ! D8 D(12,1,9,11) 138.6199 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) 60.3216 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) -179.1713 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,15) -59.1042 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,13) -154.5609 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,14) -34.0538 calculate D2E/DX2 analytically ! ! D14 D(3,1,12,15) 86.0133 calculate D2E/DX2 analytically ! ! D15 D(9,1,12,13) -82.1501 calculate D2E/DX2 analytically ! ! D16 D(9,1,12,14) 38.357 calculate D2E/DX2 analytically ! ! D17 D(9,1,12,15) 158.4241 calculate D2E/DX2 analytically ! ! D18 D(1,3,4,5) 86.0133 calculate D2E/DX2 analytically ! ! D19 D(1,3,4,6) -154.5609 calculate D2E/DX2 analytically ! ! D20 D(1,3,4,7) -34.0538 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,5) -59.1042 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,6) 60.3216 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,7) -179.1713 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,5) 158.4241 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,6) -82.1501 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) 38.357 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,10) 138.6199 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,11) -3.1433 calculate D2E/DX2 analytically ! ! D29 D(8,3,9,10) -4.4238 calculate D2E/DX2 analytically ! ! D30 D(8,3,9,11) -146.187 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 -0.017171 -0.089607 -0.016559 2 1 0 -0.008935 0.039316 1.065351 3 6 0 1.365814 -0.051655 -0.663646 4 6 0 2.643731 -0.061254 0.146968 5 1 0 2.934448 -1.093173 0.375367 6 1 0 3.464109 0.406571 -0.408996 7 1 0 2.527443 0.476455 1.091840 8 1 0 1.432792 -0.589635 -1.608797 9 6 0 0.451484 1.141284 -0.745281 10 17 0 -0.259568 1.559608 -2.330178 11 17 0 0.816185 2.606615 0.209857 12 6 0 -1.129580 -0.980132 -0.526237 13 1 0 -2.111380 -0.570056 -0.263780 14 1 0 -1.091361 -1.093266 -1.613056 15 1 0 -1.047369 -1.976407 -0.076552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089596 0.000000 3 C 1.527353 2.210801 0.000000 4 C 2.666073 2.808946 1.513361 0.000000 5 H 3.142101 3.228329 2.150563 1.096147 0.000000 6 H 3.538292 3.790859 2.162791 1.095891 1.773414 7 H 2.832673 2.573909 2.170257 1.093360 1.772771 8 H 2.210801 3.102455 1.089596 2.197333 2.538785 9 C 1.505247 2.169034 1.505247 2.654836 3.523316 10 Cl 2.851579 3.728770 2.831142 4.146395 4.955699 11 Cl 2.831142 2.829085 2.851579 3.234410 4.266481 12 C 1.513361 2.197333 2.666073 3.941500 4.164372 13 H 2.162791 2.560899 3.538292 4.799862 5.112978 14 H 2.170257 3.102943 2.832673 4.256013 4.490096 15 H 2.150563 2.538785 3.142101 4.164372 4.103560 6 7 8 9 10 6 H 0.000000 7 H 1.770518 0.000000 8 H 2.560899 3.102943 0.000000 9 C 3.119103 2.850722 2.169034 0.000000 10 Cl 4.345827 4.544322 2.829085 1.786754 0.000000 11 Cl 3.497810 2.871216 3.728770 1.786754 2.950466 12 C 4.799862 4.256013 2.808946 2.654836 3.234410 13 H 5.662241 4.944854 3.790859 3.119103 3.497810 14 H 4.944854 4.782910 2.573909 2.850722 2.871216 15 H 5.112978 4.490096 3.228329 3.523316 4.266481 11 12 13 14 15 11 Cl 0.000000 12 C 4.146395 0.000000 13 H 4.345827 1.095891 0.000000 14 H 4.544322 1.093360 1.770518 0.000000 15 H 4.955699 1.096147 1.773414 1.772771 0.000000 Stoichiometry C5H8Cl2 Framework group C2[C2(C),X(C4H8Cl2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.763677 -1.059362 2 1 0 -0.968945 1.211384 -1.278273 3 6 0 -0.000000 -0.763677 -1.059362 4 6 0 -1.181738 -1.577134 -1.541072 5 1 0 -1.121782 -1.717965 -2.626480 6 1 0 -1.193758 -2.567136 -1.071254 7 1 0 -2.131214 -1.084889 -1.313856 8 1 0 0.968945 -1.211384 -1.278273 9 6 0 0.000000 0.000000 0.237775 10 17 0 1.474743 -0.038020 1.245832 11 17 0 -1.474743 0.038020 1.245832 12 6 0 1.181738 1.577134 -1.541072 13 1 0 1.193758 2.567136 -1.071254 14 1 0 2.131214 1.084889 -1.313856 15 1 0 1.121782 1.717965 -2.626480 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7397410 1.6821579 1.1511248 Standard basis: 6-31G(d) (6D, 7F) There are 66 symmetry adapted cartesian basis functions of A symmetry. There are 63 symmetry adapted cartesian basis functions of B symmetry. There are 66 symmetry adapted basis functions of A symmetry. There are 63 symmetry adapted basis functions of B symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 447.2217605516 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 3.80D-03 NBF= 66 63 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 66 63 Initial guess from the checkpoint file: "/scratch/webmo-13362/623034/Gau-3629.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 (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=52760252. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.71219867 A.U. after 1 cycles NFock= 1 Conv=0.23D-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=52766526. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.24D-14 3.70D-09 XBig12= 5.37D+01 2.45D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.24D-14 3.70D-09 XBig12= 5.24D+00 7.25D-01. 27 vectors produced by pass 2 Test12= 1.24D-14 3.70D-09 XBig12= 3.22D-01 1.15D-01. 27 vectors produced by pass 3 Test12= 1.24D-14 3.70D-09 XBig12= 3.53D-03 8.60D-03. 27 vectors produced by pass 4 Test12= 1.24D-14 3.70D-09 XBig12= 1.04D-05 4.76D-04. 24 vectors produced by pass 5 Test12= 1.24D-14 3.70D-09 XBig12= 2.34D-08 2.17D-05. 6 vectors produced by pass 6 Test12= 1.24D-14 3.70D-09 XBig12= 3.40D-11 6.16D-07. 3 vectors produced by pass 7 Test12= 1.24D-14 3.70D-09 XBig12= 4.51D-14 3.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.40D-15 Solved reduced A of dimension 168 with 27 vectors. Isotropic polarizability for W= 0.000000 70.60 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 (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.54810-101.54809 -10.30576 -10.21913 -10.21891 Alpha occ. eigenvalues -- -10.19250 -10.19250 -9.46448 -9.46446 -7.22874 Alpha occ. eigenvalues -- -7.22874 -7.21856 -7.21856 -7.21823 -7.21822 Alpha occ. eigenvalues -- -0.92938 -0.82943 -0.82028 -0.74440 -0.70265 Alpha occ. eigenvalues -- -0.58782 -0.55832 -0.48894 -0.48621 -0.43281 Alpha occ. eigenvalues -- -0.43009 -0.41391 -0.40485 -0.38518 -0.37217 Alpha occ. eigenvalues -- -0.36954 -0.34596 -0.31482 -0.30081 -0.28857 Alpha occ. eigenvalues -- -0.26934 Alpha virt. eigenvalues -- -0.00037 0.02094 0.10427 0.11092 0.11705 Alpha virt. eigenvalues -- 0.13555 0.14872 0.16662 0.16775 0.17252 Alpha virt. eigenvalues -- 0.17393 0.21940 0.22103 0.26960 0.29042 Alpha virt. eigenvalues -- 0.33970 0.40131 0.41351 0.42604 0.43107 Alpha virt. eigenvalues -- 0.45246 0.47664 0.48977 0.49345 0.52757 Alpha virt. eigenvalues -- 0.53012 0.55205 0.55529 0.58034 0.64390 Alpha virt. eigenvalues -- 0.66900 0.67936 0.69608 0.71769 0.71986 Alpha virt. eigenvalues -- 0.73804 0.77551 0.82837 0.85096 0.86073 Alpha virt. eigenvalues -- 0.87528 0.87756 0.89110 0.89188 0.89785 Alpha virt. eigenvalues -- 0.90025 0.91226 0.92601 0.93254 0.96406 Alpha virt. eigenvalues -- 0.96847 1.05751 1.07422 1.08208 1.10148 Alpha virt. eigenvalues -- 1.11362 1.14859 1.23547 1.33154 1.40754 Alpha virt. eigenvalues -- 1.47822 1.59124 1.64256 1.69962 1.75766 Alpha virt. eigenvalues -- 1.77154 1.84881 1.87774 1.94356 1.94534 Alpha virt. eigenvalues -- 2.02404 2.05719 2.10451 2.12721 2.15121 Alpha virt. eigenvalues -- 2.21311 2.27731 2.28799 2.31705 2.39502 Alpha virt. eigenvalues -- 2.40093 2.59134 2.61906 2.64429 2.71970 Alpha virt. eigenvalues -- 2.77638 4.00576 4.20135 4.21216 4.30305 Alpha virt. eigenvalues -- 4.36800 4.48485 4.51865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.113585 0.376008 0.267535 -0.025310 -0.003813 0.004412 2 H 0.376008 0.544148 -0.028441 -0.005635 0.000768 0.000035 3 C 0.267535 -0.028441 5.113585 0.379027 -0.030653 -0.031551 4 C -0.025310 -0.005635 0.379027 5.040691 0.369518 0.373701 5 H -0.003813 0.000768 -0.030653 0.369518 0.565208 -0.031511 6 H 0.004412 0.000035 -0.031551 0.373701 -0.031511 0.554044 7 H -0.003709 0.003115 -0.031051 0.378356 -0.028598 -0.028418 8 H -0.028441 0.002878 0.376008 -0.032898 -0.002763 -0.001879 9 C 0.203254 -0.030240 0.203254 -0.025689 0.005314 -0.005067 10 Cl -0.049199 0.002359 -0.047758 0.002487 -0.000112 0.000289 11 Cl -0.047758 -0.002787 -0.049199 -0.005100 0.000160 0.001560 12 C 0.379027 -0.032898 -0.025310 0.002208 0.000095 -0.000086 13 H -0.031551 -0.001879 0.004412 -0.000086 -0.000005 0.000002 14 H -0.031051 0.004198 -0.003709 -0.000005 0.000013 0.000001 15 H -0.030653 -0.002763 -0.003813 0.000095 -0.000018 -0.000005 7 8 9 10 11 12 1 C -0.003709 -0.028441 0.203254 -0.049199 -0.047758 0.379027 2 H 0.003115 0.002878 -0.030240 0.002359 -0.002787 -0.032898 3 C -0.031051 0.376008 0.203254 -0.047758 -0.049199 -0.025310 4 C 0.378356 -0.032898 -0.025689 0.002487 -0.005100 0.002208 5 H -0.028598 -0.002763 0.005314 -0.000112 0.000160 0.000095 6 H -0.028418 -0.001879 -0.005067 0.000289 0.001560 -0.000086 7 H 0.541829 0.004198 -0.005993 -0.000001 0.005292 -0.000005 8 H 0.004198 0.544148 -0.030240 -0.002787 0.002359 -0.005635 9 C -0.005993 -0.030240 5.453814 0.236858 0.236858 -0.025689 10 Cl -0.000001 -0.002787 0.236858 16.928569 -0.064687 -0.005100 11 Cl 0.005292 0.002359 0.236858 -0.064687 16.928569 0.002487 12 C -0.000005 -0.005635 -0.025689 -0.005100 0.002487 5.040691 13 H 0.000001 0.000035 -0.005067 0.001560 0.000289 0.373701 14 H 0.000003 0.003115 -0.005993 0.005292 -0.000001 0.378356 15 H 0.000013 0.000768 0.005314 0.000160 -0.000112 0.369518 13 14 15 1 C -0.031551 -0.031051 -0.030653 2 H -0.001879 0.004198 -0.002763 3 C 0.004412 -0.003709 -0.003813 4 C -0.000086 -0.000005 0.000095 5 H -0.000005 0.000013 -0.000018 6 H 0.000002 0.000001 -0.000005 7 H 0.000001 0.000003 0.000013 8 H 0.000035 0.003115 0.000768 9 C -0.005067 -0.005993 0.005314 10 Cl 0.001560 0.005292 0.000160 11 Cl 0.000289 -0.000001 -0.000112 12 C 0.373701 0.378356 0.369518 13 H 0.554044 -0.028418 -0.031511 14 H -0.028418 0.541829 -0.028598 15 H -0.031511 -0.028598 0.565208 Mulliken charges: 1 1 C -0.092336 2 H 0.171133 3 C -0.092336 4 C -0.451360 5 H 0.156397 6 H 0.164474 7 H 0.164968 8 H 0.171133 9 C -0.210690 10 Cl -0.007931 11 Cl -0.007931 12 C -0.451360 13 H 0.164474 14 H 0.164968 15 H 0.156397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078797 3 C 0.078797 4 C 0.034479 9 C -0.210690 10 Cl -0.007931 11 Cl -0.007931 12 C 0.034479 APT charges: 1 1 C -0.011788 2 H -0.010515 3 C -0.011788 4 C 0.079382 5 H -0.023971 6 H -0.020365 7 H 0.006478 8 H -0.010515 9 C 0.684070 10 Cl -0.361256 11 Cl -0.361256 12 C 0.079382 13 H -0.020365 14 H 0.006478 15 H -0.023971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.022304 3 C -0.022304 4 C 0.041524 9 C 0.684070 10 Cl -0.361256 11 Cl -0.361256 12 C 0.041524 Electronic spatial extent (au): = 1146.9430 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.6809 Tot= 2.6809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.6515 YY= -54.8614 ZZ= -56.5414 XY= 0.3456 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6334 YY= 1.1567 ZZ= -0.5233 XY= 0.3456 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 4.9042 XYY= 0.0000 XXY= -0.0000 XXZ= 2.1723 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.9247 XYZ= -0.2973 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -528.8139 YYYY= -343.8846 ZZZZ= -598.7368 XXXY= -82.5966 XXXZ= -0.0000 YYYX= -77.7159 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -151.2729 XXZZ= -183.3568 YYZZ= -158.4423 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.6561 N-N= 4.472217605516D+02 E-N=-3.533021703417D+03 KE= 1.110920053734D+03 Symmetry A KE= 5.725348927287D+02 Symmetry B KE= 5.383851610058D+02 Exact polarizability: 75.122 4.757 62.332 0.000 0.000 74.349 Approx polarizability: 109.480 -0.081 84.503 -0.000 0.000 102.505 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 --- -3.1207 -1.7883 0.0034 0.0036 0.0038 0.9325 Low frequencies --- 143.0072 169.9502 170.6922 Diagonal vibrational polarizability: 6.1909378 0.9818370 3.9378993 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 B Frequencies -- 143.0072 169.9502 170.6920 Red. masses -- 3.6944 1.3381 1.2125 Frc consts -- 0.0445 0.0228 0.0208 IR Inten -- 0.0011 0.2312 0.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.03 -0.00 2 1 0.09 0.08 -0.05 -0.01 0.00 0.00 0.00 0.01 -0.00 3 6 -0.05 0.00 -0.01 0.00 -0.00 -0.00 0.01 0.03 0.00 4 6 -0.16 0.14 0.03 0.01 -0.06 0.08 -0.02 0.03 0.05 5 1 -0.10 -0.04 0.05 0.16 -0.43 0.13 0.15 -0.32 0.11 6 1 -0.40 0.22 0.18 -0.14 0.10 0.41 -0.24 0.19 0.37 7 1 -0.09 0.36 -0.13 0.01 0.09 -0.23 0.01 0.24 -0.27 8 1 -0.09 -0.08 -0.05 0.01 -0.00 0.00 0.00 0.01 0.00 9 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.03 -0.00 10 17 0.00 0.15 -0.01 0.01 -0.02 -0.03 0.00 -0.03 0.02 11 17 -0.00 -0.15 -0.01 -0.01 0.02 -0.03 0.00 -0.03 -0.02 12 6 0.16 -0.14 0.03 -0.01 0.06 0.08 -0.02 0.03 -0.05 13 1 0.40 -0.22 0.18 0.14 -0.10 0.41 -0.24 0.19 -0.37 14 1 0.09 -0.36 -0.13 -0.01 -0.09 -0.23 0.01 0.24 0.27 15 1 0.10 0.04 0.05 -0.16 0.43 0.13 0.15 -0.32 -0.11 4 5 6 B A B Frequencies -- 202.2067 223.0143 251.3000 Red. masses -- 2.6918 2.0064 3.1355 Frc consts -- 0.0648 0.0588 0.1167 IR Inten -- 0.4091 1.8934 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.02 0.01 0.01 -0.01 -0.05 0.16 0.01 2 1 -0.01 0.16 0.13 0.03 0.03 -0.04 0.01 0.27 -0.00 3 6 -0.01 0.10 -0.02 -0.01 -0.01 -0.01 -0.05 0.16 -0.01 4 6 -0.02 0.01 0.16 -0.06 -0.04 0.16 0.14 -0.11 0.01 5 1 -0.27 0.13 0.14 -0.34 0.11 0.12 0.23 -0.24 0.03 6 1 0.24 -0.04 0.07 0.18 -0.10 0.03 0.35 -0.05 0.14 7 1 -0.03 -0.15 0.46 -0.05 -0.17 0.49 0.01 -0.30 -0.10 8 1 -0.01 0.16 -0.13 -0.03 -0.03 -0.04 0.01 0.27 0.00 9 6 0.07 0.05 -0.00 0.00 -0.00 -0.02 -0.07 0.11 -0.00 10 17 0.00 -0.05 0.09 0.02 0.01 -0.07 -0.04 -0.03 -0.09 11 17 0.00 -0.05 -0.09 -0.02 -0.01 -0.07 -0.04 -0.03 0.09 12 6 -0.02 0.01 -0.16 0.06 0.04 0.16 0.14 -0.11 -0.01 13 1 0.24 -0.04 -0.07 -0.18 0.10 0.03 0.35 -0.05 -0.14 14 1 -0.03 -0.15 -0.46 0.05 0.17 0.49 0.01 -0.30 0.10 15 1 -0.27 0.13 -0.14 0.34 -0.11 0.12 0.23 -0.24 -0.03 7 8 9 A B A Frequencies -- 284.7958 331.4048 456.1800 Red. masses -- 9.5265 3.5630 4.8036 Frc consts -- 0.4553 0.2306 0.5890 IR Inten -- 0.0815 1.5520 6.4970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.23 0.15 -0.06 -0.12 0.15 0.03 -0.11 2 1 -0.02 -0.03 0.25 0.12 -0.22 -0.35 0.19 0.15 -0.07 3 6 0.01 0.01 0.23 0.15 -0.06 0.12 -0.15 -0.03 -0.11 4 6 0.07 0.10 -0.04 0.06 0.12 0.11 -0.15 -0.19 -0.10 5 1 0.29 0.26 -0.05 -0.08 0.26 0.09 -0.13 -0.26 -0.09 6 1 -0.08 0.03 -0.19 -0.00 0.06 -0.01 0.05 -0.16 -0.03 7 1 0.05 0.12 -0.18 0.14 0.19 0.29 -0.23 -0.35 -0.10 8 1 0.02 0.03 0.25 0.12 -0.22 0.35 -0.19 -0.15 -0.07 9 6 0.00 -0.00 0.22 -0.05 0.09 0.00 -0.00 0.00 -0.06 10 17 0.29 -0.00 -0.10 -0.07 -0.04 -0.08 0.12 0.02 0.09 11 17 -0.29 0.00 -0.10 -0.07 -0.04 0.08 -0.12 -0.02 0.09 12 6 -0.07 -0.10 -0.04 0.06 0.12 -0.11 0.15 0.19 -0.10 13 1 0.08 -0.03 -0.19 -0.00 0.06 0.01 -0.05 0.16 -0.03 14 1 -0.05 -0.12 -0.18 0.14 0.19 -0.29 0.23 0.35 -0.10 15 1 -0.29 -0.26 -0.05 -0.08 0.26 -0.09 0.13 0.26 -0.09 10 11 12 B A B Frequencies -- 502.2778 515.6392 787.4643 Red. masses -- 3.9135 3.9439 3.4205 Frc consts -- 0.5817 0.6178 1.2497 IR Inten -- 6.7795 5.3394 87.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 -0.22 0.15 0.05 0.21 -0.01 -0.02 -0.07 2 1 -0.11 -0.06 -0.36 0.18 0.15 0.30 -0.05 0.13 0.43 3 6 -0.12 -0.00 0.22 -0.15 -0.05 0.21 -0.01 -0.02 0.07 4 6 -0.02 -0.02 -0.03 -0.07 -0.11 -0.04 -0.02 -0.02 0.02 5 1 0.26 0.19 -0.04 0.20 0.02 -0.04 0.26 0.17 0.00 6 1 -0.07 -0.11 -0.23 -0.03 -0.17 -0.17 -0.13 -0.11 -0.18 7 1 -0.11 -0.11 -0.19 -0.20 -0.27 -0.20 -0.06 -0.02 -0.17 8 1 -0.11 -0.06 0.36 -0.18 -0.15 0.30 -0.05 0.13 -0.43 9 6 -0.08 0.28 0.00 0.00 -0.00 0.11 0.41 0.08 -0.00 10 17 0.06 -0.04 0.05 -0.09 0.02 -0.07 -0.06 -0.00 -0.03 11 17 0.06 -0.04 -0.05 0.09 -0.02 -0.07 -0.06 -0.00 0.03 12 6 -0.02 -0.02 0.03 0.07 0.11 -0.04 -0.02 -0.02 -0.02 13 1 -0.07 -0.11 0.23 0.03 0.17 -0.17 -0.13 -0.11 0.18 14 1 -0.11 -0.11 0.19 0.20 0.27 -0.20 -0.06 -0.02 0.17 15 1 0.26 0.19 0.04 -0.20 -0.02 -0.04 0.26 0.17 -0.00 13 14 15 A B A Frequencies -- 804.5451 842.4227 976.1725 Red. masses -- 2.5140 3.8540 2.3175 Frc consts -- 0.9588 1.6115 1.3011 IR Inten -- 0.6904 5.0541 25.4074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.18 0.06 0.12 -0.02 0.13 -0.05 -0.08 -0.02 2 1 -0.19 -0.00 0.02 0.15 -0.07 -0.11 -0.16 -0.23 0.14 3 6 0.12 -0.18 0.06 0.12 -0.02 -0.13 0.05 0.08 -0.02 4 6 -0.04 -0.10 -0.01 -0.09 -0.10 -0.10 -0.04 -0.07 -0.09 5 1 -0.15 0.09 -0.04 -0.46 -0.27 -0.11 -0.45 -0.21 -0.09 6 1 -0.47 -0.16 -0.16 -0.14 -0.03 0.05 -0.16 0.02 0.10 7 1 0.16 0.25 0.06 0.02 0.03 0.12 0.11 0.12 0.16 8 1 0.19 0.00 0.02 0.15 -0.07 0.11 0.16 0.23 0.14 9 6 -0.00 -0.00 -0.12 0.05 0.37 -0.00 -0.00 0.00 0.26 10 17 0.01 -0.00 0.01 -0.01 -0.01 -0.00 -0.01 0.00 -0.02 11 17 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 -0.00 -0.02 12 6 0.04 0.10 -0.01 -0.09 -0.10 0.10 0.04 0.07 -0.09 13 1 0.47 0.16 -0.16 -0.14 -0.03 -0.05 0.16 -0.02 0.10 14 1 -0.16 -0.25 0.06 0.02 0.03 -0.12 -0.11 -0.12 0.16 15 1 0.15 -0.09 -0.04 -0.46 -0.27 0.11 0.45 0.21 -0.09 16 17 18 B A B Frequencies -- 977.8055 1035.0312 1114.8327 Red. masses -- 1.1844 1.2755 2.4444 Frc consts -- 0.6672 0.8051 1.7900 IR Inten -- 23.0757 1.6120 10.6723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.05 0.02 0.00 -0.04 -0.14 0.10 2 1 0.13 0.39 0.18 0.02 0.21 0.54 -0.13 -0.12 0.54 3 6 -0.01 -0.01 0.01 -0.05 -0.02 0.00 -0.04 -0.14 -0.10 4 6 0.04 -0.05 0.02 0.06 0.02 -0.04 0.06 0.08 0.06 5 1 -0.08 0.14 -0.01 -0.20 -0.11 -0.03 0.24 0.07 0.06 6 1 -0.34 -0.10 -0.09 0.08 0.11 0.14 0.18 0.03 -0.02 7 1 0.22 0.28 0.06 0.14 0.10 0.16 -0.03 -0.05 -0.07 8 1 0.13 0.39 -0.18 -0.02 -0.21 0.54 -0.13 -0.12 -0.54 9 6 -0.07 0.01 -0.00 0.00 0.00 -0.09 -0.12 0.16 0.00 10 17 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 11 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 12 6 0.04 -0.05 -0.02 -0.06 -0.02 -0.04 0.06 0.08 -0.06 13 1 -0.34 -0.10 0.09 -0.08 -0.11 0.14 0.18 0.03 0.02 14 1 0.22 0.28 -0.06 -0.14 -0.10 0.16 -0.03 -0.05 0.07 15 1 -0.08 0.14 0.01 0.20 0.11 -0.03 0.24 0.07 -0.06 19 20 21 B A B Frequencies -- 1124.0629 1131.5701 1177.0628 Red. masses -- 1.8987 1.6394 1.8993 Frc consts -- 1.4135 1.2368 1.5504 IR Inten -- 8.3003 0.0252 16.2046 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.07 -0.04 0.07 0.10 -0.11 0.02 0.12 2 1 0.08 -0.07 -0.06 -0.03 -0.11 -0.30 -0.17 -0.34 -0.39 3 6 0.11 0.06 -0.07 0.04 -0.07 0.10 -0.11 0.02 -0.12 4 6 -0.08 -0.05 0.09 -0.02 0.06 -0.08 0.08 -0.03 0.04 5 1 0.32 0.24 0.06 -0.18 -0.31 -0.03 0.03 0.18 0.01 6 1 -0.17 -0.22 -0.28 0.30 0.19 0.21 -0.17 -0.07 -0.07 7 1 -0.20 -0.10 -0.28 -0.11 -0.20 0.12 0.20 0.22 0.01 8 1 0.08 -0.07 0.06 0.03 0.11 -0.30 -0.17 -0.34 0.39 9 6 -0.08 -0.02 -0.00 -0.00 0.00 -0.04 0.09 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 6 -0.08 -0.05 -0.09 0.02 -0.06 -0.08 0.08 -0.03 -0.04 13 1 -0.17 -0.22 0.28 -0.30 -0.19 0.21 -0.17 -0.07 0.07 14 1 -0.20 -0.10 0.28 0.11 0.20 0.12 0.20 0.22 -0.01 15 1 0.32 0.24 -0.06 0.18 0.31 -0.03 0.03 0.18 -0.01 22 23 24 A A B Frequencies -- 1196.1654 1251.9818 1362.9855 Red. masses -- 1.7786 1.6072 1.3196 Frc consts -- 1.4993 1.4843 1.4444 IR Inten -- 0.3561 12.8166 1.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.04 -0.02 0.09 -0.05 -0.04 -0.08 0.06 2 1 0.15 -0.24 -0.41 0.24 0.59 -0.24 0.30 0.44 -0.37 3 6 -0.15 -0.00 0.04 0.02 -0.09 -0.05 -0.04 -0.08 -0.06 4 6 0.09 -0.03 -0.01 0.04 0.01 -0.00 -0.03 0.04 0.02 5 1 -0.13 0.07 -0.03 -0.03 -0.03 -0.01 0.16 -0.01 0.04 6 1 -0.17 0.01 0.07 0.03 0.01 0.01 0.19 0.02 -0.01 7 1 0.27 0.24 0.16 0.08 0.05 0.04 -0.06 -0.01 -0.02 8 1 -0.15 0.24 -0.41 -0.24 -0.59 -0.24 0.30 0.44 0.37 9 6 -0.00 0.00 -0.02 0.00 0.00 0.16 0.04 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 6 -0.09 0.03 -0.01 -0.04 -0.01 -0.00 -0.03 0.04 -0.02 13 1 0.17 -0.01 0.07 -0.03 -0.01 0.01 0.19 0.02 0.01 14 1 -0.27 -0.24 0.16 -0.08 -0.05 0.04 -0.06 -0.01 0.02 15 1 0.13 -0.07 -0.03 0.03 0.03 -0.01 0.16 -0.01 -0.04 25 26 27 B A A Frequencies -- 1443.1779 1444.2303 1462.1246 Red. masses -- 1.2436 1.2353 2.4484 Frc consts -- 1.5261 1.5181 3.0839 IR Inten -- 2.2837 0.0002 0.6398 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.09 0.18 -0.10 2 1 -0.03 -0.06 0.05 -0.01 0.01 -0.01 -0.28 -0.46 0.18 3 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.09 -0.18 -0.10 4 6 -0.07 -0.06 -0.04 -0.08 -0.05 -0.04 -0.01 0.06 0.04 5 1 0.33 0.25 -0.04 0.35 0.21 -0.04 0.19 -0.13 0.07 6 1 0.29 0.08 0.25 0.32 0.08 0.24 0.17 -0.04 -0.14 7 1 0.18 0.31 0.18 0.17 0.30 0.20 -0.01 0.04 0.03 8 1 -0.03 -0.06 -0.05 0.01 -0.01 -0.01 0.28 0.46 0.18 9 6 -0.01 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.00 0.13 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 6 -0.07 -0.06 0.04 0.08 0.05 -0.04 0.01 -0.06 0.04 13 1 0.29 0.08 -0.25 -0.32 -0.08 0.24 -0.17 0.04 -0.14 14 1 0.18 0.31 -0.18 -0.17 -0.30 0.20 0.01 -0.04 0.03 15 1 0.33 0.25 0.04 -0.35 -0.21 -0.04 -0.19 0.13 0.07 28 29 30 B A B Frequencies -- 1520.6012 1520.9799 1526.6994 Red. masses -- 1.0430 1.0459 1.0432 Frc consts -- 1.4209 1.4256 1.4327 IR Inten -- 2.9695 8.5252 11.1272 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 -0.00 -0.02 -0.01 0.00 -0.01 0.01 2 1 -0.01 -0.02 -0.00 0.01 0.02 0.01 0.04 0.04 -0.03 3 6 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 -0.01 4 6 -0.01 0.03 -0.03 0.00 0.02 -0.03 0.03 -0.01 -0.02 5 1 0.36 -0.24 0.04 0.34 -0.16 0.02 0.01 0.36 -0.06 6 1 -0.27 -0.02 -0.10 -0.33 0.02 -0.02 -0.26 0.18 0.37 7 1 0.03 -0.14 0.46 -0.00 -0.21 0.45 -0.14 -0.32 0.03 8 1 -0.01 -0.02 0.00 -0.01 -0.02 0.01 0.04 0.04 0.03 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 6 -0.01 0.03 0.03 -0.00 -0.02 -0.03 0.03 -0.01 0.02 13 1 -0.27 -0.02 0.10 0.33 -0.02 -0.02 -0.26 0.18 -0.37 14 1 0.03 -0.14 -0.46 0.00 0.21 0.45 -0.14 -0.32 -0.03 15 1 0.36 -0.24 -0.04 -0.34 0.16 0.02 0.01 0.36 0.06 31 32 33 A B A Frequencies -- 1528.8477 3054.6153 3055.4418 Red. masses -- 1.0817 1.0366 1.0365 Frc consts -- 1.4897 5.6986 5.7014 IR Inten -- 3.1029 39.2550 14.3753 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 -0.00 0.00 2 1 -0.06 -0.06 0.04 0.00 -0.00 0.00 -0.02 0.01 -0.00 3 6 -0.00 -0.04 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 0.03 -0.01 -0.01 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 5 1 -0.04 0.41 -0.06 -0.03 0.05 0.46 -0.03 0.05 0.45 6 1 -0.17 0.19 0.39 -0.00 0.39 -0.19 -0.00 0.39 -0.19 7 1 -0.13 -0.27 -0.06 0.27 -0.15 -0.07 0.27 -0.15 -0.07 8 1 0.06 0.06 0.04 0.00 -0.00 -0.00 0.02 -0.01 -0.00 9 6 0.00 0.00 0.02 -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 6 -0.03 0.01 -0.01 -0.02 -0.03 0.02 0.02 0.03 -0.02 13 1 0.17 -0.19 0.39 -0.00 0.39 0.19 0.00 -0.39 -0.19 14 1 0.13 0.27 -0.06 0.27 -0.15 0.07 -0.27 0.15 -0.07 15 1 0.04 -0.41 -0.06 -0.03 0.05 -0.46 0.03 -0.05 0.45 34 35 36 B A A Frequencies -- 3115.2112 3115.5663 3136.1556 Red. masses -- 1.1026 1.1026 1.0957 Frc consts -- 6.3046 6.3058 6.3493 IR Inten -- 9.2436 29.7059 1.4549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.01 -0.01 2 1 0.01 -0.01 0.00 -0.01 0.00 -0.00 0.38 -0.17 0.09 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.03 -0.01 -0.01 4 6 0.01 0.03 -0.06 0.00 0.03 -0.06 -0.04 0.03 0.01 5 1 -0.03 0.07 0.49 -0.03 0.07 0.49 0.00 -0.01 -0.15 6 1 0.00 -0.45 0.21 0.00 -0.45 0.21 -0.01 -0.16 0.09 7 1 -0.04 0.03 -0.00 -0.03 0.02 -0.01 0.44 -0.23 -0.11 8 1 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.38 0.17 0.09 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 6 0.01 0.03 0.06 -0.00 -0.03 -0.06 0.04 -0.03 0.01 13 1 0.00 -0.45 -0.21 -0.00 0.45 0.21 0.01 0.16 0.09 14 1 -0.04 0.03 0.00 0.03 -0.02 -0.01 -0.44 0.23 -0.11 15 1 -0.03 0.07 -0.49 0.03 -0.07 0.49 -0.00 0.01 -0.15 37 38 39 B A B Frequencies -- 3136.3403 3149.3080 3157.8475 Red. masses -- 1.0976 1.0942 1.0893 Frc consts -- 6.3614 6.3942 6.3999 IR Inten -- 10.5120 1.5226 22.3683 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.04 0.02 -0.01 -0.05 0.02 -0.01 2 1 -0.29 0.13 -0.07 0.50 -0.23 0.11 0.56 -0.26 0.12 3 6 0.02 -0.01 -0.01 0.04 -0.02 -0.01 -0.05 0.02 0.01 4 6 -0.04 0.04 0.01 0.03 -0.03 -0.01 -0.02 0.02 0.01 5 1 0.00 -0.01 -0.16 -0.00 0.01 0.13 0.00 -0.01 -0.10 6 1 -0.01 -0.19 0.10 0.01 0.13 -0.07 -0.00 -0.09 0.05 7 1 0.49 -0.26 -0.12 -0.32 0.17 0.08 0.25 -0.13 -0.06 8 1 -0.29 0.13 0.07 -0.50 0.23 0.11 0.56 -0.26 -0.12 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 6 -0.04 0.04 -0.01 -0.03 0.03 -0.01 -0.02 0.02 -0.01 13 1 -0.01 -0.19 -0.10 -0.01 -0.13 -0.07 -0.00 -0.09 -0.05 14 1 0.49 -0.26 0.12 0.32 -0.17 0.08 0.25 -0.13 0.06 15 1 0.00 -0.01 0.16 0.00 -0.01 0.13 0.00 -0.01 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 1037.362029 1072.872673 1567.806681 X 0.921485 0.000000 -0.388414 Y 0.388414 0.000000 0.921485 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08349 0.08073 0.05525 Rotational constants (GHZ): 1.73974 1.68216 1.15112 Zero-point vibrational energy 313419.9 (Joules/Mol) 74.90916 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 205.76 244.52 245.59 290.93 320.87 (Kelvin) 361.56 409.76 476.82 656.34 722.67 741.89 1132.99 1157.56 1212.06 1404.49 1406.84 1489.18 1604.00 1617.28 1628.08 1693.53 1721.02 1801.32 1961.03 2076.41 2077.93 2103.67 2187.81 2188.35 2196.58 2199.67 4394.91 4396.10 4482.09 4482.61 4512.23 4512.49 4531.15 4543.44 Zero-point correction= 0.119375 (Hartree/Particle) Thermal correction to Energy= 0.127665 Thermal correction to Enthalpy= 0.128609 Thermal correction to Gibbs Free Energy= 0.086924 Sum of electronic and zero-point Energies= -1115.592823 Sum of electronic and thermal Energies= -1115.584534 Sum of electronic and thermal Enthalpies= -1115.583590 Sum of electronic and thermal Free Energies= -1115.625274 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.111 29.247 87.732 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.678 Rotational 0.889 2.981 27.569 Vibrational 78.333 23.285 19.485 Vibration 1 0.616 1.910 2.763 Vibration 2 0.625 1.879 2.436 Vibration 3 0.626 1.879 2.428 Vibration 4 0.639 1.837 2.113 Vibration 5 0.649 1.806 1.934 Vibration 6 0.663 1.761 1.721 Vibration 7 0.683 1.702 1.505 Vibration 8 0.714 1.613 1.253 Vibration 9 0.814 1.347 0.777 Vibration 10 0.858 1.245 0.652 Vibration 11 0.871 1.215 0.620 Q Log10(Q) Ln(Q) Total Bot 0.104130D-39 -39.982426 -92.062938 Total V=0 0.844054D+15 14.926370 34.369238 Vib (Bot) 0.691192D-53 -53.160401 -122.406347 Vib (Bot) 1 0.142069D+01 0.152499 0.351143 Vib (Bot) 2 0.118581D+01 0.074016 0.170428 Vib (Bot) 3 0.118037D+01 0.072019 0.165830 Vib (Bot) 4 0.985260D+00 -0.006449 -0.014850 Vib (Bot) 5 0.885827D+00 -0.052651 -0.121233 Vib (Bot) 6 0.776168D+00 -0.110044 -0.253386 Vib (Bot) 7 0.673366D+00 -0.171749 -0.395466 Vib (Bot) 8 0.563312D+00 -0.249251 -0.573921 Vib (Bot) 9 0.374028D+00 -0.427096 -0.983425 Vib (Bot) 10 0.326553D+00 -0.486046 -1.119163 Vib (Bot) 11 0.314286D+00 -0.502675 -1.157453 Vib (V=0) 0.560267D+02 1.748395 4.025829 Vib (V=0) 1 0.200611D+01 0.302354 0.696196 Vib (V=0) 2 0.178692D+01 0.252104 0.580491 Vib (V=0) 3 0.178190D+01 0.250884 0.577683 Vib (V=0) 4 0.160487D+01 0.205440 0.473042 Vib (V=0) 5 0.151720D+01 0.181042 0.416865 Vib (V=0) 6 0.142327D+01 0.153289 0.352960 Vib (V=0) 7 0.133870D+01 0.126684 0.291701 Vib (V=0) 8 0.125321D+01 0.098023 0.225706 Vib (V=0) 9 0.112442D+01 0.050928 0.117265 Vib (V=0) 10 0.109719D+01 0.040282 0.092753 Vib (V=0) 11 0.109057D+01 0.037654 0.086702 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637197D+08 7.804274 17.970005 Rotational 0.236429D+06 5.373701 12.373404 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021559 -0.000020962 -0.000017341 2 1 0.000004457 0.000004875 -0.000000179 3 6 0.000025154 0.000001409 0.000023878 4 6 -0.000005539 0.000003201 -0.000008080 5 1 0.000000615 -0.000002224 0.000000960 6 1 0.000000226 -0.000001977 0.000000906 7 1 0.000000116 -0.000000509 0.000001790 8 1 -0.000005778 0.000002309 -0.000002223 9 6 0.000000820 -0.000004457 0.000001490 10 17 -0.000005469 0.000004235 -0.000010722 11 17 0.000002636 0.000011173 0.000005571 12 6 0.000003317 0.000008881 0.000004041 13 1 0.000000519 -0.000002076 0.000000449 14 1 0.000000246 -0.000001462 -0.000001131 15 1 0.000000238 -0.000002416 0.000000592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025154 RMS 0.000008282 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012679 RMS 0.000003645 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 --- 0.00146 0.00149 0.01684 0.01961 0.02166 Eigenvalues --- 0.02807 0.03037 0.04629 0.04687 0.04736 Eigenvalues --- 0.04753 0.05952 0.06400 0.06589 0.10687 Eigenvalues --- 0.11335 0.12671 0.12837 0.13115 0.14910 Eigenvalues --- 0.15188 0.15608 0.15874 0.16896 0.21580 Eigenvalues --- 0.23867 0.24081 0.24457 0.27677 0.31551 Eigenvalues --- 0.31623 0.33690 0.33711 0.34165 0.34202 Eigenvalues --- 0.34974 0.35022 0.35176 0.35212 Angle between quadratic step and forces= 69.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011187 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.53D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R2 2.88628 0.00001 0.00000 0.00002 0.00002 2.88630 R3 2.84450 0.00001 0.00000 0.00002 0.00002 2.84452 R4 2.85984 -0.00001 0.00000 -0.00004 -0.00004 2.85980 R5 2.85984 -0.00001 0.00000 -0.00004 -0.00004 2.85980 R6 2.05904 0.00000 0.00000 0.00001 0.00001 2.05904 R7 2.84450 0.00001 0.00000 0.00002 0.00002 2.84452 R8 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 R9 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 R10 2.06615 0.00000 0.00000 0.00000 0.00000 2.06616 R11 3.37648 0.00001 0.00000 0.00006 0.00006 3.37653 R12 3.37648 0.00001 0.00000 0.00006 0.00006 3.37653 R13 2.07093 -0.00000 0.00000 -0.00000 -0.00000 2.07093 R14 2.06615 0.00000 0.00000 0.00000 0.00000 2.06616 R15 2.07142 0.00000 0.00000 0.00001 0.00001 2.07143 A1 1.99423 -0.00001 0.00000 -0.00009 -0.00009 1.99414 A2 1.96232 -0.00000 0.00000 -0.00011 -0.00011 1.96221 A3 1.99280 0.00000 0.00000 0.00002 0.00002 1.99282 A4 2.13829 0.00001 0.00000 0.00007 0.00007 2.13836 A5 2.14958 0.00000 0.00000 0.00009 0.00009 2.14966 A6 2.13829 0.00001 0.00000 0.00007 0.00007 2.13836 A7 1.99423 -0.00001 0.00000 -0.00009 -0.00009 1.99414 A8 1.99280 0.00000 0.00000 0.00002 0.00002 1.99282 A9 2.14958 0.00000 0.00000 0.00009 0.00009 2.14966 A10 1.96232 -0.00000 0.00000 -0.00011 -0.00011 1.96221 A11 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A12 1.93658 0.00000 0.00000 0.00001 0.00001 1.93659 A13 1.94977 0.00000 0.00000 0.00002 0.00002 1.94978 A14 1.88498 -0.00000 0.00000 -0.00002 -0.00002 1.88497 A15 1.88717 -0.00000 0.00000 -0.00001 -0.00001 1.88716 A16 1.88399 -0.00000 0.00000 0.00001 0.00001 1.88400 A17 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A18 2.06620 0.00000 0.00000 0.00001 0.00001 2.06621 A19 2.06620 0.00000 0.00000 0.00001 0.00001 2.06621 A20 2.09091 -0.00000 0.00000 -0.00000 -0.00000 2.09091 A21 1.94271 -0.00000 0.00000 -0.00001 -0.00001 1.94269 A22 1.93658 0.00000 0.00000 0.00001 0.00001 1.93659 A23 1.94977 0.00000 0.00000 0.00002 0.00002 1.94978 A24 1.91935 -0.00000 0.00000 -0.00001 -0.00001 1.91934 A25 1.88399 -0.00000 0.00000 0.00001 0.00001 1.88400 A26 1.88498 -0.00000 0.00000 -0.00002 -0.00002 1.88497 A27 1.88717 -0.00000 0.00000 -0.00001 -0.00001 1.88716 D1 0.16487 0.00000 0.00000 0.00017 0.00017 0.16504 D2 2.69720 0.00000 0.00000 0.00017 0.00017 2.69737 D3 -2.36746 0.00000 0.00000 0.00016 0.00016 -2.36730 D4 0.16487 0.00000 0.00000 0.00017 0.00017 0.16504 D5 -2.55144 0.00000 0.00000 -0.00004 -0.00004 -2.55148 D6 -0.07721 -0.00000 0.00000 -0.00005 -0.00005 -0.07726 D7 -0.05486 0.00000 0.00000 -0.00004 -0.00004 -0.05490 D8 2.41937 -0.00000 0.00000 -0.00005 -0.00005 2.41932 D9 1.05281 -0.00000 0.00000 -0.00021 -0.00021 1.05260 D10 -3.12713 0.00000 0.00000 -0.00018 -0.00018 -3.12731 D11 -1.03156 0.00000 0.00000 -0.00019 -0.00019 -1.03175 D12 -2.69760 -0.00000 0.00000 -0.00024 -0.00024 -2.69783 D13 -0.59435 -0.00000 0.00000 -0.00021 -0.00021 -0.59456 D14 1.50122 -0.00000 0.00000 -0.00022 -0.00022 1.50100 D15 -1.43379 0.00000 0.00000 -0.00016 -0.00016 -1.43395 D16 0.66946 0.00000 0.00000 -0.00014 -0.00014 0.66932 D17 2.76502 0.00000 0.00000 -0.00014 -0.00014 2.76488 D18 1.50122 -0.00000 0.00000 -0.00022 -0.00022 1.50100 D19 -2.69760 -0.00000 0.00000 -0.00024 -0.00024 -2.69783 D20 -0.59435 -0.00000 0.00000 -0.00021 -0.00021 -0.59456 D21 -1.03156 0.00000 0.00000 -0.00019 -0.00019 -1.03175 D22 1.05281 -0.00000 0.00000 -0.00021 -0.00021 1.05260 D23 -3.12713 0.00000 0.00000 -0.00018 -0.00018 -3.12731 D24 2.76502 0.00000 0.00000 -0.00014 -0.00014 2.76488 D25 -1.43379 0.00000 0.00000 -0.00016 -0.00016 -1.43395 D26 0.66946 0.00000 0.00000 -0.00014 -0.00014 0.66932 D27 2.41937 -0.00000 0.00000 -0.00005 -0.00005 2.41932 D28 -0.05486 0.00000 0.00000 -0.00004 -0.00004 -0.05490 D29 -0.07721 -0.00000 0.00000 -0.00005 -0.00005 -0.07726 D30 -2.55144 0.00000 0.00000 -0.00004 -0.00004 -2.55148 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000390 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-4.880584D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0896 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5274 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5052 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5134 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5134 -DE/DX = 0.0 ! ! R6 R(3,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,9) 1.5052 -DE/DX = 0.0 ! ! R8 R(4,5) 1.0961 -DE/DX = 0.0 ! ! R9 R(4,6) 1.0959 -DE/DX = 0.0 ! ! R10 R(4,7) 1.0934 -DE/DX = 0.0 ! ! R11 R(9,10) 1.7868 -DE/DX = 0.0 ! ! R12 R(9,11) 1.7868 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0934 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0961 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.261 -DE/DX = 0.0 ! ! A2 A(2,1,9) 112.4326 -DE/DX = 0.0 ! ! A3 A(2,1,12) 114.1792 -DE/DX = 0.0 ! ! A4 A(3,1,12) 122.5148 -DE/DX = 0.0 ! ! A5 A(9,1,12) 123.1616 -DE/DX = 0.0 ! ! A6 A(1,3,4) 122.5148 -DE/DX = 0.0 ! ! A7 A(1,3,8) 114.261 -DE/DX = 0.0 ! ! A8 A(4,3,8) 114.1792 -DE/DX = 0.0 ! ! A9 A(4,3,9) 123.1616 -DE/DX = 0.0 ! ! A10 A(8,3,9) 112.4326 -DE/DX = 0.0 ! ! A11 A(3,4,5) 109.9704 -DE/DX = 0.0 ! ! A12 A(3,4,6) 110.9581 -DE/DX = 0.0 ! ! A13 A(3,4,7) 111.7134 -DE/DX = 0.0 ! ! A14 A(5,4,6) 108.0016 -DE/DX = 0.0 ! ! A15 A(5,4,7) 108.1267 -DE/DX = 0.0 ! ! A16 A(6,4,7) 107.9444 -DE/DX = 0.0 ! ! A17 A(1,9,10) 119.8002 -DE/DX = 0.0 ! ! A18 A(1,9,11) 118.3845 -DE/DX = 0.0 ! ! A19 A(3,9,10) 118.3845 -DE/DX = 0.0 ! ! A20 A(3,9,11) 119.8002 -DE/DX = 0.0 ! ! A21 A(10,9,11) 111.3088 -DE/DX = 0.0 ! ! A22 A(1,12,13) 110.9581 -DE/DX = 0.0 ! ! A23 A(1,12,14) 111.7134 -DE/DX = 0.0 ! ! A24 A(1,12,15) 109.9704 -DE/DX = 0.0 ! ! A25 A(13,12,14) 107.9444 -DE/DX = 0.0 ! ! A26 A(13,12,15) 108.0016 -DE/DX = 0.0 ! ! A27 A(14,12,15) 108.1267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 9.4463 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 154.5381 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -135.6456 -DE/DX = 0.0 ! ! D4 D(12,1,3,8) 9.4463 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -146.187 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) -4.4238 -DE/DX = 0.0 ! ! D7 D(12,1,9,10) -3.1433 -DE/DX = 0.0 ! ! D8 D(12,1,9,11) 138.6199 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) 60.3216 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) -179.1713 -DE/DX = 0.0 ! ! D11 D(2,1,12,15) -59.1042 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -154.5609 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -34.0538 -DE/DX = 0.0 ! ! D14 D(3,1,12,15) 86.0133 -DE/DX = 0.0 ! ! D15 D(9,1,12,13) -82.1501 -DE/DX = 0.0 ! ! D16 D(9,1,12,14) 38.357 -DE/DX = 0.0 ! ! D17 D(9,1,12,15) 158.4241 -DE/DX = 0.0 ! ! D18 D(1,3,4,5) 86.0133 -DE/DX = 0.0 ! ! D19 D(1,3,4,6) -154.5609 -DE/DX = 0.0 ! ! D20 D(1,3,4,7) -34.0538 -DE/DX = 0.0 ! ! D21 D(8,3,4,5) -59.1042 -DE/DX = 0.0 ! ! D22 D(8,3,4,6) 60.3216 -DE/DX = 0.0 ! ! D23 D(8,3,4,7) -179.1713 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) 158.4241 -DE/DX = 0.0 ! ! D25 D(9,3,4,6) -82.1501 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) 38.357 -DE/DX = 0.0 ! ! D27 D(4,3,9,10) 138.6199 -DE/DX = 0.0 ! ! D28 D(4,3,9,11) -3.1433 -DE/DX = 0.0 ! ! D29 D(8,3,9,10) -4.4238 -DE/DX = 0.0 ! ! D30 D(8,3,9,11) -146.187 -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 0.105475D+01 0.268091D+01 0.894257D+01 x 0.181198D+00 0.460559D+00 0.153626D+01 y -0.985456D+00 -0.250478D+01 -0.835504D+01 z 0.329466D+00 0.837419D+00 0.279333D+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 0.706010D+02 0.104620D+02 0.116405D+02 aniso 0.149050D+02 0.220869D+01 0.245750D+01 xx 0.679561D+02 0.100701D+02 0.112044D+02 yx 0.141385D+01 0.209511D+00 0.233113D+00 yy 0.745233D+02 0.110432D+02 0.122872D+02 zx 0.774484D+01 0.114767D+01 0.127695D+01 zy -0.256046D+00 -0.379421D-01 -0.422163D-01 zz 0.693236D+02 0.102727D+02 0.114299D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.04705246 -0.08990571 0.14285983 1 -0.35327261 1.90376717 0.55654151 6 2.72647931 -0.88873774 0.14285983 6 4.82171073 0.83173611 1.05316010 1 5.04609006 0.64920498 3.10428301 1 6.62574852 0.33577512 0.16533283 1 4.42443272 2.81334857 0.62378365 1 3.03269947 -2.88241062 0.55654151 6 1.33971343 -0.48932173 -2.30837424 17 0.63743818 -3.18720252 -4.21332533 17 2.04198867 2.20855907 -4.21332533 6 -2.14228387 -1.81037956 1.05316010 1 -3.94632166 -1.31441857 0.16533283 1 -1.74500587 -3.79199202 0.62378365 1 -2.36666321 -1.62784843 3.10428301 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105475D+01 0.268091D+01 0.894257D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105475D+01 0.268091D+01 0.894257D+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 0.706010D+02 0.104620D+02 0.116405D+02 aniso 0.149050D+02 0.220869D+01 0.245750D+01 xx 0.658423D+02 0.975682D+01 0.108559D+02 yx 0.742941D+01 0.110093D+01 0.122494D+01 yy 0.716117D+02 0.106118D+02 0.118072D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.743489D+02 0.110174D+02 0.122585D+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 trans-2-butene adduct S,S\\0,1\C,-0.01717 06809,-0.0896074924,-0.0165587701\H,-0.0089346384,0.0393156719,1.06535 1422\C,1.3658137058,-0.0516552614,-0.6636464836\C,2.6437310337,-0.0612 54241,0.1469683771\H,2.9344479504,-1.0931726527,0.3753665695\H,3.46410 9269,0.4065711899,-0.4089956229\H,2.5274434683,0.4764553226,1.09183996 28\H,1.432791806,-0.5896354498,-1.608797228\C,0.451484152,1.1412841516 ,-0.7452806062\Cl,-0.2595681614,1.5596080937,-2.3301780891\Cl,0.816184 9849,2.6066153409,0.20985716\C,-1.1295804288,-0.9801322887,-0.52623654 07\H,-2.1113802827,-0.5700557115,-0.2637802591\H,-1.0913605719,-1.0932 655244,-1.6130561208\H,-1.0473694213,-1.9764067321,-0.0765519267\\Vers ion=ES64L-G16RevC.01\State=1-A\HF=-1115.7121987\RMSD=2.293e-09\RMSF=8. 282e-06\ZeroPoint=0.1193753\Thermal=0.1276648\ETot=-1115.5845339\HTot= -1115.5835897\GTot=-1115.6252742\Dipole=0.1811977,-0.9854558,0.329466\ DipoleDeriv=0.0037135,-0.0184294,-0.0036089,-0.0884377,0.021024,0.0351 113,0.025733,0.0352319,-0.060102,0.0111243,-0.0497281,-0.0421294,-0.03 08265,0.0288231,-0.0052938,0.0025416,-0.018798,-0.0714938,-0.032176,0. 010204,0.0061084,0.08369,-0.0092892,-0.0596656,-0.0128313,-0.0578735,0 .0061008,0.1115964,-0.0201583,-0.0135711,0.0263888,0.0762826,0.0257319 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HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 7 minutes 14.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 36.6 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 3 07:29:09 2021.