Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/550812/Gau-20813.inp" -scrdir="/scratch/webmo-13362/550812/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 20814. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 27-Nov-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=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; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- C5H8Cl2 trans 2-butene + CCl2 TS -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 3 B4 2 A3 1 D2 0 H 5 B5 3 A4 2 D3 0 H 5 B6 3 A5 2 D4 0 H 5 B7 3 A6 2 D5 0 H 2 B8 3 A7 4 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 C 2 B12 3 A11 4 D10 0 Cl 13 B13 2 A12 3 D11 0 Cl 13 B14 14 A13 2 D12 0 Variables: B1 1.49053 B2 1.35616 B3 1.08956 B4 1.50692 B5 1.09783 B6 1.0945 B7 1.09357 B8 1.09059 B9 1.09778 B10 1.09378 B11 1.10222 B12 2.70837 B13 1.79313 B14 1.80332 A1 125.47277 A2 117.71372 A3 123.66594 A4 109.71352 A5 111.59938 A6 110.73484 A7 117.99465 A8 110.66 A9 112.17986 A10 110.7495 A11 53.03601 A12 94.0282 A13 108.00084 D1 8.46268 D2 167.63817 D3 -93.53491 D4 26.1274 D5 147.19963 D6 -175.98941 D7 -134.73088 D8 -13.09407 D9 107.31645 D10 95.24044 D11 -125.79953 D12 96.04807 Add virtual bond connecting atoms C13 and C3 Dist= 4.12D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4905 estimate D2E/DX2 ! ! R2 R(1,10) 1.0978 estimate D2E/DX2 ! ! R3 R(1,11) 1.0938 estimate D2E/DX2 ! ! R4 R(1,12) 1.1022 estimate D2E/DX2 ! ! R5 R(2,3) 1.3562 estimate D2E/DX2 ! ! R6 R(2,9) 1.0906 estimate D2E/DX2 ! ! R7 R(3,4) 1.0896 estimate D2E/DX2 ! ! R8 R(3,5) 1.5069 estimate D2E/DX2 ! ! R9 R(3,13) 2.1811 estimate D2E/DX2 ! ! R10 R(5,6) 1.0978 estimate D2E/DX2 ! ! R11 R(5,7) 1.0945 estimate D2E/DX2 ! ! R12 R(5,8) 1.0936 estimate D2E/DX2 ! ! R13 R(13,14) 1.7931 estimate D2E/DX2 ! ! R14 R(13,15) 1.8033 estimate D2E/DX2 ! ! A1 A(2,1,10) 110.66 estimate D2E/DX2 ! ! A2 A(2,1,11) 112.1799 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.7495 estimate D2E/DX2 ! ! A4 A(10,1,11) 108.7408 estimate D2E/DX2 ! ! A5 A(10,1,12) 106.5678 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.7332 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.4728 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.3937 estimate D2E/DX2 ! ! A9 A(3,2,9) 117.9947 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.7137 estimate D2E/DX2 ! ! A11 A(2,3,5) 123.6659 estimate D2E/DX2 ! ! A12 A(2,3,13) 97.175 estimate D2E/DX2 ! ! A13 A(4,3,5) 115.5228 estimate D2E/DX2 ! ! A14 A(4,3,13) 91.2686 estimate D2E/DX2 ! ! A15 A(5,3,13) 98.7779 estimate D2E/DX2 ! ! A16 A(3,5,6) 109.7135 estimate D2E/DX2 ! ! A17 A(3,5,7) 111.5994 estimate D2E/DX2 ! ! A18 A(3,5,8) 110.7348 estimate D2E/DX2 ! ! A19 A(6,5,7) 107.9988 estimate D2E/DX2 ! ! A20 A(6,5,8) 108.1178 estimate D2E/DX2 ! ! A21 A(7,5,8) 108.5702 estimate D2E/DX2 ! ! A22 A(3,13,14) 110.5396 estimate D2E/DX2 ! ! A23 A(3,13,15) 110.9386 estimate D2E/DX2 ! ! A24 A(14,13,15) 108.0008 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -134.7309 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 49.6576 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -13.0941 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 171.2944 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 107.3165 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -68.295 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 8.4627 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 167.6382 estimate D2E/DX2 ! ! D9 D(1,2,3,13) -86.7778 estimate D2E/DX2 ! ! D10 D(9,2,3,4) -175.9894 estimate D2E/DX2 ! ! D11 D(9,2,3,5) -16.8139 estimate D2E/DX2 ! ! D12 D(9,2,3,13) 88.7702 estimate D2E/DX2 ! ! D13 D(2,3,5,6) -93.5349 estimate D2E/DX2 ! ! D14 D(2,3,5,7) 26.1274 estimate D2E/DX2 ! ! D15 D(2,3,5,8) 147.1996 estimate D2E/DX2 ! ! D16 D(4,3,5,6) 66.0537 estimate D2E/DX2 ! ! D17 D(4,3,5,7) -174.284 estimate D2E/DX2 ! ! D18 D(4,3,5,8) -53.2117 estimate D2E/DX2 ! ! D19 D(13,3,5,6) 161.7095 estimate D2E/DX2 ! ! D20 D(13,3,5,7) -78.6282 estimate D2E/DX2 ! ! D21 D(13,3,5,8) 42.444 estimate D2E/DX2 ! ! D22 D(2,3,13,14) 59.7675 estimate D2E/DX2 ! ! D23 D(2,3,13,15) -60.0149 estimate D2E/DX2 ! ! D24 D(4,3,13,14) -58.3725 estimate D2E/DX2 ! ! D25 D(4,3,13,15) -178.1548 estimate D2E/DX2 ! ! D26 D(5,3,13,14) -174.4447 estimate D2E/DX2 ! ! D27 D(5,3,13,15) 65.773 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= 75 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.490529 3 6 0 1.104443 0.000000 2.277529 4 1 0 2.070762 0.141951 1.794593 5 6 0 1.073805 0.268502 3.760021 6 1 0 1.257644 1.334533 3.947167 7 1 0 0.103544 0.010972 4.196153 8 1 0 1.849938 -0.305722 4.273613 9 1 0 -0.974044 -0.074752 1.975337 10 1 0 -0.722905 0.729728 -0.387319 11 1 0 0.986509 0.229460 -0.412919 12 1 0 -0.306795 -0.984010 -0.390498 13 6 0 1.396889 -2.160604 2.336558 14 17 0 1.642107 -2.807704 0.682340 15 17 0 -0.038647 -2.985962 3.050703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490529 0.000000 3 C 2.531192 1.356158 0.000000 4 H 2.743860 2.097775 1.089564 0.000000 5 C 3.919554 2.525023 1.506922 2.207452 0.000000 6 H 4.352329 3.065569 2.142927 2.591714 1.097835 7 H 4.197445 2.707627 2.164033 3.107184 1.094504 8 H 4.666852 3.355785 2.152575 2.528777 1.093570 9 H 2.203702 1.090590 2.101670 3.057853 2.737992 10 H 1.097776 2.140423 3.312570 3.593160 4.543272 11 H 1.093779 2.156146 2.702789 2.460969 4.174035 12 H 1.102220 2.144915 3.174624 3.419823 4.549906 13 C 3.475487 2.708370 2.181104 2.459591 2.833934 14 Cl 3.323448 3.351550 3.273670 3.181402 4.388408 15 Cl 4.268987 3.369214 3.289441 3.976337 3.511725 6 7 8 9 10 6 H 0.000000 7 H 1.773627 0.000000 8 H 1.774209 1.776566 0.000000 9 H 3.294636 2.469933 3.648328 0.000000 10 H 4.803762 4.712520 5.423649 2.508466 0.000000 11 H 4.506112 4.697968 4.795363 3.104847 1.781297 12 H 5.161244 4.711235 5.183194 2.620905 1.763536 13 C 3.850899 3.137925 2.719930 3.178455 4.501894 14 Cl 5.288197 4.760146 4.381820 3.998138 4.387582 15 Cl 4.598988 3.211524 3.499421 3.241376 5.108283 11 12 13 14 15 11 H 0.000000 12 H 1.773598 0.000000 13 C 3.666120 3.423995 0.000000 14 Cl 3.294506 2.876640 1.793128 0.000000 15 Cl 4.835965 3.990184 1.803325 2.909613 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485541 1.901084 0.810584 2 6 0 1.558167 0.423674 0.627110 3 6 0 1.478631 -0.226774 -0.560221 4 1 0 1.492931 0.374019 -1.469062 5 6 0 1.820783 -1.683368 -0.739326 6 1 0 2.868947 -1.781999 -1.050558 7 1 0 1.689844 -2.245311 0.190735 8 1 0 1.192709 -2.136517 -1.511384 9 1 0 1.611518 -0.175765 1.536623 10 1 0 2.268516 2.244843 1.498982 11 1 0 1.588001 2.440205 -0.135568 12 1 0 0.522046 2.191870 1.260038 13 6 0 -0.695387 -0.383289 -0.640003 14 17 0 -1.444793 1.245517 -0.613733 15 17 0 -1.327026 -1.310182 0.772046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6908723 1.4093240 0.9877171 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 422.2413276189 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 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. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1115.61274701 A.U. after 17 cycles NFock= 17 Conv=0.29D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55522-101.55036 -10.31554 -10.22065 -10.21815 Alpha occ. eigenvalues -- -10.19764 -10.18883 -9.47223 -9.46739 -7.23503 Alpha occ. eigenvalues -- -7.23035 -7.22773 -7.22586 -7.22270 -7.22107 Alpha occ. eigenvalues -- -0.88802 -0.82134 -0.81969 -0.74484 -0.66089 Alpha occ. eigenvalues -- -0.58617 -0.56556 -0.46191 -0.46058 -0.44281 Alpha occ. eigenvalues -- -0.42934 -0.41958 -0.38963 -0.37698 -0.37509 Alpha occ. eigenvalues -- -0.37133 -0.35886 -0.32191 -0.30303 -0.28887 Alpha occ. eigenvalues -- -0.22364 Alpha virt. eigenvalues -- -0.09234 -0.00662 0.03851 0.05159 0.10687 Alpha virt. eigenvalues -- 0.10782 0.11854 0.15241 0.16531 0.16642 Alpha virt. eigenvalues -- 0.17624 0.17974 0.22451 0.28313 0.33002 Alpha virt. eigenvalues -- 0.38088 0.38662 0.41035 0.42125 0.43095 Alpha virt. eigenvalues -- 0.44699 0.47476 0.48982 0.50028 0.51762 Alpha virt. eigenvalues -- 0.53771 0.56674 0.58890 0.59182 0.63548 Alpha virt. eigenvalues -- 0.65028 0.69246 0.70571 0.72747 0.74037 Alpha virt. eigenvalues -- 0.75800 0.79022 0.79982 0.83255 0.84530 Alpha virt. eigenvalues -- 0.85500 0.86503 0.87123 0.87714 0.88478 Alpha virt. eigenvalues -- 0.88883 0.90704 0.90777 0.91144 0.91902 Alpha virt. eigenvalues -- 0.96808 0.97374 0.99957 1.02398 1.06178 Alpha virt. eigenvalues -- 1.08233 1.16112 1.19546 1.23977 1.36360 Alpha virt. eigenvalues -- 1.39633 1.46230 1.52894 1.61386 1.72848 Alpha virt. eigenvalues -- 1.77189 1.77637 1.82476 1.86491 1.93605 Alpha virt. eigenvalues -- 1.94769 1.97421 2.03549 2.07225 2.09705 Alpha virt. eigenvalues -- 2.16738 2.21485 2.24080 2.27668 2.28983 Alpha virt. eigenvalues -- 2.34423 2.38818 2.47249 2.63118 2.78721 Alpha virt. eigenvalues -- 2.88805 3.97672 4.15628 4.20644 4.27779 Alpha virt. eigenvalues -- 4.30637 4.39358 4.48146 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103064 0.380991 -0.036937 -0.009447 0.005377 -0.000160 2 C 0.380991 4.907002 0.606481 -0.050046 -0.039545 -0.002882 3 C -0.036937 0.606481 4.892540 0.375423 0.371000 -0.030212 4 H -0.009447 -0.050046 0.375423 0.564983 -0.044340 -0.001189 5 C 0.005377 -0.039545 0.371000 -0.044340 5.102169 0.366833 6 H -0.000160 -0.002882 -0.030212 -0.001189 0.366833 0.562559 7 H 0.000087 -0.005205 -0.035086 0.004255 0.376720 -0.027804 8 H -0.000153 0.002814 -0.028612 -0.001802 0.361403 -0.028977 9 H -0.051686 0.367657 -0.045392 0.006145 -0.009180 0.000158 10 H 0.364308 -0.027424 0.002371 0.000045 -0.000176 0.000017 11 H 0.378588 -0.035990 -0.005241 0.006145 0.000071 0.000006 12 H 0.358173 -0.032373 -0.002802 0.000194 -0.000103 -0.000005 13 C -0.002358 0.000621 0.071134 -0.016032 -0.029672 0.002011 14 Cl -0.001999 -0.008752 -0.016433 0.001682 0.001718 -0.000060 15 Cl 0.000047 -0.004996 -0.018966 0.001338 0.001042 -0.000063 7 8 9 10 11 12 1 C 0.000087 -0.000153 -0.051686 0.364308 0.378588 0.358173 2 C -0.005205 0.002814 0.367657 -0.027424 -0.035990 -0.032373 3 C -0.035086 -0.028612 -0.045392 0.002371 -0.005241 -0.002802 4 H 0.004255 -0.001802 0.006145 0.000045 0.006145 0.000194 5 C 0.376720 0.361403 -0.009180 -0.000176 0.000071 -0.000103 6 H -0.027804 -0.028977 0.000158 0.000017 0.000006 -0.000005 7 H 0.543354 -0.026170 0.006010 -0.000003 0.000011 0.000004 8 H -0.026170 0.537783 0.000136 -0.000001 -0.000005 0.000014 9 H 0.006010 0.000136 0.571835 -0.002592 0.004357 0.000466 10 H -0.000003 -0.000001 -0.002592 0.555508 -0.027595 -0.031285 11 H 0.000011 -0.000005 0.004357 -0.027595 0.540330 -0.027669 12 H 0.000004 0.000014 0.000466 -0.031285 -0.027669 0.546132 13 C -0.001944 0.008654 -0.001655 0.000226 -0.000178 -0.001933 14 Cl 0.000031 -0.000176 0.000021 0.000242 -0.000191 0.008008 15 Cl 0.003225 -0.001700 0.002169 -0.000048 0.000023 0.000790 13 14 15 1 C -0.002358 -0.001999 0.000047 2 C 0.000621 -0.008752 -0.004996 3 C 0.071134 -0.016433 -0.018966 4 H -0.016032 0.001682 0.001338 5 C -0.029672 0.001718 0.001042 6 H 0.002011 -0.000060 -0.000063 7 H -0.001944 0.000031 0.003225 8 H 0.008654 -0.000176 -0.001700 9 H -0.001655 0.000021 0.002169 10 H 0.000226 0.000242 -0.000048 11 H -0.000178 -0.000191 0.000023 12 H -0.001933 0.008008 0.000790 13 C 5.953069 0.102111 0.102460 14 Cl 0.102111 16.992886 -0.069807 15 Cl 0.102460 -0.069807 17.009263 Mulliken charges: 1 1 C -0.487893 2 C -0.058354 3 C -0.099267 4 H 0.162646 5 C -0.463317 6 H 0.159768 7 H 0.162514 8 H 0.176792 9 H 0.151551 10 H 0.166406 11 H 0.167337 12 H 0.182389 13 C -0.186513 14 Cl -0.009280 15 Cl -0.024778 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028239 2 C 0.093197 3 C 0.063379 5 C 0.035756 13 C -0.186513 14 Cl -0.009280 15 Cl -0.024778 Electronic spatial extent (au): = 1275.0192 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7042 Y= 0.6868 Z= 0.5958 Tot= 2.8529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.3796 YY= -55.9938 ZZ= -56.2666 XY= -0.0481 XZ= 0.0093 YZ= 0.9132 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1663 YY= 0.2195 ZZ= -0.0533 XY= -0.0481 XZ= 0.0093 YZ= 0.9132 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.5484 YYY= 5.2018 ZZZ= 5.4076 XYY= 1.1876 XXY= 0.3596 XXZ= 0.4117 XZZ= 1.5403 YZZ= 0.4896 YYZ= 2.3052 XYZ= 1.4291 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -786.7827 YYYY= -635.8110 ZZZZ= -254.9292 XXXY= -3.3978 XXXZ= -1.7639 YYYX= -2.5446 YYYZ= -8.2739 ZZZX= -2.9150 ZZZY= -8.7255 XXYY= -228.7869 XXZZ= -166.3700 YYZZ= -144.0771 XXYZ= 0.6577 YYXZ= -0.5493 ZZXY= 3.5502 N-N= 4.222413276189D+02 E-N=-3.483171994859D+03 KE= 1.110943842679D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000009179 -0.000006290 -0.000045098 2 6 -0.007672139 -0.003101332 -0.005623046 3 6 0.009513588 0.001325968 0.006841941 4 1 0.000002449 -0.000010922 0.000009710 5 6 0.000008491 0.000047207 -0.000048900 6 1 0.000008646 -0.000006066 0.000005548 7 1 -0.000033830 -0.000025799 0.000028118 8 1 0.000003153 -0.000008590 0.000001235 9 1 0.000008361 -0.000018625 0.000001752 10 1 0.000007649 0.000004060 0.000002080 11 1 0.000000759 0.000001009 0.000003078 12 1 0.000003238 -0.000003712 0.000001993 13 6 -0.001820726 0.001783056 -0.001234562 14 17 -0.000008142 0.000020413 0.000049585 15 17 -0.000012317 -0.000000377 0.000006566 ------------------------------------------------------------------- Cartesian Forces: Max 0.009513588 RMS 0.002343831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009523369 RMS 0.001367112 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00674 0.00891 0.01800 0.02669 Eigenvalues --- 0.03410 0.05575 0.05684 0.05887 0.06192 Eigenvalues --- 0.06739 0.07130 0.07403 0.09306 0.14458 Eigenvalues --- 0.15967 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18299 0.22007 0.25000 Eigenvalues --- 0.25000 0.25856 0.26666 0.31662 0.33392 Eigenvalues --- 0.33438 0.33923 0.33929 0.34297 0.34380 Eigenvalues --- 0.34403 0.34745 0.34863 0.53732 Eigenvectors required to have negative eigenvalues: D23 D27 D22 D25 D26 1 0.40825 0.40825 0.40825 0.40825 0.40825 D24 D17 D16 D20 D2 1 0.40825 0.00000 0.00000 0.00000 -0.00000 RFO step: Lambda0=2.300010323D-03 Lambda=-4.52890066D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02610597 RMS(Int)= 0.00022365 Iteration 2 RMS(Cart)= 0.00029936 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81669 0.00004 0.00000 0.00011 0.00011 2.81680 R2 2.07450 -0.00000 0.00000 -0.00001 -0.00001 2.07449 R3 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06694 R4 2.08289 0.00000 0.00000 0.00000 0.00000 2.08290 R5 2.56277 0.00952 0.00000 0.01771 0.01771 2.58048 R6 2.06092 -0.00001 0.00000 -0.00002 -0.00002 2.06090 R7 2.05898 -0.00000 0.00000 -0.00001 -0.00001 2.05897 R8 2.84767 -0.00001 0.00000 -0.00004 -0.00004 2.84763 R9 4.12169 -0.00206 0.00000 -0.03310 -0.03310 4.08859 R10 2.07461 -0.00000 0.00000 -0.00001 -0.00001 2.07460 R11 2.06831 0.00005 0.00000 0.00014 0.00014 2.06845 R12 2.06655 0.00001 0.00000 0.00002 0.00002 2.06657 R13 3.38852 -0.00005 0.00000 -0.00020 -0.00020 3.38832 R14 3.40779 0.00001 0.00000 0.00005 0.00005 3.40784 A1 1.93138 -0.00000 0.00000 -0.00000 -0.00000 1.93138 A2 1.95791 -0.00001 0.00000 -0.00006 -0.00006 1.95785 A3 1.93294 -0.00000 0.00000 0.00001 0.00001 1.93296 A4 1.89788 -0.00000 0.00000 -0.00003 -0.00003 1.89785 A5 1.85996 0.00001 0.00000 0.00008 0.00008 1.86004 A6 1.88030 0.00000 0.00000 0.00001 0.00001 1.88031 A7 2.18991 -0.00001 0.00000 -0.00003 -0.00003 2.18988 A8 2.03145 0.00001 0.00000 0.00004 0.00004 2.03150 A9 2.05940 -0.00000 0.00000 -0.00003 -0.00003 2.05936 A10 2.05449 0.00005 0.00000 0.00238 0.00232 2.05682 A11 2.15838 0.00062 0.00000 0.00235 0.00226 2.16064 A12 1.69602 -0.00331 0.00000 -0.02689 -0.02687 1.66915 A13 2.01625 -0.00040 0.00000 0.00177 0.00171 2.01796 A14 1.59294 0.00054 0.00000 0.00500 0.00501 1.59795 A15 1.72400 0.00210 0.00000 0.00462 0.00460 1.72860 A16 1.91486 0.00001 0.00000 0.00012 0.00012 1.91498 A17 1.94778 0.00001 0.00000 0.00007 0.00007 1.94785 A18 1.93269 -0.00001 0.00000 -0.00014 -0.00014 1.93255 A19 1.88493 0.00000 0.00000 0.00011 0.00011 1.88504 A20 1.88701 -0.00000 0.00000 -0.00004 -0.00004 1.88697 A21 1.89491 -0.00001 0.00000 -0.00013 -0.00013 1.89478 A22 1.92928 -0.00000 0.00000 -0.00003 -0.00003 1.92925 A23 1.93624 -0.00001 0.00000 -0.00007 -0.00007 1.93617 A24 1.88497 0.00001 0.00000 -0.00000 -0.00000 1.88497 D1 -2.35150 0.00000 0.00000 0.00001 0.00001 -2.35149 D2 0.86669 0.00001 0.00000 0.00032 0.00032 0.86701 D3 -0.22853 -0.00000 0.00000 -0.00007 -0.00007 -0.22860 D4 2.98965 0.00000 0.00000 0.00024 0.00024 2.98989 D5 1.87303 -0.00000 0.00000 -0.00009 -0.00009 1.87294 D6 -1.19197 0.00000 0.00000 0.00022 0.00022 -1.19176 D7 0.14770 -0.00064 0.00000 -0.00996 -0.00998 0.13773 D8 2.92584 0.00012 0.00000 0.01146 0.01146 2.93730 D9 -1.51456 0.00051 0.00000 -0.00160 -0.00159 -1.51614 D10 -3.07159 -0.00065 0.00000 -0.01027 -0.01028 -3.08188 D11 -0.29346 0.00011 0.00000 0.01115 0.01115 -0.28231 D12 1.54933 0.00051 0.00000 -0.00191 -0.00189 1.54744 D13 -1.63249 -0.00108 0.00000 -0.01684 -0.01684 -1.64934 D14 0.45601 -0.00106 0.00000 -0.01657 -0.01658 0.43943 D15 2.56912 -0.00107 0.00000 -0.01678 -0.01679 2.55233 D16 1.15285 -0.00025 0.00000 0.00427 0.00427 1.15713 D17 -3.04183 -0.00024 0.00000 0.00454 0.00454 -3.03729 D18 -0.92872 -0.00025 0.00000 0.00433 0.00433 -0.92439 D19 2.82236 0.00131 0.00000 0.01255 0.01256 2.83492 D20 -1.37232 0.00133 0.00000 0.01282 0.01283 -1.35949 D21 0.74079 0.00132 0.00000 0.01261 0.01262 0.75341 D22 1.04314 -0.00015 0.00000 0.02749 0.02747 1.07061 D23 -1.04746 -0.00015 0.00000 0.02755 0.02754 -1.01992 D24 -1.01879 0.00002 0.00000 0.02679 0.02679 -0.99200 D25 -3.10939 0.00003 0.00000 0.02686 0.02685 -3.08253 D26 -3.04463 0.00012 0.00000 0.02361 0.02363 -3.02100 D27 1.14795 0.00013 0.00000 0.02368 0.02370 1.17165 Item Value Threshold Converged? Maximum Force 0.009523 0.000450 NO RMS Force 0.001367 0.000300 NO Maximum Displacement 0.101794 0.001800 NO RMS Displacement 0.026101 0.001200 NO Predicted change in Energy=-2.226486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001239 -0.019264 0.003643 2 6 0 0.000517 -0.008968 1.494194 3 6 0 1.113491 0.007778 2.285192 4 1 0 2.079770 0.146518 1.801258 5 6 0 1.083714 0.271782 3.768488 6 1 0 1.267839 1.337179 3.958897 7 1 0 0.113695 0.012861 4.204518 8 1 0 1.860112 -0.304159 4.279779 9 1 0 -0.972093 -0.090535 1.980762 10 1 0 -0.731956 0.700412 -0.387792 11 1 0 0.982410 0.217401 -0.412022 12 1 0 -0.298406 -1.009031 -0.379690 13 6 0 1.376595 -2.139340 2.327210 14 17 0 1.654675 -2.771518 0.672534 15 17 0 -0.085876 -2.954723 2.996836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490588 0.000000 3 C 2.539453 1.365529 0.000000 4 H 2.754906 2.107548 1.089558 0.000000 5 C 3.928854 2.534669 1.506902 2.208577 0.000000 6 H 4.369729 3.081068 2.142993 2.594670 1.097828 7 H 4.202570 2.712774 2.164124 3.107889 1.094577 8 H 4.672380 3.362248 2.152470 2.528720 1.093582 9 H 2.203777 1.090582 2.109977 3.066314 2.748378 10 H 1.097772 2.140470 3.321184 3.606182 4.555771 11 H 1.093779 2.156158 2.708521 2.471403 4.182091 12 H 1.102221 2.144977 3.182602 3.427471 4.556109 13 C 3.433965 2.669456 2.163587 2.448720 2.824283 14 Cl 3.280910 3.323108 3.258532 3.157476 4.378653 15 Cl 4.193243 3.308000 3.274344 3.967005 3.517631 6 7 8 9 10 6 H 0.000000 7 H 1.773752 0.000000 8 H 1.774187 1.776553 0.000000 9 H 3.311900 2.476836 3.654107 0.000000 10 H 4.826838 4.719870 5.432697 2.508647 0.000000 11 H 4.521096 4.702015 4.801602 3.104886 1.781274 12 H 5.175053 4.714770 5.183310 2.620920 1.763584 13 C 3.841929 3.122687 2.722904 3.135915 4.458859 14 Cl 5.275530 4.754187 4.375189 3.974800 4.344491 15 Cl 4.602014 3.210121 3.529633 3.165653 5.023260 11 12 13 14 15 11 H 0.000000 12 H 1.773604 0.000000 13 C 3.634969 3.377949 0.000000 14 Cl 3.249898 2.833384 1.793022 0.000000 15 Cl 4.777438 3.902796 1.803350 2.909547 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.281140 1.987991 0.841281 2 6 0 1.487660 0.525214 0.642574 3 6 0 1.492553 -0.117933 -0.562004 4 1 0 1.464863 0.491753 -1.464585 5 6 0 1.951501 -1.540797 -0.750624 6 1 0 3.007680 -1.552771 -1.049909 7 1 0 1.854791 -2.121156 0.172376 8 1 0 1.370307 -2.034228 -1.534626 9 1 0 1.572717 -0.079579 1.546101 10 1 0 2.015073 2.389752 1.551938 11 1 0 1.357177 2.546749 -0.095927 12 1 0 0.285850 2.187031 1.271016 13 6 0 -0.645897 -0.437120 -0.641108 14 17 0 -1.516245 1.130496 -0.643208 15 17 0 -1.209061 -1.385301 0.785732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6900285 1.4239713 1.0077431 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.6714458808 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.82D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999231 0.000350 0.004302 -0.038961 Ang= 4.49 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61306092 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000255654 0.000509828 0.000355698 2 6 -0.001143590 -0.001806142 -0.001580945 3 6 0.003089175 -0.002031381 0.002498621 4 1 -0.000371362 0.000678910 -0.000208711 5 6 -0.000349155 0.000714410 -0.000365109 6 1 -0.000052393 0.000056966 0.000031332 7 1 0.000035837 -0.000023799 -0.000059707 8 1 0.000012643 -0.000019835 -0.000208846 9 1 0.000447735 -0.000040403 0.000159177 10 1 -0.000025832 0.000049784 0.000096778 11 1 -0.000089938 -0.000004473 -0.000038858 12 1 -0.000030485 0.000011337 0.000049737 13 6 -0.001697048 0.003221674 -0.001182916 14 17 0.000368351 -0.000460090 -0.000217251 15 17 -0.000449593 -0.000856786 0.000671000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003221674 RMS 0.001006544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120726 RMS 0.000557198 Search for a saddle point. Step number 2 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00112 0.00678 0.00892 0.01820 0.02542 Eigenvalues --- 0.03254 0.04523 0.05683 0.05879 0.05887 Eigenvalues --- 0.06606 0.07131 0.07404 0.09292 0.14316 Eigenvalues --- 0.15936 0.15992 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17271 0.22004 0.24868 Eigenvalues --- 0.25000 0.25813 0.26659 0.31649 0.33378 Eigenvalues --- 0.33438 0.33923 0.33929 0.34297 0.34379 Eigenvalues --- 0.34403 0.34737 0.34862 0.53369 Eigenvectors required to have negative eigenvalues: D24 D22 D26 R9 D25 1 0.43933 0.42492 0.39434 -0.33574 0.28034 D23 D27 D9 D8 D20 1 0.26593 0.23536 -0.15515 -0.12657 0.11504 RFO step: Lambda0=1.399006578D-03 Lambda=-2.76294975D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11087590 RMS(Int)= 0.02820305 Iteration 2 RMS(Cart)= 0.04291295 RMS(Int)= 0.00223348 Iteration 3 RMS(Cart)= 0.00223530 RMS(Int)= 0.00079477 Iteration 4 RMS(Cart)= 0.00000802 RMS(Int)= 0.00079477 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00079477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81680 -0.00047 0.00000 0.00789 0.00789 2.82469 R2 2.07449 0.00002 0.00000 -0.00025 -0.00025 2.07423 R3 2.06694 -0.00007 0.00000 0.00111 0.00111 2.06805 R4 2.08290 -0.00002 0.00000 0.00032 0.00032 2.08321 R5 2.58048 0.00105 0.00000 -0.01115 -0.01115 2.56932 R6 2.06090 -0.00033 0.00000 0.00527 0.00527 2.06618 R7 2.05897 -0.00015 0.00000 0.00242 0.00242 2.06139 R8 2.84763 -0.00046 0.00000 0.00817 0.00817 2.85581 R9 4.08859 -0.00212 0.00000 0.20044 0.20044 4.28903 R10 2.07460 0.00005 0.00000 -0.00087 -0.00087 2.07373 R11 2.06845 -0.00005 0.00000 0.00083 0.00083 2.06928 R12 2.06657 -0.00008 0.00000 0.00128 0.00128 2.06785 R13 3.38832 0.00042 0.00000 -0.00888 -0.00888 3.37944 R14 3.40784 0.00100 0.00000 -0.02186 -0.02186 3.38598 A1 1.93138 -0.00019 0.00000 0.00763 0.00762 1.93900 A2 1.95785 0.00015 0.00000 -0.00637 -0.00637 1.95149 A3 1.93296 -0.00006 0.00000 0.00183 0.00182 1.93477 A4 1.89785 0.00001 0.00000 -0.00011 -0.00010 1.89776 A5 1.86004 0.00007 0.00000 -0.00072 -0.00074 1.85929 A6 1.88031 0.00001 0.00000 -0.00225 -0.00226 1.87805 A7 2.18988 0.00026 0.00000 -0.00764 -0.00831 2.18157 A8 2.03150 0.00024 0.00000 -0.01113 -0.01175 2.01975 A9 2.05936 -0.00049 0.00000 0.01435 0.01362 2.07299 A10 2.05682 -0.00012 0.00000 0.01238 0.01331 2.07013 A11 2.16064 0.00009 0.00000 0.00655 0.00671 2.16735 A12 1.66915 -0.00158 0.00000 0.06403 0.06407 1.73322 A13 2.01796 -0.00001 0.00000 -0.01140 -0.01284 2.00512 A14 1.59795 0.00060 0.00000 -0.06210 -0.06270 1.53525 A15 1.72860 0.00116 0.00000 -0.03018 -0.03068 1.69792 A16 1.91498 0.00010 0.00000 -0.00457 -0.00456 1.91042 A17 1.94785 -0.00003 0.00000 0.00131 0.00129 1.94914 A18 1.93255 -0.00028 0.00000 0.01083 0.01082 1.94337 A19 1.88504 -0.00000 0.00000 -0.00146 -0.00147 1.88358 A20 1.88697 0.00010 0.00000 -0.00377 -0.00375 1.88322 A21 1.89478 0.00013 0.00000 -0.00278 -0.00281 1.89197 A22 1.92925 0.00101 0.00000 -0.04412 -0.04586 1.88339 A23 1.93617 0.00139 0.00000 -0.05253 -0.05428 1.88189 A24 1.88497 -0.00048 0.00000 -0.02964 -0.03373 1.85124 D1 -2.35149 0.00009 0.00000 -0.04082 -0.04056 -2.39205 D2 0.86701 -0.00010 0.00000 0.02795 0.02771 0.89472 D3 -0.22860 0.00008 0.00000 -0.03995 -0.03971 -0.26832 D4 2.98989 -0.00011 0.00000 0.02882 0.02856 3.01845 D5 1.87294 0.00015 0.00000 -0.04587 -0.04563 1.82731 D6 -1.19176 -0.00004 0.00000 0.02290 0.02264 -1.16911 D7 0.13773 -0.00036 0.00000 0.06823 0.06846 0.20618 D8 2.93730 -0.00049 0.00000 0.09222 0.09227 3.02957 D9 -1.51614 -0.00018 0.00000 0.10278 0.10315 -1.41299 D10 -3.08188 -0.00014 0.00000 -0.00257 -0.00277 -3.08465 D11 -0.28231 -0.00027 0.00000 0.02142 0.02104 -0.26126 D12 1.54744 0.00005 0.00000 0.03198 0.03193 1.57936 D13 -1.64934 -0.00031 0.00000 -0.01060 -0.01066 -1.65999 D14 0.43943 -0.00027 0.00000 -0.01461 -0.01467 0.42476 D15 2.55233 -0.00031 0.00000 -0.00979 -0.00983 2.54250 D16 1.15713 -0.00045 0.00000 0.01705 0.01687 1.17400 D17 -3.03729 -0.00042 0.00000 0.01304 0.01286 -3.02443 D18 -0.92439 -0.00046 0.00000 0.01786 0.01770 -0.90669 D19 2.83492 0.00080 0.00000 -0.07055 -0.07034 2.76459 D20 -1.35949 0.00084 0.00000 -0.07456 -0.07435 -1.43384 D21 0.75341 0.00079 0.00000 -0.06974 -0.06951 0.68390 D22 1.07061 0.00038 0.00000 -0.32382 -0.32300 0.74762 D23 -1.01992 -0.00058 0.00000 -0.22361 -0.22513 -1.24505 D24 -0.99200 0.00056 0.00000 -0.33381 -0.33149 -1.32350 D25 -3.08253 -0.00040 0.00000 -0.23359 -0.23363 2.96703 D26 -3.02100 0.00033 0.00000 -0.30706 -0.30668 2.95550 D27 1.17165 -0.00064 0.00000 -0.20685 -0.20881 0.96284 Item Value Threshold Converged? Maximum Force 0.002121 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.655245 0.001800 NO RMS Displacement 0.139978 0.001200 NO Predicted change in Energy= 9.495907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030938 0.004159 -0.026530 2 6 0 -0.005327 0.059526 1.466767 3 6 0 1.088326 0.044374 2.274405 4 1 0 2.072028 0.184623 1.824302 5 6 0 1.040491 0.240332 3.772111 6 1 0 1.230229 1.294879 4.009068 7 1 0 0.061636 -0.026709 4.183921 8 1 0 1.803188 -0.360335 4.276984 9 1 0 -0.996180 -0.026654 1.920913 10 1 0 -0.680038 0.715838 -0.465658 11 1 0 1.030270 0.219327 -0.417261 12 1 0 -0.260917 -0.995046 -0.389399 13 6 0 1.502716 -2.187082 2.289264 14 17 0 1.307935 -2.793756 0.618302 15 17 0 0.217954 -2.977083 3.256618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494763 0.000000 3 C 2.532585 1.359627 0.000000 4 H 2.761195 2.111608 1.090841 0.000000 5 C 3.937594 2.537919 1.511228 2.204797 0.000000 6 H 4.403443 3.084800 2.143118 2.591235 1.097369 7 H 4.210676 2.719347 2.169192 3.107112 1.095014 8 H 4.668399 3.368134 2.164518 2.526837 1.094259 9 H 2.201920 1.093373 2.115458 3.076991 2.765184 10 H 1.097637 2.149476 3.329552 3.619389 4.598370 11 H 1.094364 2.155820 2.697970 2.472057 4.189436 12 H 1.102390 2.150069 3.161756 3.425598 4.531885 13 C 3.511491 2.828063 2.269656 2.483000 2.881810 14 Cl 3.142428 3.253577 3.293309 3.302880 4.384487 15 Cl 4.438675 3.531913 3.294160 3.935163 3.360664 6 7 8 9 10 6 H 0.000000 7 H 1.772789 0.000000 8 H 1.771946 1.775660 0.000000 9 H 3.326220 2.498035 3.674081 0.000000 10 H 4.899753 4.766555 5.460514 2.519318 0.000000 11 H 4.559516 4.708467 4.792634 3.103879 1.781578 12 H 5.178203 4.685827 5.141839 2.610735 1.763122 13 C 3.893075 3.214600 2.716306 3.323795 4.558613 14 Cl 5.312275 4.682248 4.421851 3.829176 4.176631 15 Cl 4.454273 3.096616 3.225133 3.458795 5.319717 11 12 13 14 15 11 H 0.000000 12 H 1.772749 0.000000 13 C 3.652298 3.421488 0.000000 14 Cl 3.198149 2.590775 1.788325 0.000000 15 Cl 4.937031 4.177467 1.791785 2.860486 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.959833 1.556194 0.584647 2 6 0 1.683970 0.087116 0.589820 3 6 0 1.394727 -0.655832 -0.511521 4 1 0 1.546156 -0.211213 -1.496059 5 6 0 1.255399 -2.160619 -0.507927 6 1 0 2.210171 -2.616853 -0.798580 7 1 0 0.988967 -2.539795 0.484191 8 1 0 0.493694 -2.491827 -1.220325 9 1 0 1.584761 -0.373625 1.576400 10 1 0 2.810209 1.800793 1.234138 11 1 0 2.169427 1.927019 -0.423416 12 1 0 1.095686 2.119138 0.974013 13 6 0 -0.811188 -0.163107 -0.717663 14 17 0 -1.011086 1.591976 -0.438688 15 17 0 -1.682768 -0.979984 0.617835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7147479 1.4927091 0.9483744 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.5667202692 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.84D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.984993 0.008590 -0.001654 0.172370 Ang= 19.88 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.60985070 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000214471 0.005440437 0.001969322 2 6 -0.001957195 -0.008156248 -0.003831118 3 6 0.005503748 0.004218246 0.006124473 4 1 -0.002167787 -0.000006512 -0.001134562 5 6 -0.001739450 0.001881357 -0.001786299 6 1 0.000290799 0.000327248 0.000632684 7 1 0.000315603 0.000255328 -0.000183237 8 1 -0.000073735 0.000215074 -0.001002810 9 1 0.002012417 0.001163761 0.000825814 10 1 -0.000190839 0.000337953 0.000312693 11 1 -0.000400770 -0.000150195 -0.000334290 12 1 -0.000594237 0.000618135 0.001040354 13 6 -0.007574195 -0.000133286 -0.005378110 14 17 0.007169000 -0.004921167 -0.002077832 15 17 -0.000807829 -0.001090132 0.004822919 ------------------------------------------------------------------- Cartesian Forces: Max 0.008156248 RMS 0.003060602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019003660 RMS 0.003380899 Search for a saddle point. Step number 3 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00419 0.00685 0.00894 0.01867 0.02532 Eigenvalues --- 0.03299 0.04541 0.05684 0.05887 0.06599 Eigenvalues --- 0.06756 0.07131 0.07413 0.09287 0.14369 Eigenvalues --- 0.15920 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.17285 0.22063 0.24784 Eigenvalues --- 0.25444 0.25851 0.26676 0.31654 0.33394 Eigenvalues --- 0.33439 0.33923 0.33929 0.34298 0.34379 Eigenvalues --- 0.34404 0.34741 0.34865 0.53369 Eigenvectors required to have negative eigenvalues: R9 D25 D23 D24 D27 1 0.45549 -0.36871 -0.34740 -0.33886 -0.33697 D22 D26 D20 D19 A12 1 -0.31755 -0.30712 -0.14518 -0.14459 0.14015 RFO step: Lambda0=3.741083322D-04 Lambda=-5.77569697D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07368660 RMS(Int)= 0.00612298 Iteration 2 RMS(Cart)= 0.00688110 RMS(Int)= 0.00101644 Iteration 3 RMS(Cart)= 0.00006049 RMS(Int)= 0.00101604 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00101604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82469 -0.00324 0.00000 -0.00877 -0.00877 2.81592 R2 2.07423 0.00022 0.00000 0.00044 0.00044 2.07467 R3 2.06805 -0.00028 0.00000 -0.00097 -0.00097 2.06708 R4 2.08321 -0.00074 0.00000 -0.00123 -0.00123 2.08199 R5 2.56932 0.00074 0.00000 0.00744 0.00744 2.57676 R6 2.06618 -0.00157 0.00000 -0.00495 -0.00495 2.06123 R7 2.06139 -0.00149 0.00000 -0.00331 -0.00331 2.05808 R8 2.85581 -0.00193 0.00000 -0.00722 -0.00722 2.84859 R9 4.28903 0.00580 0.00000 -0.06684 -0.06684 4.22219 R10 2.07373 0.00050 0.00000 0.00116 0.00116 2.07489 R11 2.06928 -0.00041 0.00000 -0.00100 -0.00100 2.06828 R12 2.06785 -0.00063 0.00000 -0.00155 -0.00155 2.06630 R13 3.37944 0.00283 0.00000 0.00965 0.00965 3.38909 R14 3.38598 0.00367 0.00000 0.01815 0.01815 3.40413 A1 1.93900 -0.00070 0.00000 -0.00627 -0.00628 1.93272 A2 1.95149 0.00119 0.00000 0.00735 0.00735 1.95884 A3 1.93477 -0.00134 0.00000 -0.00507 -0.00509 1.92969 A4 1.89776 -0.00002 0.00000 0.00053 0.00054 1.89830 A5 1.85929 0.00043 0.00000 0.00033 0.00029 1.85959 A6 1.87805 0.00045 0.00000 0.00316 0.00316 1.88121 A7 2.18157 0.00499 0.00000 0.01617 0.01552 2.19709 A8 2.01975 -0.00052 0.00000 0.00766 0.00703 2.02678 A9 2.07299 -0.00411 0.00000 -0.01551 -0.01620 2.05679 A10 2.07013 0.00104 0.00000 -0.00283 -0.00259 2.06753 A11 2.16735 -0.00292 0.00000 -0.01276 -0.01277 2.15457 A12 1.73322 0.00342 0.00000 -0.02808 -0.02808 1.70513 A13 2.00512 0.00136 0.00000 0.01147 0.01111 2.01624 A14 1.53525 0.00020 0.00000 0.03437 0.03422 1.56947 A15 1.69792 -0.00169 0.00000 0.01240 0.01211 1.71002 A16 1.91042 0.00093 0.00000 0.00517 0.00517 1.91560 A17 1.94914 0.00014 0.00000 0.00009 0.00008 1.94923 A18 1.94337 -0.00133 0.00000 -0.00983 -0.00983 1.93354 A19 1.88358 -0.00028 0.00000 0.00083 0.00083 1.88441 A20 1.88322 -0.00000 0.00000 0.00126 0.00128 1.88449 A21 1.89197 0.00055 0.00000 0.00279 0.00278 1.89474 A22 1.88339 0.01900 0.00000 0.07717 0.07414 1.95754 A23 1.88189 -0.00029 0.00000 0.04519 0.04206 1.92395 A24 1.85124 0.00072 0.00000 0.05191 0.04622 1.89746 D1 -2.39205 0.00117 0.00000 0.03867 0.03891 -2.35314 D2 0.89472 -0.00134 0.00000 -0.02760 -0.02781 0.86691 D3 -0.26832 0.00148 0.00000 0.04005 0.04027 -0.22805 D4 3.01845 -0.00103 0.00000 -0.02622 -0.02645 2.99200 D5 1.82731 0.00194 0.00000 0.04553 0.04574 1.87305 D6 -1.16911 -0.00057 0.00000 -0.02074 -0.02098 -1.19009 D7 0.20618 -0.00177 0.00000 -0.06508 -0.06491 0.14127 D8 3.02957 -0.00349 0.00000 -0.07867 -0.07854 2.95103 D9 -1.41299 -0.00410 0.00000 -0.08867 -0.08834 -1.50133 D10 -3.08465 0.00111 0.00000 0.00491 0.00466 -3.07999 D11 -0.26126 -0.00061 0.00000 -0.00869 -0.00897 -0.27023 D12 1.57936 -0.00122 0.00000 -0.01868 -0.01877 1.56060 D13 -1.65999 0.00100 0.00000 -0.00368 -0.00369 -1.66369 D14 0.42476 0.00135 0.00000 0.00081 0.00080 0.42556 D15 2.54250 0.00123 0.00000 -0.00246 -0.00246 2.54004 D16 1.17400 -0.00068 0.00000 -0.01898 -0.01905 1.15495 D17 -3.02443 -0.00032 0.00000 -0.01448 -0.01456 -3.03899 D18 -0.90669 -0.00045 0.00000 -0.01775 -0.01782 -0.92451 D19 2.76459 -0.00106 0.00000 0.02655 0.02663 2.79121 D20 -1.43384 -0.00070 0.00000 0.03105 0.03112 -1.40272 D21 0.68390 -0.00083 0.00000 0.02778 0.02786 0.71176 D22 0.74762 0.00797 0.00000 0.18345 0.18485 0.93246 D23 -1.24505 -0.00217 0.00000 0.06216 0.06058 -1.18446 D24 -1.32350 0.00672 0.00000 0.18194 0.18369 -1.13980 D25 2.96703 -0.00343 0.00000 0.06066 0.05943 3.02646 D26 2.95550 0.00536 0.00000 0.16586 0.16718 3.12268 D27 0.96284 -0.00479 0.00000 0.04457 0.04292 1.00576 Item Value Threshold Converged? Maximum Force 0.019004 0.000450 NO RMS Force 0.003381 0.000300 NO Maximum Displacement 0.423342 0.001800 NO RMS Displacement 0.076189 0.001200 NO Predicted change in Energy=-2.881108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005897 0.029407 -0.021727 2 6 0 0.002121 0.024602 1.468382 3 6 0 1.104860 0.021685 2.270420 4 1 0 2.082204 0.157689 1.809535 5 6 0 1.050441 0.255141 3.758646 6 1 0 1.247167 1.313314 3.975756 7 1 0 0.069014 0.002449 4.171981 8 1 0 1.808813 -0.341479 4.272965 9 1 0 -0.975417 -0.053401 1.945962 10 1 0 -0.716697 0.759110 -0.409937 11 1 0 0.993322 0.259344 -0.432378 12 1 0 -0.300474 -0.954032 -0.412648 13 6 0 1.436599 -2.187386 2.315019 14 17 0 1.531958 -2.890468 0.667911 15 17 0 0.103441 -2.999582 3.213921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490122 0.000000 3 C 2.541991 1.363564 0.000000 4 H 2.771467 2.112071 1.089088 0.000000 5 C 3.928518 2.529315 1.507409 2.207502 0.000000 6 H 4.378247 3.081858 2.143998 2.593313 1.097984 7 H 4.194270 2.704518 2.165475 3.107762 1.094485 8 H 4.672520 3.356164 2.153515 2.528319 1.093439 9 H 2.200372 1.090755 2.106766 3.067934 2.735895 10 H 1.097868 2.141094 3.323579 3.622376 4.555639 11 H 1.093853 2.156495 2.715518 2.494428 4.191415 12 H 1.101741 2.141859 3.182112 3.442553 4.548270 13 C 3.524410 2.769009 2.234286 2.484289 2.863409 14 Cl 3.366026 3.388036 3.351281 3.301112 4.436143 15 Cl 4.433250 3.493259 3.319803 3.981980 3.433185 6 7 8 9 10 6 H 0.000000 7 H 1.773391 0.000000 8 H 1.772603 1.776340 0.000000 9 H 3.305731 2.459496 3.640037 0.000000 10 H 4.837170 4.709974 5.433146 2.505469 0.000000 11 H 4.539486 4.703240 4.813134 3.103263 1.781694 12 H 5.176306 4.697893 5.174870 2.613374 1.762981 13 C 3.879282 3.180247 2.716517 3.241592 4.554548 14 Cl 5.356747 4.773645 4.423845 3.996160 4.420139 15 Cl 4.526542 3.151390 3.330973 3.384027 5.285144 11 12 13 14 15 11 H 0.000000 12 H 1.773860 0.000000 13 C 3.705560 3.461034 0.000000 14 Cl 3.379657 2.876665 1.793429 0.000000 15 Cl 4.970713 4.183232 1.801388 2.921427 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.791701 1.764665 0.706290 2 6 0 1.660718 0.284771 0.591307 3 6 0 1.468488 -0.413205 -0.564194 4 1 0 1.534940 0.121454 -1.510681 5 6 0 1.579181 -1.913695 -0.656703 6 1 0 2.587024 -2.191491 -0.992337 7 1 0 1.401660 -2.392704 0.311251 8 1 0 0.861298 -2.311909 -1.378976 9 1 0 1.650306 -0.270856 1.529879 10 1 0 2.626727 2.030799 1.367516 11 1 0 1.945800 2.243256 -0.265161 12 1 0 0.884688 2.199673 1.155656 13 6 0 -0.759409 -0.261493 -0.638324 14 17 0 -1.326172 1.435823 -0.518809 15 17 0 -1.493623 -1.211969 0.704256 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6813487 1.4064693 0.9402080 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.2063994416 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.85D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.997145 -0.010116 -0.007686 -0.074437 Ang= -8.66 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61226379 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000556016 0.000095593 -0.000144579 2 6 0.000155002 -0.003755308 0.000938574 3 6 0.000387768 0.002002357 0.001609755 4 1 -0.000652289 0.000209971 -0.000857381 5 6 -0.000035510 0.000263828 -0.000793224 6 1 0.000156981 -0.000029916 -0.000069672 7 1 0.000060049 0.000071219 -0.000067864 8 1 0.000234556 -0.000102807 0.000160276 9 1 0.000135801 0.000131968 0.000425283 10 1 0.000150923 0.000039913 0.000039095 11 1 0.000095606 -0.000061696 -0.000081316 12 1 0.000038300 -0.000208782 -0.000319091 13 6 0.000346647 0.000316335 0.000263340 14 17 -0.001470196 0.000694132 0.001344463 15 17 -0.000159655 0.000333194 -0.002447659 ------------------------------------------------------------------- Cartesian Forces: Max 0.003755308 RMS 0.000887122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004196045 RMS 0.001087428 Search for a saddle point. Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01007 0.00659 0.00889 0.01739 0.02448 Eigenvalues --- 0.03286 0.04541 0.05684 0.05886 0.06527 Eigenvalues --- 0.07131 0.07392 0.08583 0.09423 0.14701 Eigenvalues --- 0.15937 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.18017 0.22267 0.24900 Eigenvalues --- 0.25579 0.26127 0.26967 0.31657 0.33416 Eigenvalues --- 0.33451 0.33923 0.33930 0.34298 0.34380 Eigenvalues --- 0.34408 0.34744 0.34865 0.53468 Eigenvectors required to have negative eigenvalues: R9 D24 D25 D22 D23 1 0.46456 -0.35383 -0.34253 -0.32995 -0.31865 D26 D27 A12 D20 D19 1 -0.31106 -0.29975 0.17182 -0.12895 -0.12597 RFO step: Lambda0=9.550432834D-04 Lambda=-4.57463299D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05794552 RMS(Int)= 0.00236435 Iteration 2 RMS(Cart)= 0.00295218 RMS(Int)= 0.00005327 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00005307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81592 0.00051 0.00000 0.00146 0.00146 2.81738 R2 2.07467 -0.00009 0.00000 -0.00007 -0.00007 2.07460 R3 2.06708 0.00010 0.00000 0.00048 0.00048 2.06756 R4 2.08199 0.00029 0.00000 -0.00005 -0.00005 2.08194 R5 2.57676 -0.00143 0.00000 -0.00707 -0.00707 2.56969 R6 2.06123 0.00006 0.00000 0.00109 0.00109 2.06231 R7 2.05808 -0.00020 0.00000 -0.00078 -0.00078 2.05730 R8 2.84859 -0.00074 0.00000 0.00016 0.00016 2.84875 R9 4.22219 -0.00154 0.00000 0.12847 0.12847 4.35065 R10 2.07489 -0.00001 0.00000 0.00008 0.00008 2.07497 R11 2.06828 -0.00010 0.00000 -0.00024 -0.00024 2.06804 R12 2.06630 0.00029 0.00000 0.00058 0.00058 2.06688 R13 3.38909 -0.00158 0.00000 -0.00486 -0.00486 3.38423 R14 3.40413 -0.00125 0.00000 -0.00937 -0.00937 3.39475 A1 1.93272 -0.00006 0.00000 0.00186 0.00186 1.93458 A2 1.95884 -0.00004 0.00000 -0.00043 -0.00043 1.95841 A3 1.92969 0.00036 0.00000 -0.00058 -0.00058 1.92910 A4 1.89830 -0.00004 0.00000 -0.00017 -0.00018 1.89812 A5 1.85959 -0.00003 0.00000 -0.00014 -0.00014 1.85945 A6 1.88121 -0.00021 0.00000 -0.00058 -0.00058 1.88063 A7 2.19709 -0.00140 0.00000 0.00026 0.00026 2.19735 A8 2.02678 0.00115 0.00000 -0.00069 -0.00069 2.02608 A9 2.05679 0.00025 0.00000 0.00042 0.00042 2.05721 A10 2.06753 -0.00054 0.00000 0.00536 0.00548 2.07301 A11 2.15457 0.00106 0.00000 0.00020 0.00021 2.15478 A12 1.70513 -0.00420 0.00000 0.02199 0.02199 1.72712 A13 2.01624 -0.00028 0.00000 -0.00263 -0.00281 2.01343 A14 1.56947 0.00064 0.00000 -0.02468 -0.02473 1.54474 A15 1.71002 0.00288 0.00000 -0.00859 -0.00863 1.70139 A16 1.91560 -0.00014 0.00000 -0.00095 -0.00094 1.91465 A17 1.94923 0.00000 0.00000 0.00153 0.00152 1.95075 A18 1.93354 0.00006 0.00000 0.00246 0.00246 1.93600 A19 1.88441 0.00008 0.00000 -0.00027 -0.00027 1.88414 A20 1.88449 -0.00004 0.00000 -0.00311 -0.00311 1.88139 A21 1.89474 0.00002 0.00000 0.00012 0.00011 1.89486 A22 1.95754 -0.00167 0.00000 0.00435 0.00425 1.96179 A23 1.92395 -0.00055 0.00000 -0.02552 -0.02562 1.89834 A24 1.89746 -0.00121 0.00000 -0.01128 -0.01147 1.88599 D1 -2.35314 0.00014 0.00000 0.00497 0.00497 -2.34817 D2 0.86691 0.00011 0.00000 0.00509 0.00509 0.87199 D3 -0.22805 0.00003 0.00000 0.00578 0.00578 -0.22227 D4 2.99200 -0.00000 0.00000 0.00590 0.00590 2.99790 D5 1.87305 -0.00001 0.00000 0.00435 0.00435 1.87740 D6 -1.19009 -0.00004 0.00000 0.00447 0.00447 -1.18562 D7 0.14127 -0.00079 0.00000 0.00587 0.00587 0.14714 D8 2.95103 -0.00000 0.00000 0.01593 0.01592 2.96695 D9 -1.50133 0.00088 0.00000 0.02117 0.02118 -1.48015 D10 -3.07999 -0.00073 0.00000 0.00570 0.00571 -3.07429 D11 -0.27023 0.00006 0.00000 0.01577 0.01576 -0.25447 D12 1.56060 0.00094 0.00000 0.02100 0.02101 1.58161 D13 -1.66369 -0.00124 0.00000 -0.01955 -0.01955 -1.68324 D14 0.42556 -0.00122 0.00000 -0.01953 -0.01954 0.40603 D15 2.54004 -0.00115 0.00000 -0.01663 -0.01663 2.52341 D16 1.15495 -0.00052 0.00000 -0.00837 -0.00839 1.14656 D17 -3.03899 -0.00051 0.00000 -0.00836 -0.00837 -3.04736 D18 -0.92451 -0.00043 0.00000 -0.00546 -0.00547 -0.92998 D19 2.79121 0.00156 0.00000 -0.04069 -0.04067 2.75054 D20 -1.40272 0.00157 0.00000 -0.04067 -0.04066 -1.44338 D21 0.71176 0.00165 0.00000 -0.03777 -0.03776 0.67400 D22 0.93246 -0.00160 0.00000 -0.12086 -0.12086 0.81160 D23 -1.18446 0.00146 0.00000 -0.09154 -0.09164 -1.27610 D24 -1.13980 -0.00085 0.00000 -0.12409 -0.12389 -1.26370 D25 3.02646 0.00221 0.00000 -0.09477 -0.09467 2.93179 D26 3.12268 -0.00086 0.00000 -0.11703 -0.11706 3.00562 D27 1.00576 0.00220 0.00000 -0.08771 -0.08784 0.91791 Item Value Threshold Converged? Maximum Force 0.004196 0.000450 NO RMS Force 0.001087 0.000300 NO Maximum Displacement 0.260492 0.001800 NO RMS Displacement 0.058250 0.001200 NO Predicted change in Energy= 2.884507D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013061 0.053103 -0.034143 2 6 0 -0.000803 0.046085 1.456669 3 6 0 1.093251 0.037025 2.264181 4 1 0 2.076109 0.174361 1.816588 5 6 0 1.027504 0.248783 3.755280 6 1 0 1.237387 1.300838 3.989363 7 1 0 0.039156 0.004570 4.156719 8 1 0 1.773481 -0.363448 4.270030 9 1 0 -0.982717 -0.028399 1.927092 10 1 0 -0.699411 0.789670 -0.427949 11 1 0 1.005937 0.273577 -0.437449 12 1 0 -0.299425 -0.927187 -0.428042 13 6 0 1.493071 -2.229967 2.300650 14 17 0 1.425359 -2.961309 0.667332 15 17 0 0.241288 -3.021311 3.317489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490893 0.000000 3 C 2.539560 1.359821 0.000000 4 H 2.774181 2.111767 1.088674 0.000000 5 C 3.927736 2.526285 1.507494 2.205366 0.000000 6 H 4.386845 3.085783 2.143420 2.587152 1.098028 7 H 4.191224 2.700665 2.166533 3.107124 1.094360 8 H 4.668887 3.351239 2.155579 2.529862 1.093744 9 H 2.201059 1.091330 2.104175 3.067530 2.731316 10 H 1.097830 2.143072 3.320795 3.622163 4.557872 11 H 1.094105 2.157072 2.713372 2.497158 4.192858 12 H 1.101714 2.142095 3.180773 3.448904 4.543548 13 C 3.585261 2.850329 2.302267 2.520920 2.911512 14 Cl 3.401960 3.420732 3.413243 3.402454 4.471957 15 Cl 4.553850 3.595856 3.344954 3.978893 3.391653 6 7 8 9 10 6 H 0.000000 7 H 1.773154 0.000000 8 H 1.770881 1.776558 0.000000 9 H 3.308880 2.452865 3.632939 0.000000 10 H 4.850270 4.709675 5.432852 2.509127 0.000000 11 H 4.550329 4.702489 4.811994 3.104350 1.781756 12 H 5.180671 4.690718 5.165910 2.611774 1.762836 13 C 3.922207 3.248386 2.727817 3.334063 4.622817 14 Cl 5.407136 4.784748 4.455278 3.998473 4.447936 15 Cl 4.486045 3.146605 3.212350 3.519789 5.425569 11 12 13 14 15 11 H 0.000000 12 H 1.773667 0.000000 13 C 3.741953 3.515115 0.000000 14 Cl 3.443972 2.883119 1.790858 0.000000 15 Cl 5.053764 4.325127 1.796427 2.903266 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.997591 1.652509 0.606705 2 6 0 1.735996 0.185356 0.564388 3 6 0 1.458641 -0.543297 -0.549726 4 1 0 1.553470 -0.067342 -1.524245 5 6 0 1.417096 -2.050103 -0.568369 6 1 0 2.380832 -2.442674 -0.918750 7 1 0 1.226335 -2.463216 0.426905 8 1 0 0.641458 -2.411082 -1.249806 9 1 0 1.698595 -0.323445 1.529129 10 1 0 2.870055 1.875786 1.234545 11 1 0 2.164921 2.071667 -0.389977 12 1 0 1.143677 2.184419 1.055790 13 6 0 -0.812009 -0.179380 -0.659954 14 17 0 -1.238322 1.545739 -0.437709 15 17 0 -1.612456 -1.123070 0.642307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6951653 1.3908941 0.9058501 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 417.2340925214 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.84D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999215 0.002049 -0.004198 0.039342 Ang= 4.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61172847 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000564070 -0.000027326 -0.000254499 2 6 0.000298184 -0.004673446 0.001188080 3 6 0.000147049 0.005447045 0.002052418 4 1 -0.000637234 -0.000415248 -0.001295491 5 6 0.000266521 -0.000057710 -0.000947845 6 1 0.000230129 -0.000003939 0.000018651 7 1 -0.000002192 0.000048698 -0.000017710 8 1 0.000145004 -0.000049178 0.000224085 9 1 0.000217376 0.000158657 0.000265910 10 1 0.000168338 0.000079442 0.000051964 11 1 0.000054789 -0.000058250 -0.000004039 12 1 -0.000018005 -0.000120009 -0.000236500 13 6 -0.000973845 -0.001481103 -0.000495711 14 17 -0.000057281 0.000989624 0.000799488 15 17 -0.000402902 0.000162742 -0.001348801 ------------------------------------------------------------------- Cartesian Forces: Max 0.005447045 RMS 0.001231657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004677838 RMS 0.001061440 Search for a saddle point. Step number 5 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00171 0.00049 0.00855 0.01321 0.02415 Eigenvalues --- 0.03365 0.04556 0.05683 0.05870 0.06081 Eigenvalues --- 0.07131 0.07391 0.08431 0.09580 0.14918 Eigenvalues --- 0.15887 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.18858 0.22476 0.24906 Eigenvalues --- 0.25702 0.26382 0.28039 0.31654 0.33428 Eigenvalues --- 0.33501 0.33923 0.33931 0.34298 0.34380 Eigenvalues --- 0.34415 0.34745 0.34864 0.53553 Eigenvectors required to have negative eigenvalues: R9 D13 D14 D15 D26 1 -0.32451 0.29481 0.28900 0.28114 0.22744 D27 D22 D23 D24 D25 1 0.22712 0.22119 0.22087 0.21368 0.21336 RFO step: Lambda0=3.915943083D-05 Lambda=-2.73967208D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.11049305 RMS(Int)= 0.00977707 Iteration 2 RMS(Cart)= 0.01408023 RMS(Int)= 0.00059875 Iteration 3 RMS(Cart)= 0.00005207 RMS(Int)= 0.00059792 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00059792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81738 0.00045 0.00000 -0.00180 -0.00180 2.81558 R2 2.07460 -0.00007 0.00000 -0.00024 -0.00024 2.07435 R3 2.06756 0.00004 0.00000 -0.00049 -0.00049 2.06707 R4 2.08194 0.00020 0.00000 0.00145 0.00145 2.08339 R5 2.56969 -0.00166 0.00000 0.01068 0.01068 2.58036 R6 2.06231 -0.00009 0.00000 -0.00270 -0.00270 2.05961 R7 2.05730 -0.00010 0.00000 -0.00044 -0.00044 2.05686 R8 2.84875 -0.00075 0.00000 -0.00631 -0.00631 2.84244 R9 4.35065 0.00006 0.00000 -0.25766 -0.25766 4.09299 R10 2.07497 0.00004 0.00000 -0.00000 -0.00000 2.07497 R11 2.06804 -0.00002 0.00000 -0.00035 -0.00035 2.06769 R12 2.06688 0.00023 0.00000 0.00022 0.00022 2.06710 R13 3.38423 -0.00113 0.00000 -0.00024 -0.00024 3.38399 R14 3.39475 -0.00056 0.00000 0.01173 0.01173 3.40648 A1 1.93458 -0.00007 0.00000 -0.00586 -0.00585 1.92873 A2 1.95841 -0.00010 0.00000 0.00264 0.00263 1.96105 A3 1.92910 0.00030 0.00000 0.00361 0.00361 1.93271 A4 1.89812 -0.00002 0.00000 -0.00050 -0.00050 1.89762 A5 1.85945 -0.00001 0.00000 0.00036 0.00036 1.85981 A6 1.88063 -0.00012 0.00000 -0.00026 -0.00027 1.88036 A7 2.19735 -0.00135 0.00000 -0.00650 -0.00829 2.18905 A8 2.02608 0.00101 0.00000 0.01664 0.01483 2.04091 A9 2.05721 0.00034 0.00000 -0.00274 -0.00453 2.05269 A10 2.07301 -0.00067 0.00000 -0.01510 -0.01376 2.05925 A11 2.15478 0.00119 0.00000 0.00396 0.00379 2.15858 A12 1.72712 -0.00468 0.00000 -0.11092 -0.11093 1.61620 A13 2.01343 -0.00017 0.00000 0.01800 0.01648 2.02991 A14 1.54474 0.00050 0.00000 0.06465 0.06361 1.60835 A15 1.70139 0.00313 0.00000 0.03272 0.03210 1.73349 A16 1.91465 -0.00005 0.00000 0.00111 0.00111 1.91576 A17 1.95075 -0.00001 0.00000 -0.00125 -0.00126 1.94949 A18 1.93600 0.00018 0.00000 -0.00739 -0.00740 1.92860 A19 1.88414 0.00006 0.00000 0.00283 0.00283 1.88697 A20 1.88139 -0.00014 0.00000 0.00300 0.00300 1.88438 A21 1.89486 -0.00005 0.00000 0.00214 0.00213 1.89698 A22 1.96179 -0.00197 0.00000 -0.01097 -0.01102 1.95076 A23 1.89834 -0.00025 0.00000 0.04061 0.04056 1.93890 A24 1.88599 0.00002 0.00000 0.00122 0.00113 1.88712 D1 -2.34817 0.00019 0.00000 0.09399 0.09426 -2.25391 D2 0.87199 0.00014 0.00000 -0.02015 -0.02043 0.85157 D3 -0.22227 0.00005 0.00000 0.09100 0.09127 -0.13099 D4 2.99790 -0.00000 0.00000 -0.02314 -0.02342 2.97448 D5 1.87740 0.00005 0.00000 0.09494 0.09522 1.97262 D6 -1.18562 -0.00000 0.00000 -0.01920 -0.01947 -1.20509 D7 0.14714 -0.00110 0.00000 -0.11780 -0.11716 0.02998 D8 2.96695 0.00016 0.00000 -0.08914 -0.08920 2.87775 D9 -1.48015 0.00106 0.00000 -0.12770 -0.12742 -1.60757 D10 -3.07429 -0.00101 0.00000 -0.00105 -0.00099 -3.07528 D11 -0.25447 0.00024 0.00000 0.02760 0.02697 -0.22750 D12 1.58161 0.00114 0.00000 -0.01096 -0.01125 1.57036 D13 -1.68324 -0.00152 0.00000 -0.10303 -0.10325 -1.78648 D14 0.40603 -0.00148 0.00000 -0.09955 -0.09978 0.30625 D15 2.52341 -0.00142 0.00000 -0.10285 -0.10307 2.42035 D16 1.14656 -0.00040 0.00000 -0.08075 -0.08076 1.06580 D17 -3.04736 -0.00036 0.00000 -0.07727 -0.07729 -3.12464 D18 -0.92998 -0.00030 0.00000 -0.08057 -0.08058 -1.01055 D19 2.75054 0.00164 0.00000 0.00974 0.00997 2.76051 D20 -1.44338 0.00167 0.00000 0.01321 0.01344 -1.42994 D21 0.67400 0.00173 0.00000 0.00992 0.01015 0.68415 D22 0.81160 -0.00056 0.00000 0.18446 0.18368 0.99528 D23 -1.27610 0.00082 0.00000 0.16269 0.16187 -1.11424 D24 -1.26370 0.00030 0.00000 0.19541 0.19687 -1.06683 D25 2.93179 0.00169 0.00000 0.17364 0.17505 3.10684 D26 3.00562 0.00031 0.00000 0.16755 0.16693 -3.11064 D27 0.91791 0.00169 0.00000 0.14578 0.14512 1.06303 Item Value Threshold Converged? Maximum Force 0.004678 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.445876 0.001800 NO RMS Displacement 0.114492 0.001200 NO Predicted change in Energy=-1.749369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010325 -0.006708 -0.003048 2 6 0 0.012342 -0.071768 1.485468 3 6 0 1.119199 0.017533 2.280076 4 1 0 2.082347 0.175708 1.798378 5 6 0 1.064233 0.275214 3.760975 6 1 0 1.314295 1.324786 3.964767 7 1 0 0.068624 0.077210 4.169354 8 1 0 1.789771 -0.352643 4.286259 9 1 0 -0.955887 -0.166578 1.976818 10 1 0 -0.723927 0.729556 -0.354808 11 1 0 0.991747 0.254289 -0.409489 12 1 0 -0.285265 -0.976685 -0.435763 13 6 0 1.393931 -2.130712 2.307733 14 17 0 1.556174 -2.800867 0.655072 15 17 0 0.005340 -2.951945 3.112017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489939 0.000000 3 C 2.538276 1.365470 0.000000 4 H 2.751670 2.108098 1.088443 0.000000 5 C 3.918937 2.530771 1.504155 2.213198 0.000000 6 H 4.383694 3.129276 2.141298 2.569732 1.098027 7 H 4.173654 2.688607 2.162555 3.112284 1.094174 8 H 4.656635 3.329050 2.147433 2.560138 1.093862 9 H 2.208845 1.089900 2.105195 3.062657 2.731168 10 H 1.097701 2.137950 3.293434 3.580242 4.510389 11 H 1.093847 2.157871 2.702972 2.463790 4.171146 12 H 1.102483 2.144428 3.215084 3.453257 4.582685 13 C 3.430082 2.612309 2.165917 2.460271 2.830034 14 Cl 3.260382 3.243602 3.282524 3.231719 4.398967 15 Cl 4.286966 3.307738 3.278812 3.977665 3.457883 6 7 8 9 10 6 H 0.000000 7 H 1.774824 0.000000 8 H 1.772908 1.777860 0.000000 9 H 3.365982 2.432339 3.592600 0.000000 10 H 4.813250 4.639153 5.387888 2.508654 0.000000 11 H 4.514877 4.674326 4.801589 3.108837 1.781124 12 H 5.217281 4.737408 5.195449 2.631835 1.763586 13 C 3.833089 3.177577 2.689384 3.080417 4.444725 14 Cl 5.294677 4.779782 4.385646 3.872588 4.322337 15 Cl 4.553128 3.209010 3.364433 3.157674 5.109223 11 12 13 14 15 11 H 0.000000 12 H 1.773907 0.000000 13 C 3.637757 3.417345 0.000000 14 Cl 3.284181 2.812198 1.790732 0.000000 15 Cl 4.863532 4.070977 1.802632 2.909380 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439839 1.940771 0.775634 2 6 0 1.463951 0.458362 0.627994 3 6 0 1.496288 -0.218515 -0.557460 4 1 0 1.534287 0.362976 -1.476771 5 6 0 1.846029 -1.676626 -0.676093 6 1 0 2.877790 -1.782864 -1.036437 7 1 0 1.767114 -2.191159 0.286323 8 1 0 1.185360 -2.171907 -1.393552 9 1 0 1.489976 -0.128843 1.545814 10 1 0 2.219430 2.270359 1.474602 11 1 0 1.582804 2.456351 -0.178431 12 1 0 0.477772 2.275446 1.197405 13 6 0 -0.662751 -0.367381 -0.644582 14 17 0 -1.442739 1.243209 -0.578708 15 17 0 -1.300477 -1.355563 0.721537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6912375 1.4614864 0.9888290 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 424.2123456653 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.70D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.994237 -0.002124 0.015505 -0.106059 Ang= -12.31 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61276185 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000376528 -0.003421112 -0.000239772 2 6 -0.000925569 0.007207609 -0.000563088 3 6 0.000262191 -0.005849793 0.001254757 4 1 0.000222495 0.001298799 0.000122983 5 6 0.001104772 0.000566796 0.000411294 6 1 -0.000291191 -0.000050291 -0.000236141 7 1 0.000103599 -0.000193593 -0.000071785 8 1 0.000241298 0.000298778 0.000391898 9 1 -0.000062951 -0.001746664 -0.000563197 10 1 -0.000163405 0.000212615 0.000317712 11 1 -0.000008932 0.000004014 0.000346818 12 1 0.000083213 0.000440125 -0.000315516 13 6 0.000362574 0.002782870 0.000042367 14 17 0.000859934 -0.001150932 -0.001454515 15 17 -0.001411499 -0.000399221 0.000556187 ------------------------------------------------------------------- Cartesian Forces: Max 0.007207609 RMS 0.001655521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965983 RMS 0.000684691 Search for a saddle point. Step number 6 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00006 0.00280 0.00857 0.01776 0.02392 Eigenvalues --- 0.03367 0.04533 0.05685 0.05873 0.06111 Eigenvalues --- 0.07135 0.07392 0.08437 0.09591 0.14890 Eigenvalues --- 0.15836 0.15985 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16035 0.18836 0.22478 0.24912 Eigenvalues --- 0.25725 0.26396 0.28323 0.31661 0.33429 Eigenvalues --- 0.33514 0.33923 0.33931 0.34298 0.34381 Eigenvalues --- 0.34415 0.34745 0.34865 0.53563 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D25 D26 1 -0.41432 0.33699 0.32494 0.31822 0.31484 D23 D27 D20 D19 D21 1 0.30617 0.29607 0.18249 0.18181 0.17127 RFO step: Lambda0=1.535907753D-03 Lambda=-4.39228381D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02883289 RMS(Int)= 0.00049229 Iteration 2 RMS(Cart)= 0.00058435 RMS(Int)= 0.00011819 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00011819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81558 -0.00023 0.00000 -0.00053 -0.00053 2.81505 R2 2.07435 0.00015 0.00000 0.00049 0.00049 2.07485 R3 2.06707 -0.00014 0.00000 -0.00032 -0.00032 2.06675 R4 2.08339 -0.00029 0.00000 -0.00109 -0.00109 2.08230 R5 2.58036 0.00160 0.00000 0.00097 0.00097 2.58134 R6 2.05961 -0.00005 0.00000 0.00009 0.00009 2.05970 R7 2.05686 0.00033 0.00000 0.00076 0.00076 2.05762 R8 2.84244 0.00055 0.00000 0.00201 0.00201 2.84445 R9 4.09299 -0.00126 0.00000 0.03602 0.03602 4.12901 R10 2.07497 -0.00016 0.00000 -0.00042 -0.00042 2.07455 R11 2.06769 -0.00009 0.00000 -0.00032 -0.00032 2.06737 R12 2.06710 0.00018 0.00000 0.00065 0.00065 2.06775 R13 3.38399 0.00185 0.00000 0.00664 0.00664 3.39063 R14 3.40648 0.00152 0.00000 0.00395 0.00395 3.41043 A1 1.92873 -0.00063 0.00000 -0.00435 -0.00436 1.92437 A2 1.96105 -0.00051 0.00000 -0.00383 -0.00384 1.95720 A3 1.93271 0.00092 0.00000 0.00672 0.00672 1.93943 A4 1.89762 0.00034 0.00000 0.00045 0.00043 1.89805 A5 1.85981 -0.00003 0.00000 0.00043 0.00044 1.86024 A6 1.88036 -0.00006 0.00000 0.00086 0.00086 1.88123 A7 2.18905 0.00072 0.00000 0.00540 0.00487 2.19392 A8 2.04091 -0.00090 0.00000 -0.00570 -0.00623 2.03468 A9 2.05269 0.00022 0.00000 0.00215 0.00161 2.05430 A10 2.05925 0.00016 0.00000 0.00327 0.00326 2.06251 A11 2.15858 0.00047 0.00000 0.00319 0.00315 2.16173 A12 1.61620 -0.00022 0.00000 0.01048 0.01046 1.62665 A13 2.02991 -0.00080 0.00000 -0.00909 -0.00910 2.02082 A14 1.60835 0.00033 0.00000 -0.00317 -0.00318 1.60517 A15 1.73349 0.00050 0.00000 0.00160 0.00158 1.73507 A16 1.91576 -0.00038 0.00000 -0.00342 -0.00342 1.91234 A17 1.94949 -0.00017 0.00000 -0.00059 -0.00060 1.94889 A18 1.92860 0.00067 0.00000 0.00616 0.00616 1.93476 A19 1.88697 0.00013 0.00000 -0.00065 -0.00066 1.88631 A20 1.88438 -0.00012 0.00000 -0.00208 -0.00207 1.88231 A21 1.89698 -0.00014 0.00000 0.00041 0.00040 1.89738 A22 1.95076 0.00197 0.00000 0.01569 0.01570 1.96647 A23 1.93890 -0.00119 0.00000 -0.01040 -0.01039 1.92851 A24 1.88712 -0.00004 0.00000 0.00427 0.00429 1.89141 D1 -2.25391 -0.00048 0.00000 -0.00292 -0.00286 -2.25677 D2 0.85157 0.00086 0.00000 0.05960 0.05953 0.91110 D3 -0.13099 -0.00085 0.00000 -0.00810 -0.00803 -0.13902 D4 2.97448 0.00050 0.00000 0.05442 0.05436 3.02884 D5 1.97262 -0.00062 0.00000 -0.00491 -0.00485 1.96777 D6 -1.20509 0.00072 0.00000 0.05761 0.05754 -1.14755 D7 0.02998 0.00131 0.00000 0.05156 0.05163 0.08161 D8 2.87775 0.00050 0.00000 0.03940 0.03944 2.91719 D9 -1.60757 0.00104 0.00000 0.04928 0.04934 -1.55823 D10 -3.07528 -0.00002 0.00000 -0.01120 -0.01124 -3.08652 D11 -0.22750 -0.00083 0.00000 -0.02335 -0.02343 -0.25094 D12 1.57036 -0.00029 0.00000 -0.01348 -0.01354 1.55682 D13 -1.78648 0.00054 0.00000 -0.03605 -0.03606 -1.82254 D14 0.30625 0.00034 0.00000 -0.03953 -0.03954 0.26672 D15 2.42035 0.00051 0.00000 -0.03515 -0.03516 2.38519 D16 1.06580 -0.00012 0.00000 -0.04615 -0.04614 1.01967 D17 -3.12464 -0.00031 0.00000 -0.04962 -0.04961 3.10893 D18 -1.01055 -0.00014 0.00000 -0.04525 -0.04523 -1.05579 D19 2.76051 0.00034 0.00000 -0.05099 -0.05100 2.70951 D20 -1.42994 0.00014 0.00000 -0.05447 -0.05447 -1.48441 D21 0.68415 0.00031 0.00000 -0.05009 -0.05009 0.63406 D22 0.99528 0.00056 0.00000 -0.03222 -0.03224 0.96304 D23 -1.11424 0.00009 0.00000 -0.04123 -0.04124 -1.15548 D24 -1.06683 0.00039 0.00000 -0.03597 -0.03598 -1.10280 D25 3.10684 -0.00008 0.00000 -0.04499 -0.04498 3.06186 D26 -3.11064 0.00108 0.00000 -0.02625 -0.02624 -3.13688 D27 1.06303 0.00060 0.00000 -0.03526 -0.03524 1.02779 Item Value Threshold Converged? Maximum Force 0.001966 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.093663 0.001800 NO RMS Displacement 0.028888 0.001200 NO Predicted change in Energy= 1.331704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008824 -0.012094 -0.006114 2 6 0 0.007595 -0.045227 1.483176 3 6 0 1.112121 0.031992 2.283160 4 1 0 2.077973 0.204059 1.810821 5 6 0 1.057033 0.273568 3.767844 6 1 0 1.346918 1.310384 3.982683 7 1 0 0.050830 0.112935 4.166086 8 1 0 1.752872 -0.385484 4.295803 9 1 0 -0.961463 -0.164985 1.967505 10 1 0 -0.709176 0.734442 -0.370364 11 1 0 0.996720 0.222783 -0.412342 12 1 0 -0.305618 -0.981511 -0.425099 13 6 0 1.413513 -2.132100 2.284207 14 17 0 1.540202 -2.813482 0.629222 15 17 0 0.054904 -2.958889 3.137220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489659 0.000000 3 C 2.541650 1.365985 0.000000 4 H 2.762128 2.110914 1.088844 0.000000 5 C 3.927225 2.534296 1.505217 2.208413 0.000000 6 H 4.410209 3.143088 2.139578 2.544677 1.097805 7 H 4.174285 2.687916 2.162938 3.108840 1.094004 8 H 4.656996 3.327557 2.153039 2.574565 1.094204 9 H 2.204541 1.089949 2.106701 3.065764 2.740050 10 H 1.097961 2.134773 3.294200 3.578697 4.522904 11 H 1.093676 2.154805 2.704708 2.472227 4.180929 12 H 1.101904 2.148545 3.220534 3.476553 4.583973 13 C 3.422448 2.640700 2.184979 2.474518 2.848771 14 Cl 3.255234 3.277401 3.318958 3.284954 4.428801 15 Cl 4.308860 3.350750 3.285193 3.982007 3.442488 6 7 8 9 10 6 H 0.000000 7 H 1.774081 0.000000 8 H 1.771668 1.778256 0.000000 9 H 3.400923 2.436337 3.582904 0.000000 10 H 4.848531 4.641473 5.393425 2.517588 0.000000 11 H 4.541118 4.676406 4.807117 3.106206 1.781471 12 H 5.235666 4.733271 5.184549 2.611781 1.763618 13 C 3.839264 3.230875 2.685581 3.100057 4.446305 14 Cl 5.318771 4.826132 4.402751 3.881219 4.318175 15 Cl 4.539911 3.239550 3.293603 3.194860 5.150501 11 12 13 14 15 11 H 0.000000 12 H 1.773858 0.000000 13 C 3.604243 3.408755 0.000000 14 Cl 3.255631 2.806201 1.794243 0.000000 15 Cl 4.858955 4.090247 1.804723 2.918442 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410536 1.974530 0.749745 2 6 0 1.490506 0.492696 0.619913 3 6 0 1.513563 -0.204528 -0.554507 4 1 0 1.548725 0.358340 -1.485917 5 6 0 1.871194 -1.663046 -0.657001 6 1 0 2.885798 -1.765164 -1.063603 7 1 0 1.845931 -2.154682 0.319984 8 1 0 1.185660 -2.185776 -1.330854 9 1 0 1.508460 -0.077931 1.548380 10 1 0 2.197512 2.340247 1.422381 11 1 0 1.510718 2.478852 -0.215527 12 1 0 0.449863 2.283042 1.192599 13 6 0 -0.663765 -0.363304 -0.644871 14 17 0 -1.477864 1.233125 -0.555631 15 17 0 -1.278893 -1.391655 0.704624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6838782 1.4590278 0.9743700 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 422.9645962451 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.71D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000172 -0.002014 -0.008023 Ang= 0.95 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61275247 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000073869 -0.000520788 -0.000112617 2 6 -0.000214589 0.001353620 0.000368107 3 6 0.000304868 -0.003322477 0.000383191 4 1 -0.000195658 0.000396416 -0.000429211 5 6 0.000125379 0.000695275 -0.000211543 6 1 -0.000259703 0.000051795 -0.000053721 7 1 0.000034971 -0.000366469 0.000148330 8 1 0.000297885 0.000220757 -0.000167171 9 1 -0.000099690 -0.000328028 0.000003888 10 1 -0.000064861 0.000156686 -0.000214407 11 1 -0.000017260 0.000181393 -0.000095153 12 1 0.000029178 0.000239443 0.000322577 13 6 0.000934274 0.001426073 0.000623173 14 17 -0.000164559 -0.000232157 0.000359829 15 17 -0.000784105 0.000048461 -0.000925274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003322477 RMS 0.000671263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001232445 RMS 0.000377213 Search for a saddle point. Step number 7 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00167 0.00857 0.01692 0.02401 Eigenvalues --- 0.03475 0.04496 0.05686 0.05873 0.06132 Eigenvalues --- 0.07134 0.07396 0.08492 0.09614 0.14891 Eigenvalues --- 0.15894 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16005 0.16052 0.18789 0.22473 0.24888 Eigenvalues --- 0.25737 0.26411 0.28285 0.31664 0.33428 Eigenvalues --- 0.33513 0.33923 0.33931 0.34298 0.34381 Eigenvalues --- 0.34415 0.34745 0.34864 0.53566 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D26 D25 1 -0.37797 0.35244 0.33943 0.32670 0.27104 D23 D27 D19 D20 D21 1 0.25804 0.24530 0.20972 0.20429 0.19288 RFO step: Lambda0=1.794610207D-03 Lambda=-2.32762296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04879761 RMS(Int)= 0.00154053 Iteration 2 RMS(Cart)= 0.00173402 RMS(Int)= 0.00004310 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00004307 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81505 0.00010 0.00000 0.00076 0.00076 2.81581 R2 2.07485 0.00022 0.00000 0.00218 0.00218 2.07703 R3 2.06675 0.00006 0.00000 0.00040 0.00040 2.06715 R4 2.08230 -0.00034 0.00000 -0.00362 -0.00362 2.07868 R5 2.58134 0.00002 0.00000 -0.00047 -0.00047 2.58086 R6 2.05970 0.00013 0.00000 0.00117 0.00117 2.06088 R7 2.05762 0.00008 0.00000 0.00073 0.00073 2.05835 R8 2.84445 -0.00019 0.00000 -0.00119 -0.00119 2.84325 R9 4.12901 -0.00123 0.00000 0.01766 0.01766 4.14668 R10 2.07455 -0.00003 0.00000 -0.00047 -0.00047 2.07408 R11 2.06737 0.00008 0.00000 0.00031 0.00031 2.06768 R12 2.06775 -0.00002 0.00000 0.00042 0.00042 2.06817 R13 3.39063 -0.00025 0.00000 -0.00017 -0.00017 3.39046 R14 3.41043 0.00013 0.00000 0.00204 0.00204 3.41247 A1 1.92437 0.00022 0.00000 0.00060 0.00060 1.92497 A2 1.95720 0.00014 0.00000 0.00097 0.00097 1.95817 A3 1.93943 -0.00034 0.00000 -0.00203 -0.00203 1.93740 A4 1.89805 -0.00020 0.00000 -0.00356 -0.00356 1.89450 A5 1.86024 0.00003 0.00000 0.00003 0.00003 1.86027 A6 1.88123 0.00014 0.00000 0.00395 0.00395 1.88518 A7 2.19392 0.00003 0.00000 0.00311 0.00310 2.19702 A8 2.03468 -0.00006 0.00000 -0.00388 -0.00389 2.03079 A9 2.05430 0.00003 0.00000 0.00052 0.00051 2.05480 A10 2.06251 0.00002 0.00000 0.00158 0.00144 2.06395 A11 2.16173 -0.00007 0.00000 -0.00040 -0.00051 2.16122 A12 1.62665 0.00016 0.00000 0.00896 0.00894 1.63559 A13 2.02082 -0.00006 0.00000 -0.00830 -0.00839 2.01242 A14 1.60517 0.00026 0.00000 0.01016 0.01018 1.61535 A15 1.73507 -0.00001 0.00000 0.00531 0.00533 1.74040 A16 1.91234 -0.00002 0.00000 -0.00275 -0.00276 1.90958 A17 1.94889 0.00016 0.00000 0.00442 0.00442 1.95331 A18 1.93476 -0.00024 0.00000 -0.00168 -0.00169 1.93307 A19 1.88631 0.00001 0.00000 0.00226 0.00226 1.88856 A20 1.88231 0.00006 0.00000 -0.00408 -0.00409 1.87822 A21 1.89738 0.00004 0.00000 0.00167 0.00166 1.89905 A22 1.96647 0.00076 0.00000 0.01417 0.01408 1.98055 A23 1.92851 -0.00110 0.00000 -0.03274 -0.03284 1.89567 A24 1.89141 -0.00066 0.00000 -0.02295 -0.02313 1.86828 D1 -2.25677 -0.00011 0.00000 0.07132 0.07133 -2.18544 D2 0.91110 0.00004 0.00000 0.08251 0.08251 0.99360 D3 -0.13902 -0.00011 0.00000 0.06787 0.06787 -0.07115 D4 3.02884 0.00004 0.00000 0.07906 0.07905 3.10789 D5 1.96777 -0.00007 0.00000 0.07217 0.07218 2.03995 D6 -1.14755 0.00008 0.00000 0.08336 0.08335 -1.06420 D7 0.08161 0.00030 0.00000 0.01787 0.01791 0.09952 D8 2.91719 -0.00018 0.00000 -0.01139 -0.01141 2.90578 D9 -1.55823 -0.00009 0.00000 0.00132 0.00131 -1.55692 D10 -3.08652 0.00015 0.00000 0.00651 0.00654 -3.07998 D11 -0.25094 -0.00033 0.00000 -0.02275 -0.02278 -0.27372 D12 1.55682 -0.00024 0.00000 -0.01004 -0.01006 1.54676 D13 -1.82254 0.00037 0.00000 -0.09862 -0.09864 -1.92119 D14 0.26672 0.00047 0.00000 -0.09480 -0.09483 0.17189 D15 2.38519 0.00046 0.00000 -0.09081 -0.09084 2.29435 D16 1.01967 -0.00008 0.00000 -0.12571 -0.12566 0.89401 D17 3.10893 0.00001 0.00000 -0.12189 -0.12185 2.98708 D18 -1.05579 0.00001 0.00000 -0.11790 -0.11786 -1.17364 D19 2.70951 0.00020 0.00000 -0.11337 -0.11339 2.59612 D20 -1.48441 0.00029 0.00000 -0.10956 -0.10958 -1.59399 D21 0.63406 0.00028 0.00000 -0.10557 -0.10559 0.52847 D22 0.96304 0.00000 0.00000 -0.05993 -0.05987 0.90317 D23 -1.15548 0.00112 0.00000 -0.01674 -0.01678 -1.17226 D24 -1.10280 -0.00004 0.00000 -0.06297 -0.06293 -1.16574 D25 3.06186 0.00107 0.00000 -0.01979 -0.01984 3.04201 D26 -3.13688 -0.00003 0.00000 -0.05720 -0.05715 3.08916 D27 1.02779 0.00108 0.00000 -0.01401 -0.01406 1.01373 Item Value Threshold Converged? Maximum Force 0.001232 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.152409 0.001800 NO RMS Displacement 0.048844 0.001200 NO Predicted change in Energy= 3.158439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003401 -0.011152 -0.008288 2 6 0 0.004071 -0.058183 1.481030 3 6 0 1.104738 0.034197 2.284291 4 1 0 2.066184 0.247720 1.819044 5 6 0 1.040960 0.274260 3.768232 6 1 0 1.412076 1.282894 3.990853 7 1 0 0.019276 0.193587 4.151456 8 1 0 1.676036 -0.438043 4.304022 9 1 0 -0.962808 -0.213641 1.960945 10 1 0 -0.677453 0.774705 -0.364547 11 1 0 1.000099 0.180854 -0.416106 12 1 0 -0.361022 -0.958360 -0.432517 13 6 0 1.469799 -2.129527 2.274489 14 17 0 1.527537 -2.837182 0.626801 15 17 0 0.120354 -2.945737 3.154104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490061 0.000000 3 C 2.543800 1.365734 0.000000 4 H 2.767893 2.111905 1.089232 0.000000 5 C 3.926842 2.533169 1.504585 2.202526 0.000000 6 H 4.433063 3.174929 2.136832 2.493229 1.097557 7 H 4.164810 2.682312 2.165626 3.103693 1.094169 8 H 4.644993 3.302884 2.151442 2.607221 1.094426 9 H 2.202826 1.090569 2.107302 3.067211 2.742156 10 H 1.099115 2.136430 3.277331 3.545889 4.503693 11 H 1.093886 2.156000 2.706401 2.477278 4.185579 12 H 1.099990 2.145990 3.242633 3.523561 4.596868 13 C 3.442224 2.658646 2.194326 2.492872 2.862405 14 Cl 3.273037 3.282300 3.342283 3.350852 4.448192 15 Cl 4.315807 3.339261 3.256623 3.970744 3.404856 6 7 8 9 10 6 H 0.000000 7 H 1.775465 0.000000 8 H 1.769004 1.779631 0.000000 9 H 3.464133 2.434885 3.536081 0.000000 10 H 4.857355 4.606237 5.367048 2.542866 0.000000 11 H 4.561305 4.671702 4.808277 3.107893 1.780308 12 H 5.266241 4.741774 5.182194 2.577870 1.763026 13 C 3.820190 3.320223 2.650029 3.112315 4.473227 14 Cl 5.320263 4.887086 4.393162 3.855480 4.346318 15 Cl 4.500002 3.295494 3.167173 3.171942 5.182575 11 12 13 14 15 11 H 0.000000 12 H 1.775029 0.000000 13 C 3.577398 3.471515 0.000000 14 Cl 3.236416 2.866842 1.794153 0.000000 15 Cl 4.826585 4.128588 1.805803 2.894686 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387600 2.019790 0.708364 2 6 0 1.481406 0.536299 0.604749 3 6 0 1.515811 -0.184524 -0.554759 4 1 0 1.567152 0.358003 -1.497868 5 6 0 1.900589 -1.637291 -0.626810 6 1 0 2.873630 -1.732615 -1.125544 7 1 0 1.980061 -2.088492 0.366824 8 1 0 1.170659 -2.203203 -1.213934 9 1 0 1.489484 -0.015193 1.545564 10 1 0 2.212654 2.412162 1.319416 11 1 0 1.418843 2.505254 -0.271400 12 1 0 0.455456 2.321972 1.208134 13 6 0 -0.667355 -0.373484 -0.669426 14 17 0 -1.528929 1.193735 -0.526248 15 17 0 -1.228497 -1.412714 0.696606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6958108 1.4643854 0.9702533 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 423.2296658366 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.67D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999917 0.003518 -0.004750 -0.011424 Ang= 1.47 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61222526 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000701994 0.000042802 0.000180030 2 6 0.000229133 0.000572628 0.000563781 3 6 0.000263280 0.000317541 -0.001077328 4 1 -0.000411081 -0.000965751 -0.000914119 5 6 0.000431014 -0.000021325 0.000645016 6 1 -0.000644065 0.000142174 0.000003018 7 1 0.000229418 -0.000648565 0.000076449 8 1 0.000354252 0.000395981 0.000308103 9 1 0.000220343 0.000337421 0.000056687 10 1 -0.000050828 -0.000245343 0.000177968 11 1 -0.000101802 0.000209504 0.000091359 12 1 -0.000013967 -0.000484436 -0.000102671 13 6 -0.002663599 0.000064953 -0.000679516 14 17 0.001985195 0.000731432 -0.001000253 15 17 -0.000529286 -0.000449015 0.001671477 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663599 RMS 0.000719072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103497 RMS 0.000648762 Search for a saddle point. Step number 8 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00185 0.00856 0.01680 0.02402 Eigenvalues --- 0.03517 0.04507 0.05686 0.05873 0.06149 Eigenvalues --- 0.07134 0.07397 0.08624 0.09624 0.14899 Eigenvalues --- 0.15899 0.15993 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16052 0.18799 0.22470 0.24894 Eigenvalues --- 0.25787 0.26425 0.28310 0.31672 0.33431 Eigenvalues --- 0.33513 0.33923 0.33932 0.34298 0.34381 Eigenvalues --- 0.34415 0.34746 0.34865 0.53586 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D26 D25 1 0.39122 -0.33464 -0.33084 -0.31673 -0.31067 D23 D27 D19 D20 D21 1 -0.30687 -0.29275 -0.18047 -0.17666 -0.16624 RFO step: Lambda0=2.128179773D-03 Lambda=-2.82155337D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04196833 RMS(Int)= 0.00126993 Iteration 2 RMS(Cart)= 0.00134112 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00003205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81581 -0.00036 0.00000 -0.00004 -0.00004 2.81577 R2 2.07703 -0.00020 0.00000 -0.00064 -0.00064 2.07638 R3 2.06715 -0.00009 0.00000 0.00005 0.00005 2.06720 R4 2.07868 0.00046 0.00000 0.00128 0.00128 2.07996 R5 2.58086 -0.00139 0.00000 -0.00782 -0.00782 2.57305 R6 2.06088 -0.00022 0.00000 -0.00002 -0.00002 2.06086 R7 2.05835 -0.00016 0.00000 -0.00097 -0.00097 2.05738 R8 2.84325 0.00098 0.00000 0.00290 0.00290 2.84615 R9 4.14668 -0.00054 0.00000 0.09600 0.09600 4.24267 R10 2.07408 -0.00009 0.00000 -0.00005 -0.00005 2.07403 R11 2.06768 -0.00014 0.00000 -0.00038 -0.00038 2.06730 R12 2.06817 0.00010 0.00000 0.00047 0.00047 2.06863 R13 3.39046 0.00069 0.00000 -0.00117 -0.00117 3.38929 R14 3.41247 0.00141 0.00000 -0.00057 -0.00057 3.41191 A1 1.92497 -0.00017 0.00000 0.00111 0.00111 1.92608 A2 1.95817 -0.00002 0.00000 0.00019 0.00019 1.95837 A3 1.93740 -0.00008 0.00000 -0.00238 -0.00238 1.93502 A4 1.89450 0.00008 0.00000 0.00007 0.00007 1.89457 A5 1.86027 0.00009 0.00000 0.00030 0.00031 1.86058 A6 1.88518 0.00010 0.00000 0.00074 0.00074 1.88591 A7 2.19702 -0.00071 0.00000 -0.00361 -0.00363 2.19339 A8 2.03079 0.00051 0.00000 0.00236 0.00234 2.03313 A9 2.05480 0.00019 0.00000 0.00088 0.00087 2.05567 A10 2.06395 -0.00052 0.00000 -0.00143 -0.00147 2.06248 A11 2.16122 0.00028 0.00000 0.00235 0.00231 2.16353 A12 1.63559 -0.00059 0.00000 0.00831 0.00832 1.64391 A13 2.01242 0.00034 0.00000 0.00570 0.00553 2.01795 A14 1.61535 -0.00009 0.00000 -0.02394 -0.02392 1.59143 A15 1.74040 0.00034 0.00000 -0.00662 -0.00661 1.73378 A16 1.90958 0.00007 0.00000 0.00064 0.00064 1.91023 A17 1.95331 -0.00012 0.00000 0.00025 0.00025 1.95356 A18 1.93307 0.00048 0.00000 0.00422 0.00422 1.93729 A19 1.88856 -0.00004 0.00000 -0.00079 -0.00079 1.88777 A20 1.87822 -0.00018 0.00000 -0.00264 -0.00264 1.87558 A21 1.89905 -0.00024 0.00000 -0.00192 -0.00192 1.89713 A22 1.98055 -0.00141 0.00000 0.00364 0.00363 1.98417 A23 1.89567 0.00077 0.00000 -0.00418 -0.00420 1.89147 A24 1.86828 0.00210 0.00000 0.01919 0.01916 1.88744 D1 -2.18544 -0.00028 0.00000 -0.00916 -0.00916 -2.19460 D2 0.99360 -0.00011 0.00000 0.00256 0.00256 0.99616 D3 -0.07115 -0.00030 0.00000 -0.00815 -0.00816 -0.07931 D4 3.10789 -0.00013 0.00000 0.00356 0.00356 3.11145 D5 2.03995 -0.00024 0.00000 -0.00875 -0.00875 2.03119 D6 -1.06420 -0.00007 0.00000 0.00296 0.00296 -1.06123 D7 0.09952 -0.00005 0.00000 0.01084 0.01086 0.11039 D8 2.90578 0.00037 0.00000 0.03546 0.03544 2.94122 D9 -1.55692 0.00044 0.00000 0.03378 0.03378 -1.52314 D10 -3.07998 -0.00022 0.00000 -0.00099 -0.00096 -3.08094 D11 -0.27372 0.00020 0.00000 0.02363 0.02361 -0.25011 D12 1.54676 0.00027 0.00000 0.02195 0.02195 1.56871 D13 -1.92119 0.00024 0.00000 0.01576 0.01574 -1.90544 D14 0.17189 0.00016 0.00000 0.01536 0.01534 0.18722 D15 2.29435 0.00012 0.00000 0.01605 0.01603 2.31038 D16 0.89401 0.00050 0.00000 0.03851 0.03855 0.93255 D17 2.98708 0.00042 0.00000 0.03811 0.03814 3.02522 D18 -1.17364 0.00038 0.00000 0.03880 0.03884 -1.13481 D19 2.59612 0.00064 0.00000 0.00947 0.00945 2.60558 D20 -1.59399 0.00056 0.00000 0.00906 0.00905 -1.58494 D21 0.52847 0.00052 0.00000 0.00976 0.00974 0.53822 D22 0.90317 0.00137 0.00000 -0.06089 -0.06089 0.84228 D23 -1.17226 -0.00092 0.00000 -0.08443 -0.08445 -1.25671 D24 -1.16574 0.00195 0.00000 -0.05782 -0.05773 -1.22347 D25 3.04201 -0.00034 0.00000 -0.08136 -0.08129 2.96073 D26 3.08916 0.00158 0.00000 -0.05766 -0.05773 3.03144 D27 1.01373 -0.00071 0.00000 -0.08121 -0.08129 0.93244 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.173626 0.001800 NO RMS Displacement 0.042096 0.001200 NO Predicted change in Energy= 1.525480D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013457 -0.000012 -0.015459 2 6 0 -0.000578 -0.028425 1.474244 3 6 0 1.093759 0.053134 2.280299 4 1 0 2.059005 0.252632 1.817902 5 6 0 1.027718 0.269797 3.769287 6 1 0 1.381677 1.281009 4.007469 7 1 0 0.008271 0.166311 4.152413 8 1 0 1.674694 -0.437666 4.297709 9 1 0 -0.972049 -0.170702 1.948919 10 1 0 -0.655595 0.787457 -0.389048 11 1 0 1.015991 0.176045 -0.416183 12 1 0 -0.357300 -0.950164 -0.429243 13 6 0 1.484292 -2.157568 2.250806 14 17 0 1.457675 -2.872017 0.605929 15 17 0 0.212233 -2.973439 3.238765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490040 0.000000 3 C 2.537791 1.361598 0.000000 4 H 2.758498 2.106888 1.088720 0.000000 5 C 3.927573 2.532500 1.506118 2.207205 0.000000 6 H 4.438130 3.168986 2.138619 2.512078 1.097528 7 H 4.171193 2.685254 2.167004 3.108521 1.093968 8 H 4.642701 3.308470 2.155995 2.602624 1.094674 9 H 2.204346 1.090558 2.104158 3.063278 2.739863 10 H 1.098775 2.136953 3.274887 3.539169 4.515891 11 H 1.093915 2.156139 2.700402 2.466755 4.186537 12 H 1.100666 2.144788 3.233233 3.512109 4.586309 13 C 3.457508 2.709454 2.245125 2.515306 2.899370 14 Cl 3.274187 3.311569 3.390052 3.404983 4.479139 15 Cl 4.412567 3.439757 3.294827 3.979567 3.386008 6 7 8 9 10 6 H 0.000000 7 H 1.774769 0.000000 8 H 1.767468 1.778445 0.000000 9 H 3.447480 2.435157 3.548709 0.000000 10 H 4.870671 4.631567 5.375581 2.546429 0.000000 11 H 4.574207 4.678425 4.799094 3.109059 1.780102 12 H 5.261804 4.729876 5.170660 2.577039 1.763497 13 C 3.862668 3.345916 2.680322 3.173702 4.496790 14 Cl 5.368787 4.889760 4.427459 3.873536 4.341386 15 Cl 4.478709 3.276336 3.112925 3.304778 5.297026 11 12 13 14 15 11 H 0.000000 12 H 1.776076 0.000000 13 C 3.574617 3.468710 0.000000 14 Cl 3.245069 2.838879 1.793534 0.000000 15 Cl 4.891208 4.227563 1.805503 2.914315 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.597397 1.915087 0.648803 2 6 0 1.571117 0.426358 0.592096 3 6 0 1.521255 -0.324240 -0.542833 4 1 0 1.603725 0.186401 -1.500828 5 6 0 1.744513 -1.813322 -0.577227 6 1 0 2.706137 -2.027576 -1.060905 7 1 0 1.763840 -2.246876 0.426976 8 1 0 0.964794 -2.313513 -1.160459 9 1 0 1.546206 -0.096503 1.548815 10 1 0 2.459215 2.260037 1.236668 11 1 0 1.652141 2.365827 -0.346430 12 1 0 0.698377 2.304270 1.150564 13 6 0 -0.720300 -0.289039 -0.664388 14 17 0 -1.426703 1.348127 -0.470873 15 17 0 -1.377905 -1.343488 0.645396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6837052 1.4582445 0.9391428 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.9091008112 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.68D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.998968 -0.001384 -0.001416 0.045382 Ang= -5.21 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61204911 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000304809 0.000382499 -0.000206376 2 6 -0.000368029 -0.001379451 0.000630247 3 6 0.000484863 0.002000002 0.000745417 4 1 -0.000001749 -0.000905077 -0.000448423 5 6 0.000901304 0.000027411 -0.000587330 6 1 -0.000460805 0.000259186 -0.000007587 7 1 0.000010697 -0.000568425 -0.000069241 8 1 0.000296640 0.000279313 -0.000095436 9 1 -0.000154021 0.000383917 -0.000088540 10 1 -0.000126754 -0.000131081 -0.000110322 11 1 -0.000080785 0.000136282 0.000106381 12 1 0.000169999 0.000071957 -0.000140379 13 6 -0.000248282 -0.000742432 0.000990073 14 17 0.000120367 0.000215117 0.000915616 15 17 -0.000238636 -0.000029218 -0.001634103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000002 RMS 0.000596359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001409924 RMS 0.000428576 Search for a saddle point. Step number 9 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00347 0.00199 0.00848 0.01698 0.02409 Eigenvalues --- 0.03709 0.04584 0.05688 0.05873 0.06148 Eigenvalues --- 0.07134 0.07397 0.08741 0.09626 0.14902 Eigenvalues --- 0.15903 0.15994 0.16000 0.16000 0.16003 Eigenvalues --- 0.16011 0.16052 0.18823 0.22471 0.24894 Eigenvalues --- 0.25831 0.26445 0.28312 0.31691 0.33434 Eigenvalues --- 0.33516 0.33923 0.33932 0.34298 0.34381 Eigenvalues --- 0.34415 0.34746 0.34865 0.53595 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D26 D25 1 -0.58757 0.36827 0.35025 0.33701 0.26739 D23 D27 A14 D18 D17 1 0.24937 0.23613 0.10443 -0.10418 -0.10219 RFO step: Lambda0=2.628982364D-04 Lambda=-6.93192687D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07499265 RMS(Int)= 0.00300679 Iteration 2 RMS(Cart)= 0.00320110 RMS(Int)= 0.00016918 Iteration 3 RMS(Cart)= 0.00000713 RMS(Int)= 0.00016908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81577 0.00036 0.00000 0.00419 0.00419 2.81996 R2 2.07638 0.00002 0.00000 -0.00109 -0.00109 2.07529 R3 2.06720 -0.00009 0.00000 0.00005 0.00005 2.06725 R4 2.07996 -0.00007 0.00000 0.00091 0.00091 2.08086 R5 2.57305 0.00061 0.00000 -0.00461 -0.00461 2.56844 R6 2.06086 0.00005 0.00000 0.00135 0.00135 2.06221 R7 2.05738 0.00002 0.00000 -0.00029 -0.00029 2.05709 R8 2.84615 -0.00078 0.00000 -0.00462 -0.00462 2.84153 R9 4.24267 0.00048 0.00000 0.18637 0.18637 4.42904 R10 2.07403 0.00009 0.00000 0.00127 0.00127 2.07530 R11 2.06730 0.00002 0.00000 0.00056 0.00056 2.06786 R12 2.06863 -0.00005 0.00000 -0.00084 -0.00084 2.06780 R13 3.38929 -0.00093 0.00000 -0.01315 -0.01315 3.37614 R14 3.41191 -0.00071 0.00000 -0.02079 -0.02079 3.39112 A1 1.92608 0.00014 0.00000 0.00705 0.00705 1.93313 A2 1.95837 -0.00019 0.00000 -0.00250 -0.00250 1.95586 A3 1.93502 0.00026 0.00000 0.00010 0.00009 1.93511 A4 1.89457 -0.00001 0.00000 0.00156 0.00156 1.89613 A5 1.86058 -0.00016 0.00000 -0.00199 -0.00200 1.85858 A6 1.88591 -0.00005 0.00000 -0.00438 -0.00439 1.88153 A7 2.19339 0.00020 0.00000 0.00209 0.00200 2.19539 A8 2.03313 -0.00022 0.00000 -0.00360 -0.00369 2.02944 A9 2.05567 0.00004 0.00000 0.00254 0.00245 2.05812 A10 2.06248 0.00020 0.00000 0.01133 0.01163 2.07411 A11 2.16353 0.00001 0.00000 -0.00225 -0.00220 2.16134 A12 1.64391 -0.00043 0.00000 0.03598 0.03600 1.67991 A13 2.01795 -0.00013 0.00000 -0.00185 -0.00254 2.01541 A14 1.59143 0.00009 0.00000 -0.04281 -0.04299 1.54844 A15 1.73378 0.00012 0.00000 -0.02007 -0.02012 1.71366 A16 1.91023 0.00011 0.00000 0.00377 0.00377 1.91400 A17 1.95356 -0.00026 0.00000 -0.00362 -0.00362 1.94994 A18 1.93729 -0.00004 0.00000 -0.00039 -0.00040 1.93690 A19 1.88777 0.00008 0.00000 -0.00079 -0.00079 1.88698 A20 1.87558 0.00004 0.00000 0.00211 0.00210 1.87768 A21 1.89713 0.00009 0.00000 -0.00088 -0.00088 1.89624 A22 1.98417 0.00012 0.00000 -0.01800 -0.01823 1.96594 A23 1.89147 0.00028 0.00000 -0.00914 -0.00939 1.88208 A24 1.88744 -0.00100 0.00000 -0.02050 -0.02099 1.86645 D1 -2.19460 0.00002 0.00000 -0.06113 -0.06115 -2.25574 D2 0.99616 -0.00025 0.00000 -0.08680 -0.08678 0.90938 D3 -0.07931 -0.00003 0.00000 -0.05589 -0.05591 -0.13522 D4 3.11145 -0.00030 0.00000 -0.08156 -0.08154 3.02991 D5 2.03119 -0.00004 0.00000 -0.06315 -0.06317 1.96802 D6 -1.06123 -0.00031 0.00000 -0.08882 -0.08880 -1.15004 D7 0.11039 -0.00044 0.00000 -0.02042 -0.02044 0.08995 D8 2.94122 -0.00016 0.00000 0.00726 0.00725 2.94847 D9 -1.52314 -0.00032 0.00000 0.00768 0.00765 -1.51550 D10 -3.08094 -0.00017 0.00000 0.00540 0.00542 -3.07552 D11 -0.25011 0.00011 0.00000 0.03308 0.03311 -0.21700 D12 1.56871 -0.00006 0.00000 0.03349 0.03350 1.60221 D13 -1.90544 0.00009 0.00000 0.14601 0.14602 -1.75943 D14 0.18722 0.00009 0.00000 0.14522 0.14522 0.33244 D15 2.31038 -0.00001 0.00000 0.14128 0.14128 2.45167 D16 0.93255 0.00042 0.00000 0.17519 0.17516 1.10771 D17 3.02522 0.00042 0.00000 0.17440 0.17436 -3.08360 D18 -1.13481 0.00032 0.00000 0.17046 0.17043 -0.96438 D19 2.60558 0.00054 0.00000 0.11642 0.11646 2.72204 D20 -1.58494 0.00054 0.00000 0.11563 0.11566 -1.46928 D21 0.53822 0.00045 0.00000 0.11170 0.11173 0.64994 D22 0.84228 0.00042 0.00000 -0.06793 -0.06792 0.77436 D23 -1.25671 0.00141 0.00000 -0.02403 -0.02429 -1.28100 D24 -1.22347 0.00024 0.00000 -0.07753 -0.07692 -1.30038 D25 2.96073 0.00123 0.00000 -0.03364 -0.03329 2.92744 D26 3.03144 0.00035 0.00000 -0.06527 -0.06550 2.96593 D27 0.93244 0.00133 0.00000 -0.02138 -0.02187 0.91057 Item Value Threshold Converged? Maximum Force 0.001410 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.235882 0.001800 NO RMS Displacement 0.075174 0.001200 NO Predicted change in Energy=-2.799296D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017478 0.041159 -0.028366 2 6 0 0.000521 0.011552 1.463501 3 6 0 1.092053 0.060570 2.271880 4 1 0 2.071775 0.212920 1.822535 5 6 0 1.023504 0.268170 3.759576 6 1 0 1.256854 1.314512 3.997834 7 1 0 0.028104 0.043123 4.154476 8 1 0 1.755286 -0.359750 4.276832 9 1 0 -0.980064 -0.078497 1.933841 10 1 0 -0.673490 0.804459 -0.410436 11 1 0 1.016851 0.244749 -0.423983 12 1 0 -0.319406 -0.921386 -0.443744 13 6 0 1.510614 -2.245497 2.275673 14 17 0 1.383035 -2.970296 0.647714 15 17 0 0.260133 -3.029396 3.296475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492257 0.000000 3 C 2.538940 1.359161 0.000000 4 H 2.770465 2.111764 1.088567 0.000000 5 C 3.925828 2.526719 1.503674 2.203191 0.000000 6 H 4.400883 3.114309 2.139730 2.570900 1.098203 7 H 4.182857 2.691302 2.162513 3.105378 1.094265 8 H 4.659982 3.336449 2.153225 2.540017 1.094231 9 H 2.204465 1.091273 2.104109 3.067741 2.732722 10 H 1.098198 2.143509 3.296259 3.587835 4.533916 11 H 1.093941 2.156363 2.703193 2.482080 4.183630 12 H 1.101146 2.147163 3.214198 3.484311 4.570159 13 C 3.573073 2.834480 2.343748 2.562041 2.959353 14 Cl 3.375010 3.386483 3.450904 3.462287 4.505620 15 Cl 4.532302 3.560134 3.360026 3.995893 3.416305 6 7 8 9 10 6 H 0.000000 7 H 1.775047 0.000000 8 H 1.769018 1.777761 0.000000 9 H 3.347289 2.441805 3.612595 0.000000 10 H 4.839341 4.680843 5.405997 2.523734 0.000000 11 H 4.555706 4.688343 4.796703 3.106684 1.780648 12 H 5.216460 4.711122 5.186870 2.607651 1.762107 13 C 3.962814 3.311423 2.760533 3.319069 4.613862 14 Cl 5.440478 4.818082 4.485980 3.949793 4.426934 15 Cl 4.511639 3.198496 3.213035 3.478888 5.413989 11 12 13 14 15 11 H 0.000000 12 H 1.773652 0.000000 13 C 3.705843 3.535177 0.000000 14 Cl 3.408685 2.878823 1.786578 0.000000 15 Cl 5.013427 4.332299 1.794502 2.877558 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.877241 1.768004 0.588470 2 6 0 1.685555 0.288216 0.570751 3 6 0 1.519694 -0.478498 -0.539185 4 1 0 1.607271 -0.010832 -1.518265 5 6 0 1.568571 -1.981367 -0.533610 6 1 0 2.548579 -2.320582 -0.894951 7 1 0 1.417020 -2.387797 0.471010 8 1 0 0.807725 -2.400498 -1.199030 9 1 0 1.657271 -0.206977 1.542791 10 1 0 2.752166 2.039962 1.193932 11 1 0 2.007231 2.177582 -0.417540 12 1 0 1.011355 2.270326 1.047203 13 6 0 -0.805439 -0.220762 -0.682313 14 17 0 -1.326983 1.469043 -0.428515 15 17 0 -1.548449 -1.199322 0.625583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7046794 1.3946114 0.9049316 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 417.6029552167 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 129 RedAO= T EigKep= 3.78D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998694 0.003656 -0.003516 0.050839 Ang= 5.86 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61206435 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000476657 -0.001065740 0.000051400 2 6 0.001705838 -0.000446700 0.001592879 3 6 -0.001662016 0.004376282 -0.000762965 4 1 -0.000483576 -0.000513470 -0.001333062 5 6 0.000407034 -0.000711237 0.000010275 6 1 -0.000030849 -0.000038104 0.000046137 7 1 0.000065811 0.000060773 0.000261154 8 1 0.000086501 -0.000090648 0.000302752 9 1 0.000246759 -0.000529298 0.000079907 10 1 0.000073248 0.000091365 0.000291305 11 1 0.000113293 0.000048289 -0.000038804 12 1 -0.000033760 -0.000115883 -0.000024581 13 6 -0.002408378 -0.002270865 -0.000380204 14 17 0.001975054 0.000836942 -0.001555779 15 17 -0.000531615 0.000368293 0.001459587 ------------------------------------------------------------------- Cartesian Forces: Max 0.004376282 RMS 0.001093342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003160573 RMS 0.000898245 Search for a saddle point. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00458 0.00231 0.00760 0.01596 0.02406 Eigenvalues --- 0.03479 0.04263 0.05685 0.05807 0.05941 Eigenvalues --- 0.07134 0.07398 0.08798 0.09650 0.14925 Eigenvalues --- 0.15887 0.15992 0.15999 0.16001 0.16003 Eigenvalues --- 0.16015 0.16050 0.18731 0.22475 0.24913 Eigenvalues --- 0.25880 0.26510 0.28527 0.31668 0.33433 Eigenvalues --- 0.33525 0.33923 0.33932 0.34298 0.34381 Eigenvalues --- 0.34417 0.34746 0.34865 0.53609 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D26 D25 1 -0.68704 0.26647 0.26627 0.25819 0.23910 D23 D27 D11 D8 D18 1 0.23891 0.23083 -0.13512 -0.11299 -0.11220 RFO step: Lambda0=3.766911416D-06 Lambda=-5.40859761D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02682007 RMS(Int)= 0.00029898 Iteration 2 RMS(Cart)= 0.00041225 RMS(Int)= 0.00004533 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00004533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81996 -0.00029 0.00000 -0.00127 -0.00127 2.81868 R2 2.07529 -0.00008 0.00000 -0.00013 -0.00013 2.07517 R3 2.06725 0.00013 0.00000 0.00024 0.00024 2.06749 R4 2.08086 0.00012 0.00000 0.00028 0.00028 2.08115 R5 2.56844 -0.00316 0.00000 -0.00327 -0.00327 2.56517 R6 2.06221 -0.00014 0.00000 -0.00088 -0.00088 2.06133 R7 2.05709 0.00004 0.00000 0.00009 0.00009 2.05718 R8 2.84153 0.00048 0.00000 -0.00015 -0.00015 2.84138 R9 4.42904 0.00088 0.00000 -0.00685 -0.00685 4.42219 R10 2.07530 -0.00003 0.00000 -0.00009 -0.00009 2.07521 R11 2.06786 0.00002 0.00000 -0.00004 -0.00004 2.06782 R12 2.06780 0.00025 0.00000 0.00078 0.00078 2.06857 R13 3.37614 0.00094 0.00000 0.00369 0.00369 3.37984 R14 3.39112 0.00104 0.00000 0.00598 0.00598 3.39710 A1 1.93313 -0.00042 0.00000 -0.00438 -0.00438 1.92875 A2 1.95586 0.00005 0.00000 0.00058 0.00058 1.95645 A3 1.93511 0.00007 0.00000 0.00208 0.00208 1.93719 A4 1.89613 0.00010 0.00000 -0.00010 -0.00010 1.89603 A5 1.85858 0.00019 0.00000 0.00117 0.00118 1.85976 A6 1.88153 0.00003 0.00000 0.00076 0.00076 1.88228 A7 2.19539 -0.00074 0.00000 -0.00342 -0.00344 2.19195 A8 2.02944 0.00054 0.00000 0.00452 0.00450 2.03395 A9 2.05812 0.00019 0.00000 -0.00088 -0.00090 2.05722 A10 2.07411 -0.00072 0.00000 -0.00554 -0.00563 2.06848 A11 2.16134 0.00091 0.00000 0.00529 0.00512 2.16645 A12 1.67991 -0.00241 0.00000 -0.03852 -0.03852 1.64139 A13 2.01541 0.00008 0.00000 0.00697 0.00687 2.02227 A14 1.54844 0.00033 0.00000 0.00996 0.00985 1.55829 A15 1.71366 0.00112 0.00000 0.00572 0.00575 1.71942 A16 1.91400 -0.00003 0.00000 -0.00040 -0.00040 1.91360 A17 1.94994 0.00034 0.00000 0.00203 0.00203 1.95196 A18 1.93690 0.00022 0.00000 -0.00013 -0.00013 1.93677 A19 1.88698 -0.00017 0.00000 -0.00036 -0.00036 1.88662 A20 1.87768 -0.00011 0.00000 -0.00072 -0.00072 1.87696 A21 1.89624 -0.00027 0.00000 -0.00053 -0.00053 1.89571 A22 1.96594 -0.00168 0.00000 0.00143 0.00138 1.96732 A23 1.88208 -0.00124 0.00000 0.00669 0.00662 1.88871 A24 1.86645 0.00290 0.00000 0.02124 0.02112 1.88757 D1 -2.25574 -0.00017 0.00000 0.03314 0.03315 -2.22260 D2 0.90938 0.00033 0.00000 0.02226 0.02226 0.93164 D3 -0.13522 -0.00030 0.00000 0.03033 0.03033 -0.10488 D4 3.02991 0.00020 0.00000 0.01945 0.01944 3.04935 D5 1.96802 -0.00019 0.00000 0.03314 0.03315 2.00117 D6 -1.15004 0.00031 0.00000 0.02226 0.02226 -1.12778 D7 0.08995 -0.00028 0.00000 -0.02281 -0.02271 0.06724 D8 2.94847 0.00085 0.00000 0.00698 0.00696 2.95543 D9 -1.51550 0.00077 0.00000 -0.01216 -0.01221 -1.52771 D10 -3.07552 -0.00079 0.00000 -0.01170 -0.01162 -3.08715 D11 -0.21700 0.00035 0.00000 0.01808 0.01804 -0.19896 D12 1.60221 0.00026 0.00000 -0.00106 -0.00112 1.60109 D13 -1.75943 -0.00096 0.00000 -0.02277 -0.02282 -1.78224 D14 0.33244 -0.00098 0.00000 -0.02218 -0.02223 0.31021 D15 2.45167 -0.00094 0.00000 -0.02155 -0.02160 2.43007 D16 1.10771 0.00001 0.00000 0.00427 0.00430 1.11202 D17 -3.08360 -0.00001 0.00000 0.00486 0.00489 -3.07871 D18 -0.96438 0.00004 0.00000 0.00549 0.00552 -0.95886 D19 2.72204 0.00094 0.00000 0.01934 0.01935 2.74139 D20 -1.46928 0.00092 0.00000 0.01992 0.01994 -1.44934 D21 0.64994 0.00096 0.00000 0.02056 0.02057 0.67052 D22 0.77436 0.00116 0.00000 0.04473 0.04471 0.81907 D23 -1.28100 -0.00064 0.00000 0.01348 0.01340 -1.26761 D24 -1.30038 0.00193 0.00000 0.05053 0.05058 -1.24980 D25 2.92744 0.00013 0.00000 0.01928 0.01927 2.94671 D26 2.96593 0.00175 0.00000 0.04175 0.04181 3.00775 D27 0.91057 -0.00004 0.00000 0.01050 0.01050 0.92107 Item Value Threshold Converged? Maximum Force 0.003161 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.092986 0.001800 NO RMS Displacement 0.026731 0.001200 NO Predicted change in Energy=-2.731488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022383 0.020194 -0.019356 2 6 0 0.003631 -0.003554 1.471921 3 6 0 1.093713 0.074813 2.277026 4 1 0 2.068990 0.226974 1.817939 5 6 0 1.030287 0.278595 3.765397 6 1 0 1.259887 1.325467 4.004744 7 1 0 0.038422 0.048037 4.165923 8 1 0 1.768177 -0.346565 4.278168 9 1 0 -0.973878 -0.103999 1.945467 10 1 0 -0.662054 0.789706 -0.400526 11 1 0 1.023409 0.215554 -0.415288 12 1 0 -0.322961 -0.940006 -0.433608 13 6 0 1.478214 -2.233440 2.259393 14 17 0 1.404101 -2.933512 0.615235 15 17 0 0.210926 -3.021873 3.261375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491584 0.000000 3 C 2.534581 1.357429 0.000000 4 H 2.758082 2.106794 1.088614 0.000000 5 C 3.925174 2.528569 1.503595 2.207750 0.000000 6 H 4.407782 3.124047 2.139337 2.577490 1.098155 7 H 4.185402 2.694721 2.163860 3.109382 1.094246 8 H 4.653066 3.332612 2.153377 2.544044 1.094642 9 H 2.206465 1.090806 2.101627 3.063471 2.734080 10 H 1.098132 2.139732 3.280712 3.563265 4.525502 11 H 1.094067 2.156273 2.696907 2.465903 4.181166 12 H 1.101295 2.148172 3.222476 3.486077 4.576888 13 C 3.520086 2.786916 2.340124 2.568567 2.962939 14 Cl 3.322082 3.358554 3.450784 3.446338 4.514520 15 Cl 4.478048 3.515020 3.367153 4.011348 3.437802 6 7 8 9 10 6 H 0.000000 7 H 1.774763 0.000000 8 H 1.768844 1.777740 0.000000 9 H 3.357633 2.445054 3.608211 0.000000 10 H 4.836042 4.679017 5.393265 2.529749 0.000000 11 H 4.563389 4.688897 4.785310 3.108768 1.780633 12 H 5.228455 4.718317 5.189013 2.604343 1.762947 13 C 3.969853 3.303482 2.778458 3.262794 4.560189 14 Cl 5.445041 4.833436 4.499103 3.928161 4.377570 15 Cl 4.533462 3.205044 3.258246 3.413116 5.357215 11 12 13 14 15 11 H 0.000000 12 H 1.774363 0.000000 13 C 3.654906 3.488475 0.000000 14 Cl 3.335194 2.838465 1.788533 0.000000 15 Cl 4.965774 4.274588 1.797669 2.904054 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.714667 1.859444 0.626116 2 6 0 1.629024 0.370849 0.586474 3 6 0 1.556842 -0.386636 -0.537634 4 1 0 1.624417 0.109840 -1.504084 5 6 0 1.702094 -1.883070 -0.557280 6 1 0 2.707508 -2.151765 -0.907836 7 1 0 1.560907 -2.318831 0.436477 8 1 0 0.980853 -2.337663 -1.243863 9 1 0 1.612442 -0.142145 1.548982 10 1 0 2.568001 2.179547 1.238692 11 1 0 1.819719 2.292383 -0.373139 12 1 0 0.815128 2.294189 1.089448 13 6 0 -0.776254 -0.263188 -0.670320 14 17 0 -1.393286 1.401576 -0.454259 15 17 0 -1.468314 -1.290397 0.632564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6900114 1.4091260 0.9139279 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.0684564581 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999524 -0.002540 0.004327 -0.030436 Ang= -3.54 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61239109 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000248364 -0.000814013 -0.000312472 2 6 0.000297467 0.000404292 0.000906558 3 6 -0.000541222 0.002122723 0.000112283 4 1 -0.000152259 -0.000094557 -0.000537370 5 6 0.000821023 -0.000442447 -0.000276632 6 1 -0.000012269 0.000025585 0.000074353 7 1 0.000014988 0.000014159 -0.000025970 8 1 -0.000011945 -0.000076178 -0.000001422 9 1 -0.000120235 -0.000553580 -0.000193919 10 1 -0.000006744 0.000117362 -0.000100551 11 1 -0.000031365 0.000102322 0.000065384 12 1 0.000021775 0.000276359 0.000068097 13 6 0.000230556 -0.001036531 0.000919197 14 17 0.000194976 -0.000077077 0.000487849 15 17 -0.000456381 0.000031582 -0.001185384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002122723 RMS 0.000523585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243458 RMS 0.000366183 Search for a saddle point. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00388 0.00023 0.00276 0.01531 0.02429 Eigenvalues --- 0.03230 0.04108 0.05661 0.05722 0.05905 Eigenvalues --- 0.07133 0.07401 0.09177 0.09727 0.14898 Eigenvalues --- 0.15895 0.15990 0.15998 0.16000 0.16004 Eigenvalues --- 0.16024 0.16053 0.18673 0.22476 0.24879 Eigenvalues --- 0.25952 0.26627 0.28628 0.31664 0.33436 Eigenvalues --- 0.33527 0.33923 0.33933 0.34298 0.34381 Eigenvalues --- 0.34417 0.34747 0.34865 0.53601 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D26 D1 1 0.72652 -0.21624 -0.21116 -0.20422 0.19232 D5 D3 D25 D2 D23 1 0.18713 0.17780 -0.14816 0.14682 -0.14308 RFO step: Lambda0=2.606170575D-05 Lambda=-1.20795234D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12378187 RMS(Int)= 0.01764215 Iteration 2 RMS(Cart)= 0.02675210 RMS(Int)= 0.00062847 Iteration 3 RMS(Cart)= 0.00058770 RMS(Int)= 0.00033604 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00033604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81868 0.00027 0.00000 0.00180 0.00180 2.82048 R2 2.07517 0.00012 0.00000 0.00251 0.00251 2.07768 R3 2.06749 -0.00003 0.00000 -0.00125 -0.00125 2.06623 R4 2.08115 -0.00027 0.00000 -0.00452 -0.00452 2.07662 R5 2.56517 -0.00016 0.00000 0.01176 0.01176 2.57693 R6 2.06133 0.00007 0.00000 -0.00062 -0.00062 2.06070 R7 2.05718 0.00008 0.00000 0.00231 0.00231 2.05950 R8 2.84138 -0.00033 0.00000 -0.00692 -0.00692 2.83447 R9 4.42219 0.00106 0.00000 -0.07525 -0.07525 4.34695 R10 2.07521 0.00004 0.00000 -0.00012 -0.00012 2.07509 R11 2.06782 -0.00003 0.00000 -0.00070 -0.00070 2.06713 R12 2.06857 0.00003 0.00000 0.00059 0.00059 2.06916 R13 3.37984 -0.00043 0.00000 -0.00027 -0.00027 3.37957 R14 3.39710 -0.00035 0.00000 0.00979 0.00979 3.40689 A1 1.92875 0.00007 0.00000 -0.00676 -0.00678 1.92197 A2 1.95645 -0.00011 0.00000 -0.00384 -0.00388 1.95256 A3 1.93719 0.00009 0.00000 0.01086 0.01086 1.94805 A4 1.89603 -0.00007 0.00000 -0.00589 -0.00595 1.89008 A5 1.85976 -0.00005 0.00000 -0.00038 -0.00037 1.85939 A6 1.88228 0.00007 0.00000 0.00617 0.00615 1.88843 A7 2.19195 0.00025 0.00000 0.00428 0.00406 2.19601 A8 2.03395 -0.00037 0.00000 -0.00643 -0.00665 2.02730 A9 2.05722 0.00012 0.00000 0.00257 0.00235 2.05957 A10 2.06848 -0.00004 0.00000 -0.00285 -0.00180 2.06668 A11 2.16645 0.00034 0.00000 0.01062 0.00938 2.17584 A12 1.64139 -0.00030 0.00000 -0.08693 -0.08683 1.55456 A13 2.02227 -0.00021 0.00000 0.00031 -0.00016 2.02211 A14 1.55829 0.00032 0.00000 0.06132 0.06123 1.61952 A15 1.71942 -0.00036 0.00000 -0.00125 -0.00118 1.71823 A16 1.91360 0.00012 0.00000 0.00312 0.00313 1.91673 A17 1.95196 -0.00005 0.00000 -0.00330 -0.00331 1.94866 A18 1.93677 -0.00005 0.00000 -0.00560 -0.00561 1.93116 A19 1.88662 -0.00004 0.00000 0.00138 0.00138 1.88801 A20 1.87696 -0.00000 0.00000 0.00350 0.00351 1.88047 A21 1.89571 0.00001 0.00000 0.00132 0.00130 1.89701 A22 1.96732 0.00062 0.00000 0.00161 0.00163 1.96894 A23 1.88871 -0.00035 0.00000 0.01605 0.01606 1.90477 A24 1.88757 -0.00075 0.00000 -0.03414 -0.03411 1.85346 D1 -2.22260 -0.00007 0.00000 0.24352 0.24345 -1.97915 D2 0.93164 0.00019 0.00000 0.20349 0.20351 1.13515 D3 -0.10488 -0.00018 0.00000 0.22861 0.22858 0.12369 D4 3.04935 0.00008 0.00000 0.18858 0.18864 -3.04519 D5 2.00117 -0.00011 0.00000 0.24146 0.24143 2.24260 D6 -1.12778 0.00015 0.00000 0.20143 0.20149 -0.92628 D7 0.06724 0.00001 0.00000 -0.07452 -0.07449 -0.00725 D8 2.95543 0.00040 0.00000 -0.03584 -0.03590 2.91952 D9 -1.52771 -0.00019 0.00000 -0.09686 -0.09696 -1.62467 D10 -3.08715 -0.00025 0.00000 -0.03407 -0.03395 -3.12110 D11 -0.19896 0.00013 0.00000 0.00461 0.00464 -0.19432 D12 1.60109 -0.00045 0.00000 -0.05641 -0.05642 1.54467 D13 -1.78224 -0.00031 0.00000 -0.06920 -0.06931 -1.85155 D14 0.31021 -0.00031 0.00000 -0.06750 -0.06761 0.24260 D15 2.43007 -0.00036 0.00000 -0.07205 -0.07215 2.35792 D16 1.11202 0.00008 0.00000 -0.03192 -0.03187 1.08015 D17 -3.07871 0.00009 0.00000 -0.03022 -0.03017 -3.10889 D18 -0.95886 0.00004 0.00000 -0.03476 -0.03470 -0.99356 D19 2.74139 0.00023 0.00000 0.03654 0.03660 2.77799 D20 -1.44934 0.00023 0.00000 0.03824 0.03829 -1.41105 D21 0.67052 0.00018 0.00000 0.03370 0.03376 0.70428 D22 0.81907 0.00025 0.00000 0.22528 0.22411 1.04318 D23 -1.26761 0.00104 0.00000 0.25613 0.25498 -1.01263 D24 -1.24980 0.00027 0.00000 0.22572 0.22648 -1.02332 D25 2.94671 0.00106 0.00000 0.25657 0.25735 -3.07912 D26 3.00775 0.00046 0.00000 0.21563 0.21602 -3.05942 D27 0.92107 0.00124 0.00000 0.24649 0.24689 1.16796 Item Value Threshold Converged? Maximum Force 0.001243 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.578195 0.001800 NO RMS Displacement 0.143664 0.001200 NO Predicted change in Energy=-1.004038D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008483 -0.036720 0.009716 2 6 0 0.011154 -0.080833 1.501470 3 6 0 1.109127 0.095352 2.290751 4 1 0 2.069436 0.279847 1.809590 5 6 0 1.067207 0.316613 3.773685 6 1 0 1.291428 1.367510 3.999824 7 1 0 0.083264 0.080599 4.189279 8 1 0 1.818186 -0.300705 4.277540 9 1 0 -0.949657 -0.245563 1.990190 10 1 0 -0.587533 0.831852 -0.335386 11 1 0 0.999070 0.034172 -0.409022 12 1 0 -0.494967 -0.925754 -0.415180 13 6 0 1.423316 -2.183384 2.297833 14 17 0 1.665153 -2.855074 0.658110 15 17 0 -0.053451 -2.981522 2.955407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492535 0.000000 3 C 2.543544 1.363654 0.000000 4 H 2.767220 2.112239 1.089839 0.000000 5 C 3.930574 2.536961 1.499935 2.205331 0.000000 6 H 4.425222 3.158888 2.138352 2.566210 1.098089 7 H 4.182216 2.693619 2.158013 3.106043 1.093876 8 H 4.649809 3.319680 2.146382 2.547734 1.094952 9 H 2.202657 1.090477 2.108352 3.069787 2.750388 10 H 1.099460 2.136693 3.212115 3.459063 4.459607 11 H 1.093403 2.153877 2.702709 2.475536 4.192786 12 H 1.098902 2.154901 3.307241 3.602671 4.640092 13 C 3.448723 2.655017 2.300305 2.592945 2.924882 14 Cl 3.341345 3.338170 3.417557 3.364087 4.485972 15 Cl 4.165450 3.245320 3.355668 4.056609 3.578148 6 7 8 9 10 6 H 0.000000 7 H 1.775302 0.000000 8 H 1.771311 1.778521 0.000000 9 H 3.415128 2.451388 3.591095 0.000000 10 H 4.755152 4.635401 5.324402 2.588485 0.000000 11 H 4.615321 4.688842 4.769378 3.103548 1.777365 12 H 5.286070 4.748489 5.269060 2.540710 1.761850 13 C 3.939927 3.240205 2.760371 3.079090 4.479844 14 Cl 5.397865 4.856923 4.432663 3.926985 4.433402 15 Cl 4.670502 3.304196 3.526732 3.036495 5.065213 11 12 13 14 15 11 H 0.000000 12 H 1.775850 0.000000 13 C 3.524855 3.552729 0.000000 14 Cl 3.151219 3.088745 1.788391 0.000000 15 Cl 4.639138 3.972654 1.802850 2.871787 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133705 2.073472 0.833315 2 6 0 1.400539 0.618199 0.636742 3 6 0 1.611133 -0.000032 -0.560334 4 1 0 1.579896 0.602676 -1.467811 5 6 0 2.140888 -1.394310 -0.718935 6 1 0 3.183152 -1.359726 -1.062869 7 1 0 2.111084 -1.947103 0.224515 8 1 0 1.560840 -1.944986 -1.466746 9 1 0 1.452610 0.012466 1.542014 10 1 0 1.971304 2.542556 1.369226 11 1 0 0.999788 2.595232 -0.118190 12 1 0 0.237071 2.241470 1.446022 13 6 0 -0.636391 -0.478411 -0.666133 14 17 0 -1.659240 0.988455 -0.645462 15 17 0 -1.105172 -1.438813 0.785810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7219785 1.3669228 0.9874111 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 421.3961721336 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.72D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992985 0.001594 0.007695 -0.117979 Ang= 13.58 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61201911 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.001214071 -0.001581537 -0.000245487 2 6 0.002301053 0.004886801 0.002442404 3 6 -0.003753973 -0.002155360 -0.004351380 4 1 -0.000527746 -0.000067800 -0.000593437 5 6 0.000112695 -0.000691054 0.000677390 6 1 -0.000163673 0.000044622 -0.000124187 7 1 -0.000129757 -0.000108060 0.000366348 8 1 -0.000053324 0.000118514 -0.000015385 9 1 0.000589822 0.000425420 0.000401049 10 1 -0.000131089 -0.000073519 0.000150119 11 1 0.000237570 0.000665722 -0.000411547 12 1 0.000357275 -0.000332128 0.000594364 13 6 -0.001842789 -0.001762248 -0.000113001 14 17 0.002929938 0.001486942 -0.002888465 15 17 -0.001140074 -0.000856313 0.004111214 ------------------------------------------------------------------- Cartesian Forces: Max 0.004886801 RMS 0.001668269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892836 RMS 0.001502602 Search for a saddle point. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00393 0.00259 0.00308 0.01577 0.02441 Eigenvalues --- 0.03225 0.04109 0.05657 0.05718 0.05904 Eigenvalues --- 0.07133 0.07401 0.09213 0.09751 0.14815 Eigenvalues --- 0.15859 0.15984 0.15998 0.15999 0.16003 Eigenvalues --- 0.16028 0.16052 0.18757 0.22479 0.24886 Eigenvalues --- 0.26010 0.26726 0.28636 0.31667 0.33436 Eigenvalues --- 0.33527 0.33923 0.33933 0.34298 0.34382 Eigenvalues --- 0.34417 0.34747 0.34865 0.53705 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D26 D1 1 -0.72432 0.22646 0.21919 0.21015 -0.18729 D5 D3 D25 D23 D11 1 -0.18214 -0.17311 0.15485 0.14757 -0.14105 RFO step: Lambda0=1.863818791D-06 Lambda=-1.34842129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05387543 RMS(Int)= 0.00159900 Iteration 2 RMS(Cart)= 0.00185030 RMS(Int)= 0.00009082 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00009082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82048 -0.00015 0.00000 -0.00005 -0.00005 2.82043 R2 2.07768 -0.00004 0.00000 -0.00118 -0.00118 2.07650 R3 2.06623 0.00042 0.00000 0.00128 0.00128 2.06752 R4 2.07662 -0.00012 0.00000 0.00162 0.00162 2.07824 R5 2.57693 -0.00589 0.00000 -0.01190 -0.01190 2.56503 R6 2.06070 -0.00040 0.00000 -0.00017 -0.00017 2.06054 R7 2.05950 -0.00022 0.00000 -0.00112 -0.00112 2.05838 R8 2.83447 0.00081 0.00000 0.00380 0.00380 2.83826 R9 4.34695 0.00112 0.00000 0.05487 0.05487 4.40181 R10 2.07509 -0.00002 0.00000 0.00020 0.00020 2.07528 R11 2.06713 0.00028 0.00000 0.00087 0.00087 2.06800 R12 2.06916 -0.00011 0.00000 -0.00059 -0.00059 2.06857 R13 3.37957 0.00249 0.00000 0.00339 0.00339 3.38296 R14 3.40689 0.00281 0.00000 -0.00066 -0.00066 3.40623 A1 1.92197 -0.00018 0.00000 0.00332 0.00332 1.92529 A2 1.95256 0.00061 0.00000 0.00362 0.00361 1.95617 A3 1.94805 -0.00089 0.00000 -0.00785 -0.00785 1.94020 A4 1.89008 -0.00023 0.00000 0.00119 0.00117 1.89125 A5 1.85939 0.00047 0.00000 0.00164 0.00164 1.86103 A6 1.88843 0.00023 0.00000 -0.00186 -0.00186 1.88657 A7 2.19601 -0.00137 0.00000 -0.00548 -0.00567 2.19034 A8 2.02730 0.00136 0.00000 0.00658 0.00639 2.03369 A9 2.05957 0.00003 0.00000 -0.00026 -0.00045 2.05912 A10 2.06668 -0.00096 0.00000 -0.00574 -0.00545 2.06123 A11 2.17584 0.00033 0.00000 0.00025 0.00005 2.17588 A12 1.55456 0.00167 0.00000 0.04567 0.04567 1.60023 A13 2.02211 0.00060 0.00000 0.00265 0.00246 2.02457 A14 1.61952 -0.00047 0.00000 -0.03022 -0.03015 1.58937 A15 1.71823 -0.00115 0.00000 -0.00518 -0.00528 1.71295 A16 1.91673 -0.00024 0.00000 -0.00115 -0.00115 1.91557 A17 1.94866 0.00040 0.00000 0.00233 0.00233 1.95099 A18 1.93116 0.00003 0.00000 0.00141 0.00140 1.93256 A19 1.88801 -0.00009 0.00000 -0.00139 -0.00139 1.88662 A20 1.88047 0.00008 0.00000 0.00000 0.00001 1.88047 A21 1.89701 -0.00019 0.00000 -0.00134 -0.00134 1.89567 A22 1.96894 -0.00515 0.00000 -0.01548 -0.01546 1.95348 A23 1.90477 0.00174 0.00000 0.00538 0.00540 1.91017 A24 1.85346 0.00478 0.00000 0.03023 0.03026 1.88372 D1 -1.97915 -0.00078 0.00000 -0.10977 -0.10981 -2.08896 D2 1.13515 -0.00007 0.00000 -0.07243 -0.07240 1.06275 D3 0.12369 -0.00079 0.00000 -0.10361 -0.10364 0.02006 D4 -3.04519 -0.00008 0.00000 -0.06627 -0.06623 -3.11142 D5 2.24260 -0.00069 0.00000 -0.10904 -0.10907 2.13354 D6 -0.92628 0.00001 0.00000 -0.07169 -0.07166 -0.99794 D7 -0.00725 0.00107 0.00000 0.05092 0.05084 0.04359 D8 2.91952 0.00091 0.00000 0.03501 0.03495 2.95448 D9 -1.62467 0.00071 0.00000 0.06063 0.06067 -1.56400 D10 -3.12110 0.00033 0.00000 0.01286 0.01285 -3.10825 D11 -0.19432 0.00018 0.00000 -0.00305 -0.00304 -0.19737 D12 1.54467 -0.00003 0.00000 0.02257 0.02267 1.56734 D13 -1.85155 0.00062 0.00000 0.06686 0.06686 -1.78469 D14 0.24260 0.00060 0.00000 0.06585 0.06585 0.30844 D15 2.35792 0.00065 0.00000 0.06671 0.06671 2.42463 D16 1.08015 0.00029 0.00000 0.05040 0.05039 1.13054 D17 -3.10889 0.00027 0.00000 0.04939 0.04938 -3.05950 D18 -0.99356 0.00033 0.00000 0.05025 0.05024 -0.94332 D19 2.77799 -0.00070 0.00000 0.01415 0.01416 2.79215 D20 -1.41105 -0.00072 0.00000 0.01314 0.01315 -1.39790 D21 0.70428 -0.00067 0.00000 0.01400 0.01401 0.71829 D22 1.04318 0.00120 0.00000 -0.05577 -0.05602 0.98716 D23 -1.01263 -0.00274 0.00000 -0.08749 -0.08772 -1.10035 D24 -1.02332 0.00209 0.00000 -0.05192 -0.05170 -1.07501 D25 -3.07912 -0.00186 0.00000 -0.08364 -0.08340 3.12067 D26 -3.05942 0.00172 0.00000 -0.04819 -0.04819 -3.10761 D27 1.16796 -0.00223 0.00000 -0.07991 -0.07990 1.08806 Item Value Threshold Converged? Maximum Force 0.005893 0.000450 NO RMS Force 0.001503 0.000300 NO Maximum Displacement 0.218206 0.001800 NO RMS Displacement 0.053670 0.001200 NO Predicted change in Energy=-7.509705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004632 -0.015875 0.000199 2 6 0 0.001045 -0.030855 1.492625 3 6 0 1.096653 0.090409 2.284684 4 1 0 2.061322 0.250828 1.804956 5 6 0 1.057094 0.302643 3.771032 6 1 0 1.259318 1.357298 4.000891 7 1 0 0.080754 0.044103 4.192331 8 1 0 1.823210 -0.300144 4.268980 9 1 0 -0.967870 -0.159583 1.975928 10 1 0 -0.606025 0.817346 -0.374344 11 1 0 1.014678 0.086545 -0.407641 12 1 0 -0.436387 -0.937282 -0.407206 13 6 0 1.433369 -2.214460 2.289280 14 17 0 1.595647 -2.869636 0.631216 15 17 0 0.025807 -3.024945 3.070877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492506 0.000000 3 C 2.534301 1.357357 0.000000 4 H 2.749228 2.102769 1.089247 0.000000 5 C 3.927889 2.533297 1.501944 2.208305 0.000000 6 H 4.411959 3.130754 2.139354 2.586430 1.098193 7 H 4.193252 2.701922 2.161784 3.108849 1.094338 8 H 4.648713 3.331809 2.148918 2.536077 1.094641 9 H 2.206789 1.090389 2.102399 3.061645 2.745274 10 H 1.098836 2.138587 3.240059 3.490706 4.496112 11 H 1.094082 2.156907 2.693576 2.453169 4.184472 12 H 1.099758 2.149957 3.263837 3.541725 4.607122 13 C 3.480655 2.730264 2.329340 2.589699 2.944993 14 Cl 3.327682 3.368005 3.427071 3.366276 4.495757 15 Cl 4.299305 3.384681 3.386775 4.059134 3.553395 6 7 8 9 10 6 H 0.000000 7 H 1.774865 0.000000 8 H 1.771147 1.777789 0.000000 9 H 3.370723 2.460395 3.614966 0.000000 10 H 4.786829 4.682317 5.358211 2.570817 0.000000 11 H 4.594542 4.694013 4.761727 3.110060 1.778161 12 H 5.250889 4.731415 5.232441 2.562541 1.763116 13 C 3.964514 3.248427 2.781331 3.175950 4.521711 14 Cl 5.416161 4.844204 4.459529 3.965382 4.410481 15 Cl 4.646562 3.267986 3.477162 3.224377 5.199227 11 12 13 14 15 11 H 0.000000 12 H 1.775897 0.000000 13 C 3.569777 3.521108 0.000000 14 Cl 3.186810 2.990230 1.790185 0.000000 15 Cl 4.770674 4.082771 1.802502 2.905248 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357156 2.002985 0.778294 2 6 0 1.514779 0.526338 0.629150 3 6 0 1.606519 -0.141508 -0.548978 4 1 0 1.604583 0.440129 -1.469931 5 6 0 1.991697 -1.586934 -0.683948 6 1 0 3.037488 -1.663468 -1.010278 7 1 0 1.891288 -2.124204 0.264121 8 1 0 1.370519 -2.084884 -1.435228 9 1 0 1.548878 -0.055243 1.550859 10 1 0 2.203151 2.422014 1.340563 11 1 0 1.301301 2.510449 -0.189372 12 1 0 0.448462 2.249947 1.346407 13 6 0 -0.705325 -0.404382 -0.658965 14 17 0 -1.560996 1.166312 -0.584730 15 17 0 -1.262217 -1.405943 0.732350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6934941 1.3741391 0.9528163 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.9207049760 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.72D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998925 -0.004029 -0.002120 0.046126 Ang= -5.31 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61273570 A.U. after 13 cycles NFock= 13 Conv=0.65D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000043248 -0.000674000 -0.000202043 2 6 -0.000071625 0.000736265 0.000390872 3 6 -0.000136164 0.000444501 -0.000624649 4 1 0.000122740 -0.000132080 -0.000050290 5 6 0.000279199 -0.000430636 -0.000037692 6 1 0.000026400 -0.000013414 0.000081620 7 1 -0.000046198 0.000030898 -0.000021041 8 1 -0.000074393 -0.000016940 -0.000009630 9 1 -0.000184144 0.000164419 -0.000090393 10 1 -0.000270064 -0.000077855 -0.000155946 11 1 -0.000141317 0.000388122 0.000178475 12 1 0.000233565 0.000019582 0.000040731 13 6 -0.000042280 -0.001040160 0.000817518 14 17 -0.000134346 0.000332622 0.000267860 15 17 0.000395379 0.000268674 -0.000585392 ------------------------------------------------------------------- Cartesian Forces: Max 0.001040160 RMS 0.000335834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748099 RMS 0.000229334 Search for a saddle point. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00429 0.00215 0.00291 0.01654 0.02427 Eigenvalues --- 0.03110 0.04108 0.05659 0.05722 0.05904 Eigenvalues --- 0.07132 0.07402 0.09283 0.09801 0.14865 Eigenvalues --- 0.15893 0.15989 0.15999 0.16000 0.16005 Eigenvalues --- 0.16033 0.16055 0.18712 0.22476 0.24887 Eigenvalues --- 0.26026 0.26731 0.28627 0.31668 0.33435 Eigenvalues --- 0.33527 0.33923 0.33933 0.34298 0.34383 Eigenvalues --- 0.34417 0.34748 0.34865 0.53706 Eigenvectors required to have negative eigenvalues: R9 D1 D5 D24 D22 1 -0.74853 -0.20126 -0.19562 0.19155 0.18669 D3 D26 D2 D6 D11 1 -0.18445 0.17722 -0.15473 -0.14909 -0.14345 RFO step: Lambda0=1.919789410D-06 Lambda=-1.50180935D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02957866 RMS(Int)= 0.00056917 Iteration 2 RMS(Cart)= 0.00059567 RMS(Int)= 0.00001809 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00001809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82043 0.00013 0.00000 0.00030 0.00030 2.82073 R2 2.07650 0.00014 0.00000 -0.00013 -0.00013 2.07637 R3 2.06752 -0.00016 0.00000 -0.00069 -0.00069 2.06683 R4 2.07824 -0.00013 0.00000 0.00072 0.00072 2.07896 R5 2.56503 0.00017 0.00000 0.00040 0.00040 2.56543 R6 2.06054 0.00010 0.00000 0.00065 0.00065 2.06118 R7 2.05838 0.00011 0.00000 0.00028 0.00028 2.05866 R8 2.83826 -0.00005 0.00000 0.00032 0.00032 2.83859 R9 4.40181 0.00047 0.00000 0.03321 0.03321 4.43502 R10 2.07528 0.00001 0.00000 0.00025 0.00025 2.07553 R11 2.06800 0.00003 0.00000 0.00016 0.00016 2.06816 R12 2.06857 -0.00005 0.00000 -0.00041 -0.00041 2.06816 R13 3.38296 -0.00038 0.00000 -0.00377 -0.00377 3.37919 R14 3.40623 -0.00068 0.00000 -0.00894 -0.00894 3.39729 A1 1.92529 0.00017 0.00000 0.00264 0.00264 1.92792 A2 1.95617 -0.00021 0.00000 -0.00210 -0.00210 1.95407 A3 1.94020 0.00004 0.00000 0.00012 0.00012 1.94032 A4 1.89125 -0.00004 0.00000 0.00100 0.00100 1.89226 A5 1.86103 -0.00008 0.00000 -0.00092 -0.00092 1.86011 A6 1.88657 0.00013 0.00000 -0.00072 -0.00072 1.88585 A7 2.19034 -0.00001 0.00000 0.00038 0.00038 2.19072 A8 2.03369 -0.00015 0.00000 -0.00145 -0.00145 2.03223 A9 2.05912 0.00016 0.00000 0.00107 0.00107 2.06019 A10 2.06123 0.00009 0.00000 0.00446 0.00450 2.06573 A11 2.17588 -0.00005 0.00000 -0.00329 -0.00328 2.17261 A12 1.60023 0.00037 0.00000 0.01360 0.01360 1.61383 A13 2.02457 -0.00001 0.00000 0.00039 0.00031 2.02489 A14 1.58937 0.00002 0.00000 -0.01309 -0.01311 1.57626 A15 1.71295 -0.00055 0.00000 -0.00827 -0.00826 1.70469 A16 1.91557 0.00013 0.00000 0.00198 0.00198 1.91755 A17 1.95099 -0.00007 0.00000 -0.00100 -0.00100 1.94999 A18 1.93256 -0.00000 0.00000 0.00006 0.00006 1.93262 A19 1.88662 -0.00003 0.00000 -0.00095 -0.00094 1.88567 A20 1.88047 -0.00004 0.00000 0.00044 0.00044 1.88091 A21 1.89567 0.00001 0.00000 -0.00052 -0.00052 1.89515 A22 1.95348 -0.00075 0.00000 -0.00862 -0.00863 1.94485 A23 1.91017 0.00007 0.00000 -0.00077 -0.00078 1.90938 A24 1.88372 0.00000 0.00000 -0.00124 -0.00127 1.88245 D1 -2.08896 -0.00034 0.00000 -0.06997 -0.06997 -2.15894 D2 1.06275 -0.00015 0.00000 -0.06968 -0.06968 0.99306 D3 0.02006 -0.00041 0.00000 -0.06829 -0.06829 -0.04823 D4 -3.11142 -0.00023 0.00000 -0.06799 -0.06799 3.10377 D5 2.13354 -0.00037 0.00000 -0.07059 -0.07059 2.06295 D6 -0.99794 -0.00018 0.00000 -0.07030 -0.07030 -1.06824 D7 0.04359 0.00013 0.00000 -0.00157 -0.00156 0.04203 D8 2.95448 0.00033 0.00000 0.00682 0.00682 2.96130 D9 -1.56400 -0.00009 0.00000 0.00579 0.00578 -1.55822 D10 -3.10825 -0.00006 0.00000 -0.00187 -0.00187 -3.11012 D11 -0.19737 0.00013 0.00000 0.00651 0.00651 -0.19085 D12 1.56734 -0.00028 0.00000 0.00548 0.00547 1.57281 D13 -1.78469 -0.00007 0.00000 0.04056 0.04056 -1.74413 D14 0.30844 -0.00007 0.00000 0.04005 0.04005 0.34849 D15 2.42463 -0.00010 0.00000 0.03874 0.03874 2.46337 D16 1.13054 0.00013 0.00000 0.04928 0.04928 1.17983 D17 -3.05950 0.00013 0.00000 0.04877 0.04877 -3.01073 D18 -0.94332 0.00010 0.00000 0.04746 0.04746 -0.89586 D19 2.79215 -0.00012 0.00000 0.03042 0.03042 2.82257 D20 -1.39790 -0.00012 0.00000 0.02991 0.02991 -1.36799 D21 0.71829 -0.00015 0.00000 0.02860 0.02860 0.74688 D22 0.98716 -0.00003 0.00000 -0.01640 -0.01641 0.97075 D23 -1.10035 0.00040 0.00000 -0.00887 -0.00888 -1.10923 D24 -1.07501 -0.00013 0.00000 -0.02080 -0.02074 -1.09575 D25 3.12067 0.00030 0.00000 -0.01327 -0.01322 3.10745 D26 -3.10761 -0.00008 0.00000 -0.01822 -0.01826 -3.12588 D27 1.08806 0.00035 0.00000 -0.01069 -0.01074 1.07732 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.116518 0.001800 NO RMS Displacement 0.029599 0.001200 NO Predicted change in Energy=-7.760376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007253 -0.003878 -0.004442 2 6 0 0.003056 -0.014687 1.488179 3 6 0 1.100345 0.089161 2.280747 4 1 0 2.070489 0.229648 1.805492 5 6 0 1.058686 0.297793 3.767720 6 1 0 1.233034 1.356782 4.001085 7 1 0 0.090013 0.012726 4.189824 8 1 0 1.840479 -0.286433 4.262943 9 1 0 -0.969085 -0.125153 1.970293 10 1 0 -0.644941 0.794497 -0.384618 11 1 0 1.011738 0.148204 -0.409531 12 1 0 -0.384322 -0.948714 -0.409732 13 6 0 1.431588 -2.234183 2.299509 14 17 0 1.564636 -2.888631 0.640709 15 17 0 0.030280 -3.030738 3.095630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492666 0.000000 3 C 2.534876 1.357569 0.000000 4 H 2.754512 2.105864 1.089395 0.000000 5 C 3.927559 2.531463 1.502116 2.208784 0.000000 6 H 4.404336 3.115842 2.141035 2.606221 1.098323 7 H 4.195116 2.703184 2.161294 3.107150 1.094424 8 H 4.653078 3.339055 2.148947 2.521569 1.094426 9 H 2.206246 1.090731 2.103533 3.064645 2.742532 10 H 1.098768 2.140571 3.263080 3.534005 4.515636 11 H 1.093717 2.155290 2.692384 2.456402 4.180192 12 H 1.100140 2.150473 3.243470 3.510249 4.592075 13 C 3.508730 2.761363 2.346914 2.592819 2.950526 14 Cl 3.341177 3.378800 3.431113 3.366938 4.493048 15 Cl 4.332765 3.417777 3.397476 4.056726 3.548020 6 7 8 9 10 6 H 0.000000 7 H 1.774431 0.000000 8 H 1.771359 1.777350 0.000000 9 H 3.342091 2.463131 3.629863 0.000000 10 H 4.803888 4.698600 5.380106 2.548810 0.000000 11 H 4.578555 4.692761 4.765264 3.108367 1.778454 12 H 5.233207 4.722847 5.217495 2.585483 1.762764 13 C 3.978670 3.228269 2.795710 3.212418 4.548562 14 Cl 5.424538 4.815455 4.468568 3.977983 4.415762 15 Cl 4.638620 3.234733 3.488646 3.272237 5.215406 11 12 13 14 15 11 H 0.000000 12 H 1.775448 0.000000 13 C 3.631934 3.505702 0.000000 14 Cl 3.260531 2.943661 1.788189 0.000000 15 Cl 4.832710 4.098082 1.797769 2.898462 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447897 1.967773 0.759860 2 6 0 1.552043 0.485123 0.622196 3 6 0 1.603688 -0.196373 -0.550787 4 1 0 1.607460 0.372383 -1.479918 5 6 0 1.928873 -1.657885 -0.671567 6 1 0 2.979262 -1.783398 -0.966932 7 1 0 1.777479 -2.186161 0.274884 8 1 0 1.307519 -2.130938 -1.438319 9 1 0 1.578777 -0.088042 1.549807 10 1 0 2.277222 2.356371 1.366905 11 1 0 1.465040 2.470897 -0.211114 12 1 0 0.519738 2.254661 1.276119 13 6 0 -0.733029 -0.385183 -0.660823 14 17 0 -1.522888 1.216642 -0.571944 15 17 0 -1.318838 -1.366436 0.726961 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6945351 1.3692393 0.9454421 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.4412854483 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999839 0.001279 -0.000875 0.017892 Ang= 2.06 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61281499 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000064655 -0.000395346 -0.000005463 2 6 0.000614199 0.000804847 0.000640130 3 6 -0.000927965 0.000337735 -0.000693061 4 1 -0.000295857 0.000289084 -0.000273530 5 6 0.000339689 -0.000350448 0.000101582 6 1 0.000151337 -0.000047308 0.000033954 7 1 -0.000052384 0.000162566 0.000009136 8 1 -0.000123469 -0.000086374 0.000094450 9 1 0.000063548 -0.000087178 0.000023414 10 1 -0.000074429 -0.000126688 0.000049081 11 1 0.000095592 0.000125438 -0.000123721 12 1 0.000125882 -0.000105789 0.000040096 13 6 -0.000049611 -0.000697271 0.000245505 14 17 0.000247035 0.000140194 -0.000121789 15 17 -0.000178222 0.000036539 -0.000019784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927965 RMS 0.000313240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001099567 RMS 0.000216535 Search for a saddle point. Step number 14 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 4 6 7 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00450 0.00230 0.00294 0.01583 0.02389 Eigenvalues --- 0.02858 0.04084 0.05657 0.05719 0.05903 Eigenvalues --- 0.07132 0.07402 0.09301 0.09808 0.14845 Eigenvalues --- 0.15893 0.15988 0.15998 0.16001 0.16004 Eigenvalues --- 0.16033 0.16055 0.18708 0.22474 0.24875 Eigenvalues --- 0.26019 0.26733 0.28457 0.31669 0.33431 Eigenvalues --- 0.33522 0.33923 0.33933 0.34298 0.34382 Eigenvalues --- 0.34417 0.34747 0.34865 0.53649 Eigenvectors required to have negative eigenvalues: R9 D24 D22 D26 D1 1 -0.79128 0.18251 0.17850 0.17010 -0.15595 D11 D5 D3 D18 D17 1 -0.15318 -0.15092 -0.14163 -0.13685 -0.13525 RFO step: Lambda0=1.117186548D-05 Lambda=-5.55304901D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01641648 RMS(Int)= 0.00017077 Iteration 2 RMS(Cart)= 0.00020132 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82073 0.00004 0.00000 -0.00019 -0.00019 2.82054 R2 2.07637 -0.00006 0.00000 -0.00038 -0.00038 2.07599 R3 2.06683 0.00015 0.00000 0.00044 0.00044 2.06726 R4 2.07896 0.00003 0.00000 0.00046 0.00046 2.07942 R5 2.56543 -0.00110 0.00000 -0.00083 -0.00083 2.56460 R6 2.06118 -0.00004 0.00000 -0.00021 -0.00021 2.06097 R7 2.05866 -0.00011 0.00000 -0.00026 -0.00026 2.05840 R8 2.83859 0.00018 0.00000 0.00112 0.00112 2.83971 R9 4.43502 0.00052 0.00000 -0.01151 -0.01151 4.42352 R10 2.07553 -0.00001 0.00000 -0.00005 -0.00005 2.07548 R11 2.06816 0.00001 0.00000 0.00009 0.00009 2.06825 R12 2.06816 0.00000 0.00000 -0.00027 -0.00027 2.06790 R13 3.37919 0.00008 0.00000 0.00090 0.00090 3.38009 R14 3.39729 0.00011 0.00000 0.00060 0.00060 3.39789 A1 1.92792 -0.00004 0.00000 0.00001 0.00001 1.92793 A2 1.95407 0.00013 0.00000 0.00132 0.00132 1.95539 A3 1.94032 -0.00010 0.00000 -0.00135 -0.00135 1.93896 A4 1.89226 -0.00001 0.00000 0.00058 0.00058 1.89284 A5 1.86011 0.00005 0.00000 0.00010 0.00010 1.86022 A6 1.88585 -0.00002 0.00000 -0.00069 -0.00069 1.88516 A7 2.19072 -0.00012 0.00000 -0.00064 -0.00065 2.19006 A8 2.03223 0.00011 0.00000 0.00089 0.00087 2.03311 A9 2.06019 0.00001 0.00000 -0.00032 -0.00033 2.05986 A10 2.06573 -0.00021 0.00000 -0.00223 -0.00223 2.06349 A11 2.17261 0.00028 0.00000 0.00082 0.00082 2.17343 A12 1.61383 -0.00020 0.00000 0.00011 0.00011 1.61394 A13 2.02489 -0.00003 0.00000 0.00098 0.00098 2.02586 A14 1.57626 0.00016 0.00000 0.00375 0.00375 1.58001 A15 1.70469 -0.00010 0.00000 -0.00174 -0.00174 1.70296 A16 1.91755 0.00001 0.00000 0.00044 0.00044 1.91799 A17 1.94999 0.00002 0.00000 -0.00027 -0.00027 1.94971 A18 1.93262 0.00012 0.00000 0.00010 0.00010 1.93272 A19 1.88567 -0.00003 0.00000 -0.00058 -0.00058 1.88509 A20 1.88091 -0.00006 0.00000 0.00062 0.00062 1.88153 A21 1.89515 -0.00006 0.00000 -0.00031 -0.00031 1.89484 A22 1.94485 -0.00034 0.00000 -0.00509 -0.00509 1.93976 A23 1.90938 -0.00021 0.00000 0.00571 0.00571 1.91510 A24 1.88245 0.00029 0.00000 0.00264 0.00265 1.88509 D1 -2.15894 -0.00030 0.00000 -0.02709 -0.02709 -2.18603 D2 0.99306 -0.00001 0.00000 -0.01805 -0.01805 0.97501 D3 -0.04823 -0.00026 0.00000 -0.02545 -0.02545 -0.07368 D4 3.10377 0.00004 0.00000 -0.01641 -0.01641 3.08736 D5 2.06295 -0.00027 0.00000 -0.02637 -0.02637 2.03657 D6 -1.06824 0.00002 0.00000 -0.01733 -0.01733 -1.08557 D7 0.04203 0.00022 0.00000 0.00824 0.00824 0.05027 D8 2.96130 0.00038 0.00000 0.00595 0.00595 2.96725 D9 -1.55822 0.00016 0.00000 0.00404 0.00404 -1.55418 D10 -3.11012 -0.00007 0.00000 -0.00092 -0.00092 -3.11104 D11 -0.19085 0.00008 0.00000 -0.00321 -0.00321 -0.19406 D12 1.57281 -0.00013 0.00000 -0.00512 -0.00512 1.56769 D13 -1.74413 -0.00022 0.00000 0.01499 0.01499 -1.72914 D14 0.34849 -0.00024 0.00000 0.01438 0.01438 0.36287 D15 2.46337 -0.00023 0.00000 0.01387 0.01387 2.47724 D16 1.17983 -0.00009 0.00000 0.01238 0.01238 1.19220 D17 -3.01073 -0.00011 0.00000 0.01177 0.01177 -2.99897 D18 -0.89586 -0.00010 0.00000 0.01126 0.01126 -0.88460 D19 2.82257 0.00003 0.00000 0.01590 0.01590 2.83847 D20 -1.36799 0.00001 0.00000 0.01529 0.01529 -1.35270 D21 0.74688 0.00002 0.00000 0.01478 0.01478 0.76167 D22 0.97075 0.00005 0.00000 0.02885 0.02885 0.99960 D23 -1.10923 0.00004 0.00000 0.02506 0.02506 -1.08417 D24 -1.09575 0.00026 0.00000 0.03089 0.03089 -1.06486 D25 3.10745 0.00025 0.00000 0.02710 0.02710 3.13455 D26 -3.12588 0.00028 0.00000 0.02945 0.02945 -3.09642 D27 1.07732 0.00026 0.00000 0.02566 0.02566 1.10299 Item Value Threshold Converged? Maximum Force 0.001100 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.066432 0.001800 NO RMS Displacement 0.016395 0.001200 NO Predicted change in Energy=-2.236979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006433 -0.007707 -0.001765 2 6 0 0.003099 -0.010001 1.490794 3 6 0 1.102003 0.087858 2.281131 4 1 0 2.070714 0.224112 1.802054 5 6 0 1.065385 0.298185 3.768596 6 1 0 1.231617 1.358826 4.000251 7 1 0 0.100813 0.005823 4.195199 8 1 0 1.853614 -0.279386 4.261101 9 1 0 -0.968297 -0.117148 1.974897 10 1 0 -0.659701 0.776770 -0.386096 11 1 0 1.007868 0.157928 -0.409704 12 1 0 -0.369676 -0.962017 -0.400105 13 6 0 1.415920 -2.231696 2.305220 14 17 0 1.588333 -2.876593 0.645788 15 17 0 -0.004875 -3.028561 3.066449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492565 0.000000 3 C 2.533974 1.357129 0.000000 4 H 2.751138 2.103978 1.089257 0.000000 5 C 3.928177 2.532156 1.502708 2.209855 0.000000 6 H 4.402797 3.111321 2.141853 2.612227 1.098297 7 H 4.198048 2.706217 2.161659 3.107299 1.094470 8 H 4.653807 3.342391 2.149435 2.519436 1.094283 9 H 2.206643 1.090618 2.102843 3.062992 2.743305 10 H 1.098567 2.140334 3.269909 3.542400 4.523984 11 H 1.093948 2.156305 2.693393 2.454770 4.181049 12 H 1.100381 2.149603 3.233744 3.494554 4.585366 13 C 3.500709 2.755954 2.340823 2.590932 2.943577 14 Cl 3.339497 3.382950 3.420355 3.344251 4.483818 15 Cl 4.305767 3.405064 3.399113 4.060375 3.564507 6 7 8 9 10 6 H 0.000000 7 H 1.774074 0.000000 8 H 1.771627 1.777076 0.000000 9 H 3.334693 2.467359 3.635414 0.000000 10 H 4.812060 4.707548 5.387826 2.543347 0.000000 11 H 4.576016 4.695851 4.766860 3.109215 1.778851 12 H 5.226240 4.719629 5.209208 2.590905 1.762864 13 C 3.974789 3.210611 2.797957 3.203891 4.538971 14 Cl 5.414651 4.808260 4.459411 3.989666 4.411973 15 Cl 4.652963 3.239249 3.526916 3.255149 5.179712 11 12 13 14 15 11 H 0.000000 12 H 1.775386 0.000000 13 C 3.639728 3.481267 0.000000 14 Cl 3.264862 2.931432 1.788668 0.000000 15 Cl 4.823173 4.052244 1.798088 2.901897 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409515 1.972695 0.784223 2 6 0 1.544242 0.494334 0.629152 3 6 0 1.603706 -0.171667 -0.551825 4 1 0 1.597992 0.410455 -1.472466 5 6 0 1.951953 -1.626676 -0.692551 6 1 0 3.007395 -1.732478 -0.977339 7 1 0 1.797782 -2.172255 0.243632 8 1 0 1.346010 -2.096348 -1.473382 9 1 0 1.579524 -0.090077 1.549296 10 1 0 2.218152 2.368065 1.414013 11 1 0 1.436152 2.490533 -0.179030 12 1 0 0.465141 2.233943 1.284969 13 6 0 -0.723611 -0.400021 -0.656247 14 17 0 -1.531738 1.194410 -0.592566 15 17 0 -1.301378 -1.372282 0.741613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6935306 1.3648461 0.9522843 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 418.6116950966 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 -0.000694 0.001199 -0.006279 Ang= -0.74 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61284609 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000080093 -0.000216206 -0.000082346 2 6 0.000217021 0.000274527 0.000289649 3 6 -0.000370363 0.000324714 -0.000009198 4 1 -0.000064229 0.000288643 -0.000137307 5 6 0.000236691 -0.000224394 -0.000131738 6 1 0.000190925 -0.000021863 0.000012652 7 1 -0.000070729 0.000153652 -0.000031994 8 1 -0.000121329 -0.000129444 0.000038735 9 1 -0.000040975 -0.000028868 -0.000069010 10 1 -0.000054194 -0.000087411 -0.000044755 11 1 -0.000026491 0.000076934 0.000030303 12 1 0.000099287 -0.000033802 -0.000000001 13 6 0.000299603 -0.000431917 0.000305497 14 17 -0.000093603 0.000077011 0.000106340 15 17 -0.000121521 -0.000021577 -0.000276827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431917 RMS 0.000174141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385846 RMS 0.000123323 Search for a saddle point. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00366 0.00194 0.00313 0.01497 0.02336 Eigenvalues --- 0.02653 0.04071 0.05649 0.05712 0.05901 Eigenvalues --- 0.07131 0.07402 0.09317 0.09810 0.14822 Eigenvalues --- 0.15895 0.15987 0.15998 0.16000 0.16005 Eigenvalues --- 0.16037 0.16054 0.18555 0.22453 0.24855 Eigenvalues --- 0.26019 0.26725 0.28315 0.31661 0.33428 Eigenvalues --- 0.33517 0.33923 0.33932 0.34298 0.34382 Eigenvalues --- 0.34416 0.34747 0.34865 0.53655 Eigenvectors required to have negative eigenvalues: R9 D17 D18 D16 D11 1 -0.80615 -0.22279 -0.22253 -0.21897 -0.16521 D24 D22 D8 D26 D1 1 0.12455 0.12162 -0.11879 0.11355 -0.10847 RFO step: Lambda0=8.149348782D-06 Lambda=-3.96984819D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01871910 RMS(Int)= 0.00023145 Iteration 2 RMS(Cart)= 0.00025693 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82054 0.00010 0.00000 -0.00010 -0.00010 2.82044 R2 2.07599 -0.00001 0.00000 -0.00029 -0.00029 2.07570 R3 2.06726 -0.00002 0.00000 -0.00015 -0.00015 2.06711 R4 2.07942 -0.00001 0.00000 0.00041 0.00041 2.07983 R5 2.56460 -0.00016 0.00000 0.00138 0.00138 2.56598 R6 2.06097 0.00001 0.00000 -0.00016 -0.00016 2.06081 R7 2.05840 0.00004 0.00000 0.00027 0.00027 2.05866 R8 2.83971 -0.00015 0.00000 -0.00008 -0.00008 2.83962 R9 4.42352 0.00039 0.00000 -0.02018 -0.02018 4.40334 R10 2.07548 0.00001 0.00000 -0.00001 -0.00001 2.07547 R11 2.06825 0.00001 0.00000 0.00009 0.00009 2.06834 R12 2.06790 -0.00000 0.00000 -0.00027 -0.00027 2.06763 R13 3.38009 -0.00013 0.00000 0.00056 0.00056 3.38065 R14 3.39789 -0.00001 0.00000 0.00138 0.00138 3.39928 A1 1.92793 0.00009 0.00000 0.00108 0.00108 1.92900 A2 1.95539 -0.00005 0.00000 -0.00012 -0.00012 1.95526 A3 1.93896 -0.00001 0.00000 -0.00072 -0.00072 1.93824 A4 1.89284 -0.00001 0.00000 0.00064 0.00064 1.89348 A5 1.86022 -0.00002 0.00000 -0.00008 -0.00008 1.86014 A6 1.88516 0.00000 0.00000 -0.00080 -0.00080 1.88436 A7 2.19006 0.00002 0.00000 0.00024 0.00023 2.19030 A8 2.03311 -0.00010 0.00000 -0.00061 -0.00062 2.03249 A9 2.05986 0.00007 0.00000 0.00027 0.00026 2.06012 A10 2.06349 -0.00006 0.00000 -0.00151 -0.00151 2.06198 A11 2.17343 0.00016 0.00000 0.00058 0.00058 2.17401 A12 1.61394 -0.00012 0.00000 -0.00029 -0.00029 1.61365 A13 2.02586 -0.00008 0.00000 -0.00018 -0.00019 2.02567 A14 1.58001 0.00012 0.00000 0.00602 0.00602 1.58603 A15 1.70296 -0.00008 0.00000 -0.00034 -0.00034 1.70261 A16 1.91799 0.00000 0.00000 0.00011 0.00011 1.91810 A17 1.94971 -0.00002 0.00000 -0.00057 -0.00057 1.94914 A18 1.93272 0.00004 0.00000 -0.00025 -0.00025 1.93248 A19 1.88509 0.00001 0.00000 0.00005 0.00005 1.88514 A20 1.88153 -0.00002 0.00000 0.00078 0.00078 1.88232 A21 1.89484 -0.00001 0.00000 -0.00007 -0.00007 1.89478 A22 1.93976 -0.00021 0.00000 -0.00535 -0.00535 1.93441 A23 1.91510 -0.00005 0.00000 0.00549 0.00550 1.92059 A24 1.88509 -0.00014 0.00000 -0.00141 -0.00141 1.88369 D1 -2.18603 -0.00017 0.00000 -0.03059 -0.03059 -2.21662 D2 0.97501 -0.00001 0.00000 -0.02400 -0.02401 0.95101 D3 -0.07368 -0.00015 0.00000 -0.02911 -0.02911 -0.10279 D4 3.08736 0.00000 0.00000 -0.02252 -0.02252 3.06484 D5 2.03657 -0.00019 0.00000 -0.03073 -0.03073 2.00585 D6 -1.08557 -0.00004 0.00000 -0.02414 -0.02414 -1.10971 D7 0.05027 0.00012 0.00000 0.00777 0.00777 0.05804 D8 2.96725 0.00021 0.00000 0.00170 0.00170 2.96895 D9 -1.55418 0.00005 0.00000 0.00117 0.00117 -1.55300 D10 -3.11104 -0.00004 0.00000 0.00108 0.00107 -3.10997 D11 -0.19406 0.00005 0.00000 -0.00499 -0.00499 -0.19905 D12 1.56769 -0.00010 0.00000 -0.00552 -0.00552 1.56218 D13 -1.72914 -0.00020 0.00000 0.00595 0.00595 -1.72319 D14 0.36287 -0.00020 0.00000 0.00571 0.00571 0.36858 D15 2.47724 -0.00020 0.00000 0.00506 0.00506 2.48231 D16 1.19220 -0.00011 0.00000 -0.00015 -0.00016 1.19205 D17 -2.99897 -0.00011 0.00000 -0.00039 -0.00040 -2.99936 D18 -0.88460 -0.00012 0.00000 -0.00104 -0.00104 -0.88564 D19 2.83847 -0.00004 0.00000 0.00642 0.00642 2.84489 D20 -1.35270 -0.00003 0.00000 0.00618 0.00618 -1.34652 D21 0.76167 -0.00004 0.00000 0.00554 0.00554 0.76720 D22 0.99960 -0.00011 0.00000 0.02960 0.02960 1.02920 D23 -1.08417 0.00022 0.00000 0.03118 0.03119 -1.05298 D24 -1.06486 -0.00005 0.00000 0.03080 0.03079 -1.03407 D25 3.13455 0.00028 0.00000 0.03238 0.03238 -3.11626 D26 -3.09642 0.00002 0.00000 0.03009 0.03008 -3.06634 D27 1.10299 0.00035 0.00000 0.03167 0.03167 1.13466 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.071992 0.001800 NO RMS Displacement 0.018684 0.001200 NO Predicted change in Energy=-1.594119D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004025 -0.012220 0.001259 2 6 0 0.003341 -0.008472 1.493766 3 6 0 1.104760 0.084420 2.282450 4 1 0 2.072261 0.218929 1.800124 5 6 0 1.072849 0.298877 3.769389 6 1 0 1.240462 1.360015 3.997714 7 1 0 0.109074 0.008374 4.199172 8 1 0 1.861625 -0.278565 4.260851 9 1 0 -0.967510 -0.112848 1.979378 10 1 0 -0.680388 0.754632 -0.386084 11 1 0 1.000901 0.173391 -0.409025 12 1 0 -0.350624 -0.977106 -0.391854 13 6 0 1.401119 -2.226606 2.312625 14 17 0 1.614325 -2.862436 0.654115 15 17 0 -0.042972 -3.023993 3.029929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492512 0.000000 3 C 2.534717 1.357857 0.000000 4 H 2.750808 2.103805 1.089398 0.000000 5 C 3.929118 2.533135 1.502663 2.209801 0.000000 6 H 4.402665 3.110142 2.141889 2.612158 1.098289 7 H 4.199278 2.707524 2.161249 3.107067 1.094517 8 H 4.654648 3.344089 2.149110 2.519335 1.094140 9 H 2.206120 1.090534 2.103585 3.063073 2.745309 10 H 1.098416 2.140945 3.279788 3.555777 4.533156 11 H 1.093867 2.156110 2.694947 2.455651 4.180916 12 H 1.100599 2.149210 3.224420 3.479315 4.579340 13 C 3.492533 2.746713 2.330146 2.587224 2.933937 14 Cl 3.338116 3.383104 3.405157 3.319315 4.471244 15 Cl 4.271513 3.384569 3.396799 4.062409 3.582363 6 7 8 9 10 6 H 0.000000 7 H 1.774136 0.000000 8 H 1.772012 1.776956 0.000000 9 H 3.334388 2.470063 3.638212 0.000000 10 H 4.824296 4.712188 5.396603 2.535818 0.000000 11 H 4.569990 4.696601 4.769995 3.108222 1.779073 12 H 5.221302 4.718052 5.199007 2.598121 1.762865 13 C 3.966004 3.197433 2.793298 3.192089 4.528076 14 Cl 5.398937 4.803619 4.443657 3.997803 4.408049 15 Cl 4.669404 3.253536 3.560904 3.230045 5.133561 11 12 13 14 15 11 H 0.000000 12 H 1.774981 0.000000 13 C 3.650689 3.456018 0.000000 14 Cl 3.274568 2.917113 1.788963 0.000000 15 Cl 4.810336 3.999124 1.798819 2.901245 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.364216 1.978998 0.810639 2 6 0 1.530972 0.506067 0.636688 3 6 0 1.601218 -0.144350 -0.553186 4 1 0 1.586940 0.450637 -1.465641 5 6 0 1.978852 -1.589926 -0.713493 6 1 0 3.037055 -1.670719 -0.996192 7 1 0 1.832720 -2.151288 0.214670 8 1 0 1.384142 -2.060254 -1.502323 9 1 0 1.575743 -0.088919 1.549515 10 1 0 2.147449 2.380265 1.467943 11 1 0 1.405481 2.512095 -0.143641 12 1 0 0.401531 2.214087 1.289478 13 6 0 -0.710534 -0.418773 -0.653565 14 17 0 -1.541462 1.165082 -0.616804 15 17 0 -1.279680 -1.375553 0.759374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6946885 1.3609365 0.9619138 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.0114243023 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.77D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999971 -0.000096 0.001445 -0.007502 Ang= -0.88 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61286676 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000006549 -0.000093225 -0.000040442 2 6 0.000280694 0.000115402 0.000295786 3 6 -0.000404652 0.000252080 -0.000237906 4 1 -0.000054079 0.000180544 -0.000068878 5 6 0.000045511 -0.000139980 -0.000095473 6 1 0.000177462 -0.000023412 0.000015684 7 1 -0.000059563 0.000153556 -0.000005216 8 1 -0.000093934 -0.000133565 0.000037215 9 1 -0.000007317 -0.000031040 0.000007493 10 1 -0.000010803 -0.000056928 0.000011051 11 1 0.000018080 0.000036687 -0.000029968 12 1 0.000044901 -0.000030099 0.000011403 13 6 0.000173838 -0.000294492 0.000132105 14 17 -0.000020328 0.000099679 0.000012001 15 17 -0.000083260 -0.000035208 -0.000044855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404652 RMS 0.000133136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000402739 RMS 0.000090333 Search for a saddle point. Step number 16 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 11 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00358 0.00192 0.00321 0.01219 0.02289 Eigenvalues --- 0.02522 0.04066 0.05633 0.05704 0.05899 Eigenvalues --- 0.07127 0.07402 0.09312 0.09790 0.14790 Eigenvalues --- 0.15887 0.15985 0.15998 0.16000 0.16005 Eigenvalues --- 0.16036 0.16053 0.18411 0.22427 0.24809 Eigenvalues --- 0.26009 0.26721 0.28231 0.31655 0.33424 Eigenvalues --- 0.33513 0.33923 0.33930 0.34298 0.34382 Eigenvalues --- 0.34416 0.34747 0.34865 0.53638 Eigenvectors required to have negative eigenvalues: R9 D17 D18 D16 D11 1 0.80478 0.25423 0.25282 0.25103 0.17048 D20 D21 D19 D8 D7 1 0.12889 0.12747 0.12569 0.12297 -0.09603 RFO step: Lambda0=2.795137375D-06 Lambda=-1.55312415D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00896814 RMS(Int)= 0.00004401 Iteration 2 RMS(Cart)= 0.00004762 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82044 0.00005 0.00000 -0.00014 -0.00014 2.82030 R2 2.07570 -0.00004 0.00000 -0.00021 -0.00021 2.07550 R3 2.06711 0.00003 0.00000 0.00008 0.00008 2.06719 R4 2.07983 0.00001 0.00000 0.00019 0.00019 2.08002 R5 2.56598 -0.00040 0.00000 0.00018 0.00018 2.56616 R6 2.06081 0.00001 0.00000 -0.00006 -0.00006 2.06075 R7 2.05866 0.00000 0.00000 0.00006 0.00006 2.05873 R8 2.83962 -0.00007 0.00000 -0.00010 -0.00010 2.83953 R9 4.40334 0.00024 0.00000 -0.01149 -0.01149 4.39184 R10 2.07547 0.00001 0.00000 -0.00003 -0.00003 2.07544 R11 2.06834 0.00001 0.00000 0.00003 0.00003 2.06837 R12 2.06763 0.00002 0.00000 0.00001 0.00001 2.06763 R13 3.38065 -0.00005 0.00000 0.00052 0.00052 3.38117 R14 3.39928 0.00006 0.00000 0.00151 0.00151 3.40078 A1 1.92900 0.00000 0.00000 -0.00004 -0.00004 1.92897 A2 1.95526 0.00003 0.00000 0.00044 0.00044 1.95570 A3 1.93824 -0.00003 0.00000 -0.00043 -0.00043 1.93782 A4 1.89348 -0.00001 0.00000 0.00034 0.00034 1.89382 A5 1.86014 0.00001 0.00000 0.00003 0.00003 1.86017 A6 1.88436 -0.00001 0.00000 -0.00036 -0.00036 1.88400 A7 2.19030 -0.00003 0.00000 -0.00004 -0.00004 2.19025 A8 2.03249 0.00002 0.00000 0.00023 0.00023 2.03271 A9 2.06012 0.00001 0.00000 -0.00024 -0.00024 2.05988 A10 2.06198 -0.00004 0.00000 -0.00073 -0.00073 2.06124 A11 2.17401 0.00007 0.00000 0.00012 0.00012 2.17413 A12 1.61365 -0.00006 0.00000 -0.00126 -0.00126 1.61238 A13 2.02567 -0.00002 0.00000 -0.00000 -0.00000 2.02567 A14 1.58603 0.00004 0.00000 0.00310 0.00310 1.58914 A15 1.70261 -0.00004 0.00000 0.00107 0.00107 1.70368 A16 1.91810 0.00000 0.00000 -0.00020 -0.00020 1.91790 A17 1.94914 0.00002 0.00000 0.00013 0.00013 1.94927 A18 1.93248 0.00001 0.00000 -0.00011 -0.00011 1.93237 A19 1.88514 -0.00001 0.00000 0.00014 0.00014 1.88528 A20 1.88232 -0.00001 0.00000 0.00003 0.00003 1.88235 A21 1.89478 -0.00002 0.00000 0.00001 0.00001 1.89478 A22 1.93441 -0.00029 0.00000 -0.00165 -0.00165 1.93276 A23 1.92059 0.00003 0.00000 0.00210 0.00210 1.92269 A24 1.88369 0.00004 0.00000 -0.00012 -0.00012 1.88356 D1 -2.21662 -0.00009 0.00000 -0.01376 -0.01376 -2.23038 D2 0.95101 -0.00001 0.00000 -0.01130 -0.01130 0.93971 D3 -0.10279 -0.00008 0.00000 -0.01305 -0.01305 -0.11584 D4 3.06484 0.00001 0.00000 -0.01060 -0.01060 3.05425 D5 2.00585 -0.00009 0.00000 -0.01351 -0.01351 1.99234 D6 -1.10971 -0.00000 0.00000 -0.01105 -0.01105 -1.12076 D7 0.05804 0.00005 0.00000 0.00312 0.00312 0.06116 D8 2.96895 0.00012 0.00000 -0.00011 -0.00011 2.96884 D9 -1.55300 0.00004 0.00000 0.00032 0.00032 -1.55268 D10 -3.10997 -0.00003 0.00000 0.00064 0.00064 -3.10933 D11 -0.19905 0.00003 0.00000 -0.00260 -0.00260 -0.20165 D12 1.56218 -0.00005 0.00000 -0.00216 -0.00216 1.56001 D13 -1.72319 -0.00016 0.00000 -0.00797 -0.00797 -1.73116 D14 0.36858 -0.00015 0.00000 -0.00783 -0.00783 0.36075 D15 2.48231 -0.00015 0.00000 -0.00781 -0.00781 2.47450 D16 1.19205 -0.00010 0.00000 -0.01123 -0.01123 1.18082 D17 -2.99936 -0.00009 0.00000 -0.01109 -0.01109 -3.01046 D18 -0.88564 -0.00009 0.00000 -0.01107 -0.01107 -0.89671 D19 2.84489 -0.00008 0.00000 -0.00720 -0.00720 2.83769 D20 -1.34652 -0.00007 0.00000 -0.00706 -0.00706 -1.35358 D21 0.76720 -0.00007 0.00000 -0.00704 -0.00704 0.76016 D22 1.02920 -0.00005 0.00000 0.01124 0.01124 1.04044 D23 -1.05298 0.00006 0.00000 0.01109 0.01109 -1.04189 D24 -1.03407 -0.00001 0.00000 0.01185 0.01185 -1.02222 D25 -3.11626 0.00010 0.00000 0.01170 0.01170 -3.10455 D26 -3.06634 0.00001 0.00000 0.01128 0.01127 -3.05507 D27 1.13466 0.00012 0.00000 0.01113 0.01113 1.14579 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.027822 0.001800 NO RMS Displacement 0.008965 0.001200 NO Predicted change in Energy=-6.380870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003204 -0.014960 0.002902 2 6 0 0.003462 -0.009291 1.495327 3 6 0 1.105630 0.082908 2.283213 4 1 0 2.072344 0.218257 1.799472 5 6 0 1.075236 0.299457 3.769829 6 1 0 1.252881 1.359254 3.996711 7 1 0 0.108665 0.018575 4.199766 8 1 0 1.858441 -0.284794 4.262163 9 1 0 -0.966848 -0.113897 1.981895 10 1 0 -0.690709 0.742919 -0.384884 11 1 0 0.997473 0.181536 -0.408753 12 1 0 -0.340239 -0.984769 -0.388329 13 6 0 1.395707 -2.222779 2.313775 14 17 0 1.624469 -2.854618 0.655516 15 17 0 -0.056467 -3.021405 3.015206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492437 0.000000 3 C 2.534708 1.357954 0.000000 4 H 2.750163 2.103463 1.089432 0.000000 5 C 3.929103 2.533255 1.502612 2.209779 0.000000 6 H 4.404619 3.113019 2.141686 2.607921 1.098273 7 H 4.198323 2.706627 2.161308 3.107623 1.094532 8 H 4.653603 3.342488 2.148992 2.522629 1.094144 9 H 2.206174 1.090500 2.103495 3.062726 2.745483 10 H 1.098305 2.140768 3.283473 3.561060 4.536173 11 H 1.093911 2.156385 2.695943 2.456208 4.180969 12 H 1.100702 2.148918 3.219877 3.471930 4.576361 13 C 3.486211 2.740025 2.324063 2.584763 2.929926 14 Cl 3.334376 3.380657 3.398184 3.309349 4.466408 15 Cl 4.256319 3.374382 3.394560 4.062666 3.588639 6 7 8 9 10 6 H 0.000000 7 H 1.774227 0.000000 8 H 1.772022 1.776976 0.000000 9 H 3.340188 2.468447 3.634706 0.000000 10 H 4.832783 4.709850 5.399019 2.532198 0.000000 11 H 4.567316 4.696274 4.772440 3.108220 1.779236 12 H 5.221212 4.717926 5.191457 2.601733 1.762880 13 C 3.960257 3.199548 2.786776 3.184210 4.520095 14 Cl 5.390583 4.807766 4.434709 3.998220 4.402812 15 Cl 4.676315 3.266792 3.565223 3.217162 5.112046 11 12 13 14 15 11 H 0.000000 12 H 1.774868 0.000000 13 C 3.653968 3.442026 0.000000 14 Cl 3.277808 2.906204 1.789240 0.000000 15 Cl 4.805530 3.976488 1.799616 2.901982 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.339887 1.983236 0.821457 2 6 0 1.522505 0.513158 0.640105 3 6 0 1.599848 -0.130446 -0.553139 4 1 0 1.582161 0.469888 -1.462066 5 6 0 1.993143 -1.570933 -0.720940 6 1 0 3.050025 -1.638195 -1.011938 7 1 0 1.860623 -2.137016 0.206415 8 1 0 1.398016 -2.045613 -1.506851 9 1 0 1.571256 -0.086386 1.549700 10 1 0 2.110301 2.387100 1.492002 11 1 0 1.388493 2.523445 -0.128518 12 1 0 0.368561 2.205888 1.288893 13 6 0 -0.703138 -0.426430 -0.652731 14 17 0 -1.546466 1.151372 -0.625967 15 17 0 -1.267823 -1.380232 0.765017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6949813 1.3608894 0.9662118 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.2413439996 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.000262 0.000758 -0.004052 Ang= -0.47 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61287683 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000039050 -0.000043008 -0.000045042 2 6 0.000138929 0.000072422 0.000152732 3 6 -0.000241059 0.000231971 -0.000146854 4 1 -0.000013722 0.000108099 -0.000013719 5 6 0.000034723 -0.000104980 -0.000052641 6 1 0.000140973 -0.000019404 0.000017746 7 1 -0.000050315 0.000125751 -0.000021106 8 1 -0.000073159 -0.000112744 0.000022131 9 1 -0.000008043 -0.000025835 -0.000019071 10 1 -0.000001601 -0.000029629 -0.000009218 11 1 -0.000003371 0.000010365 0.000002238 12 1 0.000020151 -0.000014211 0.000000749 13 6 0.000126290 -0.000255233 0.000121996 14 17 -0.000034288 0.000078983 0.000035376 15 17 0.000003543 -0.000022546 -0.000045317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255233 RMS 0.000092104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214177 RMS 0.000061567 Search for a saddle point. Step number 17 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00308 0.00190 0.00340 0.00674 0.02128 Eigenvalues --- 0.02474 0.04073 0.05620 0.05702 0.05898 Eigenvalues --- 0.07123 0.07402 0.09303 0.09771 0.14747 Eigenvalues --- 0.15879 0.15983 0.15997 0.16000 0.16005 Eigenvalues --- 0.16036 0.16053 0.18269 0.22402 0.24757 Eigenvalues --- 0.26004 0.26717 0.28177 0.31644 0.33420 Eigenvalues --- 0.33508 0.33922 0.33928 0.34298 0.34382 Eigenvalues --- 0.34415 0.34747 0.34864 0.53591 Eigenvectors required to have negative eigenvalues: R9 D17 D18 D16 D11 1 0.81207 0.22985 0.22854 0.22677 0.17810 D8 D6 D4 D20 D21 1 0.13235 -0.11752 -0.11524 0.11423 0.11293 RFO step: Lambda0=5.781169260D-06 Lambda=-2.09772884D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01312215 RMS(Int)= 0.00012947 Iteration 2 RMS(Cart)= 0.00013446 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82030 0.00005 0.00000 -0.00033 -0.00033 2.81997 R2 2.07550 -0.00002 0.00000 -0.00022 -0.00022 2.07527 R3 2.06719 -0.00000 0.00000 -0.00004 -0.00004 2.06715 R4 2.08002 0.00001 0.00000 0.00033 0.00033 2.08036 R5 2.56616 -0.00013 0.00000 0.00143 0.00143 2.56759 R6 2.06075 0.00000 0.00000 -0.00014 -0.00014 2.06061 R7 2.05873 0.00001 0.00000 0.00004 0.00004 2.05877 R8 2.83953 -0.00005 0.00000 0.00015 0.00015 2.83967 R9 4.39184 0.00021 0.00000 -0.02647 -0.02647 4.36538 R10 2.07544 0.00001 0.00000 -0.00010 -0.00010 2.07534 R11 2.06837 0.00000 0.00000 -0.00003 -0.00003 2.06833 R12 2.06763 0.00002 0.00000 0.00010 0.00010 2.06773 R13 3.38117 -0.00006 0.00000 0.00088 0.00088 3.38206 R14 3.40078 -0.00001 0.00000 0.00214 0.00214 3.40292 A1 1.92897 0.00003 0.00000 0.00009 0.00009 1.92906 A2 1.95570 -0.00001 0.00000 0.00032 0.00032 1.95603 A3 1.93782 -0.00001 0.00000 -0.00044 -0.00044 1.93738 A4 1.89382 -0.00000 0.00000 0.00059 0.00059 1.89441 A5 1.86017 -0.00001 0.00000 0.00000 0.00000 1.86017 A6 1.88400 -0.00000 0.00000 -0.00058 -0.00058 1.88342 A7 2.19025 0.00003 0.00000 0.00058 0.00058 2.19084 A8 2.03271 -0.00004 0.00000 -0.00015 -0.00015 2.03257 A9 2.05988 0.00001 0.00000 -0.00052 -0.00052 2.05936 A10 2.06124 -0.00000 0.00000 -0.00040 -0.00041 2.06083 A11 2.17413 0.00003 0.00000 -0.00054 -0.00055 2.17358 A12 1.61238 0.00006 0.00000 0.00144 0.00144 1.61382 A13 2.02567 -0.00002 0.00000 -0.00080 -0.00082 2.02485 A14 1.58914 -0.00000 0.00000 0.00351 0.00351 1.59265 A15 1.70368 -0.00010 0.00000 0.00287 0.00287 1.70654 A16 1.91790 0.00002 0.00000 -0.00052 -0.00052 1.91739 A17 1.94927 -0.00001 0.00000 0.00004 0.00004 1.94931 A18 1.93237 -0.00000 0.00000 -0.00007 -0.00007 1.93230 A19 1.88528 -0.00000 0.00000 0.00036 0.00036 1.88564 A20 1.88235 -0.00001 0.00000 -0.00010 -0.00010 1.88225 A21 1.89478 0.00000 0.00000 0.00030 0.00030 1.89508 A22 1.93276 -0.00021 0.00000 -0.00005 -0.00005 1.93271 A23 1.92269 0.00010 0.00000 0.00230 0.00230 1.92499 A24 1.88356 0.00000 0.00000 -0.00039 -0.00039 1.88317 D1 -2.23038 -0.00004 0.00000 -0.01927 -0.01927 -2.24965 D2 0.93971 0.00000 0.00000 -0.01597 -0.01597 0.92373 D3 -0.11584 -0.00003 0.00000 -0.01823 -0.01823 -0.13407 D4 3.05425 0.00001 0.00000 -0.01493 -0.01493 3.03932 D5 1.99234 -0.00005 0.00000 -0.01906 -0.01906 1.97328 D6 -1.12076 -0.00000 0.00000 -0.01576 -0.01576 -1.13652 D7 0.06116 0.00004 0.00000 0.00604 0.00604 0.06720 D8 2.96884 0.00008 0.00000 -0.00313 -0.00313 2.96571 D9 -1.55268 0.00000 0.00000 0.00131 0.00131 -1.55137 D10 -3.10933 -0.00001 0.00000 0.00271 0.00271 -3.10663 D11 -0.20165 0.00003 0.00000 -0.00647 -0.00647 -0.20811 D12 1.56001 -0.00004 0.00000 -0.00202 -0.00202 1.55799 D13 -1.73116 -0.00010 0.00000 -0.02002 -0.02002 -1.75118 D14 0.36075 -0.00009 0.00000 -0.01988 -0.01988 0.34087 D15 2.47450 -0.00010 0.00000 -0.01952 -0.01953 2.45497 D16 1.18082 -0.00006 0.00000 -0.02897 -0.02897 1.15185 D17 -3.01046 -0.00006 0.00000 -0.02884 -0.02884 -3.03929 D18 -0.89671 -0.00006 0.00000 -0.02848 -0.02848 -0.92519 D19 2.83769 -0.00011 0.00000 -0.02372 -0.02372 2.81397 D20 -1.35358 -0.00011 0.00000 -0.02359 -0.02359 -1.37717 D21 0.76016 -0.00011 0.00000 -0.02323 -0.02323 0.73694 D22 1.04044 -0.00003 0.00000 0.00629 0.00629 1.04673 D23 -1.04189 0.00004 0.00000 0.00534 0.00534 -1.03656 D24 -1.02222 -0.00003 0.00000 0.00643 0.00643 -1.01579 D25 -3.10455 0.00004 0.00000 0.00548 0.00548 -3.09908 D26 -3.05507 -0.00000 0.00000 0.00644 0.00644 -3.04863 D27 1.14579 0.00006 0.00000 0.00548 0.00548 1.15127 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.048411 0.001800 NO RMS Displacement 0.013121 0.001200 NO Predicted change in Energy=-7.659059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001701 -0.017298 0.003800 2 6 0 0.003236 -0.011543 1.496050 3 6 0 1.106448 0.078049 2.284080 4 1 0 2.072508 0.216814 1.799948 5 6 0 1.076239 0.298549 3.770196 6 1 0 1.278500 1.354344 3.994873 7 1 0 0.101847 0.041731 4.197476 8 1 0 1.843948 -0.302885 4.266350 9 1 0 -0.966570 -0.116971 1.983281 10 1 0 -0.705138 0.728655 -0.383430 11 1 0 0.992213 0.194829 -0.409093 12 1 0 -0.326028 -0.993026 -0.386688 13 6 0 1.393676 -2.213888 2.313871 14 17 0 1.632144 -2.844238 0.655907 15 17 0 -0.061472 -3.016731 3.007186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492262 0.000000 3 C 2.535593 1.358710 0.000000 4 H 2.751217 2.103898 1.089455 0.000000 5 C 3.929393 2.533620 1.502689 2.209324 0.000000 6 H 4.409113 3.120266 2.141341 2.596559 1.098222 7 H 4.195287 2.703750 2.161394 3.108424 1.094515 8 H 4.652394 3.338812 2.149049 2.530903 1.094198 9 H 2.205862 1.090428 2.103786 3.062845 2.745686 10 H 1.098187 2.140592 3.289490 3.569935 4.539924 11 H 1.093889 2.156440 2.698123 2.459142 4.181420 12 H 1.100878 2.148588 3.214373 3.463823 4.573206 13 C 3.478366 2.729923 2.310057 2.575508 2.921300 14 Cl 3.327939 3.373921 3.386306 3.297391 4.459253 15 Cl 4.245105 3.364353 3.385939 4.057968 3.587151 6 7 8 9 10 6 H 0.000000 7 H 1.774405 0.000000 8 H 1.771959 1.777194 0.000000 9 H 3.354342 2.463607 3.625739 0.000000 10 H 4.847251 4.701892 5.402071 2.526806 0.000000 11 H 4.563042 4.694323 4.778383 3.107652 1.779503 12 H 5.223288 4.718937 5.180334 2.606630 1.762930 13 C 3.946051 3.210079 2.768908 3.174448 4.509880 14 Cl 5.376044 4.818022 4.420253 3.994149 4.394164 15 Cl 4.677322 3.285978 3.546981 3.205650 5.092985 11 12 13 14 15 11 H 0.000000 12 H 1.774617 0.000000 13 C 3.657543 3.426501 0.000000 14 Cl 3.283240 2.889364 1.789707 0.000000 15 Cl 4.805761 3.960272 1.800750 2.902861 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.321808 1.986887 0.827871 2 6 0 1.514043 0.518775 0.642025 3 6 0 1.592902 -0.122054 -0.553472 4 1 0 1.574590 0.480926 -1.460661 5 6 0 1.999497 -1.558495 -0.724912 6 1 0 3.050141 -1.613778 -1.039844 7 1 0 1.894960 -2.122467 0.207275 8 1 0 1.392500 -2.043177 -1.495566 9 1 0 1.566023 -0.083145 1.549782 10 1 0 2.079145 2.390739 1.512969 11 1 0 1.382441 2.532420 -0.118338 12 1 0 0.341771 2.202314 1.280697 13 6 0 -0.694331 -0.430690 -0.651838 14 17 0 -1.547488 1.142445 -0.631319 15 17 0 -1.257516 -1.384231 0.768121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6947474 1.3653354 0.9708352 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 419.6404921579 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000115 0.000384 -0.002788 Ang= -0.32 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1115.61288575 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000005467 -0.000007917 -0.000016064 2 6 0.000143089 0.000061209 0.000137773 3 6 -0.000227015 0.000219087 -0.000162066 4 1 -0.000002076 -0.000029572 -0.000014969 5 6 -0.000002523 -0.000064304 -0.000020313 6 1 0.000054927 -0.000011692 0.000009253 7 1 -0.000027175 0.000055449 -0.000006872 8 1 -0.000029909 -0.000055189 -0.000009641 9 1 -0.000003628 -0.000032809 0.000002828 10 1 0.000018127 -0.000001488 -0.000000056 11 1 0.000007775 -0.000013076 -0.000007603 12 1 -0.000008771 0.000000333 0.000009349 13 6 0.000017097 -0.000195601 0.000077986 14 17 -0.000002307 0.000059303 0.000022148 15 17 0.000067857 0.000016267 -0.000021753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227015 RMS 0.000073335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195705 RMS 0.000047728 Search for a saddle point. Step number 18 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 11 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00575 0.00167 0.00240 0.00338 0.01989 Eigenvalues --- 0.02473 0.04091 0.05625 0.05703 0.05898 Eigenvalues --- 0.07121 0.07402 0.09293 0.09759 0.14719 Eigenvalues --- 0.15869 0.15982 0.15997 0.15999 0.16005 Eigenvalues --- 0.16035 0.16053 0.18071 0.22370 0.24707 Eigenvalues --- 0.26000 0.26716 0.28150 0.31632 0.33416 Eigenvalues --- 0.33504 0.33922 0.33928 0.34298 0.34382 Eigenvalues --- 0.34414 0.34746 0.34862 0.53523 Eigenvectors required to have negative eigenvalues: R9 D11 D8 D13 D14 1 0.88972 0.17922 0.14878 -0.13846 -0.13297 D15 D18 D17 D16 D6 1 -0.13098 0.09338 0.09140 0.08591 -0.08546 RFO step: Lambda0=4.477618379D-06 Lambda=-4.42980878D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00628063 RMS(Int)= 0.00002540 Iteration 2 RMS(Cart)= 0.00002695 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81997 0.00001 0.00000 -0.00037 -0.00037 2.81960 R2 2.07527 -0.00001 0.00000 0.00003 0.00003 2.07530 R3 2.06715 0.00001 0.00000 -0.00003 -0.00003 2.06712 R4 2.08036 -0.00000 0.00000 0.00000 0.00000 2.08036 R5 2.56759 -0.00020 0.00000 0.00103 0.00103 2.56862 R6 2.06061 0.00001 0.00000 -0.00006 -0.00006 2.06055 R7 2.05877 0.00000 0.00000 -0.00001 -0.00001 2.05877 R8 2.83967 -0.00004 0.00000 0.00023 0.00023 2.83990 R9 4.36538 0.00013 0.00000 -0.02585 -0.02585 4.33953 R10 2.07534 0.00000 0.00000 -0.00010 -0.00010 2.07524 R11 2.06833 0.00001 0.00000 -0.00002 -0.00002 2.06831 R12 2.06773 0.00001 0.00000 0.00002 0.00002 2.06775 R13 3.38206 -0.00004 0.00000 0.00081 0.00081 3.38287 R14 3.40292 -0.00007 0.00000 0.00124 0.00124 3.40417 A1 1.92906 0.00001 0.00000 -0.00029 -0.00029 1.92877 A2 1.95603 0.00001 0.00000 0.00028 0.00028 1.95630 A3 1.93738 -0.00002 0.00000 -0.00018 -0.00018 1.93720 A4 1.89441 -0.00000 0.00000 0.00004 0.00004 1.89446 A5 1.86017 0.00000 0.00000 0.00009 0.00009 1.86027 A6 1.88342 0.00000 0.00000 0.00006 0.00006 1.88348 A7 2.19084 -0.00001 0.00000 0.00013 0.00012 2.19096 A8 2.03257 0.00000 0.00000 0.00016 0.00015 2.03272 A9 2.05936 0.00000 0.00000 -0.00034 -0.00034 2.05903 A10 2.06083 -0.00001 0.00000 -0.00030 -0.00031 2.06052 A11 2.17358 -0.00001 0.00000 -0.00081 -0.00082 2.17277 A12 1.61382 0.00011 0.00000 0.00187 0.00188 1.61570 A13 2.02485 0.00002 0.00000 -0.00036 -0.00037 2.02448 A14 1.59265 -0.00004 0.00000 0.00176 0.00176 1.59441 A15 1.70654 -0.00010 0.00000 0.00262 0.00262 1.70917 A16 1.91739 0.00002 0.00000 -0.00033 -0.00033 1.91706 A17 1.94931 0.00000 0.00000 0.00006 0.00006 1.94937 A18 1.93230 -0.00003 0.00000 -0.00037 -0.00037 1.93193 A19 1.88564 -0.00000 0.00000 0.00021 0.00021 1.88585 A20 1.88225 0.00001 0.00000 0.00019 0.00019 1.88243 A21 1.89508 0.00001 0.00000 0.00028 0.00028 1.89535 A22 1.93271 -0.00014 0.00000 0.00158 0.00158 1.93429 A23 1.92499 0.00008 0.00000 0.00112 0.00112 1.92610 A24 1.88317 0.00003 0.00000 0.00021 0.00020 1.88337 D1 -2.24965 -0.00000 0.00000 0.00335 0.00335 -2.24630 D2 0.92373 0.00002 0.00000 0.00549 0.00549 0.92922 D3 -0.13407 0.00001 0.00000 0.00339 0.00339 -0.13068 D4 3.03932 0.00002 0.00000 0.00553 0.00553 3.04485 D5 1.97328 0.00000 0.00000 0.00354 0.00354 1.97682 D6 -1.13652 0.00002 0.00000 0.00568 0.00568 -1.13084 D7 0.06720 0.00001 0.00000 0.00346 0.00346 0.07066 D8 2.96571 0.00004 0.00000 -0.00393 -0.00393 2.96178 D9 -1.55137 0.00000 0.00000 0.00047 0.00047 -1.55089 D10 -3.10663 -0.00001 0.00000 0.00130 0.00130 -3.10533 D11 -0.20811 0.00003 0.00000 -0.00609 -0.00609 -0.21420 D12 1.55799 -0.00002 0.00000 -0.00169 -0.00169 1.55630 D13 -1.75118 -0.00003 0.00000 -0.00835 -0.00835 -1.75953 D14 0.34087 -0.00002 0.00000 -0.00828 -0.00828 0.33259 D15 2.45497 -0.00003 0.00000 -0.00814 -0.00814 2.44683 D16 1.15185 0.00000 0.00000 -0.01560 -0.01560 1.13625 D17 -3.03929 0.00001 0.00000 -0.01552 -0.01552 -3.05481 D18 -0.92519 0.00000 0.00000 -0.01539 -0.01539 -0.94058 D19 2.81397 -0.00009 0.00000 -0.01236 -0.01236 2.80161 D20 -1.37717 -0.00009 0.00000 -0.01228 -0.01228 -1.38945 D21 0.73694 -0.00009 0.00000 -0.01215 -0.01215 0.72479 D22 1.04673 -0.00000 0.00000 0.00032 0.00032 1.04705 D23 -1.03656 -0.00000 0.00000 -0.00167 -0.00167 -1.03822 D24 -1.01579 0.00000 0.00000 0.00042 0.00042 -1.01537 D25 -3.09908 0.00000 0.00000 -0.00156 -0.00156 -3.10064 D26 -3.04863 -0.00000 0.00000 0.00025 0.00026 -3.04837 D27 1.15127 -0.00000 0.00000 -0.00173 -0.00173 1.14954 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.018910 0.001800 NO RMS Displacement 0.006280 0.001200 NO Predicted change in Energy= 2.561730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000881 -0.018716 0.003973 2 6 0 0.002707 -0.014763 1.496035 3 6 0 1.106448 0.073478 2.284413 4 1 0 2.071986 0.215753 1.800265 5 6 0 1.075321 0.297040 3.770174 6 1 0 1.288506 1.351017 3.993026 7 1 0 0.097317 0.051495 4.195800 8 1 0 1.835644 -0.311737 4.268760 9 1 0 -0.966711 -0.122467 1.983468 10 1 0 -0.703318 0.730435 -0.381932 11 1 0 0.991990 0.190137 -0.409121 12 1 0 -0.330767 -0.992747 -0.387444 13 6 0 1.395197 -2.204499 2.312851 14 17 0 1.635401 -2.836360 0.655249 15 17 0 -0.057354 -3.011672 3.008292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492068 0.000000 3 C 2.535977 1.359254 0.000000 4 H 2.751566 2.104189 1.089452 0.000000 5 C 3.929172 2.533659 1.502809 2.209184 0.000000 6 H 4.409840 3.123075 2.141171 2.590534 1.098171 7 H 4.193523 2.702234 2.161534 3.108840 1.094505 8 H 4.651948 3.337043 2.148896 2.535266 1.094207 9 H 2.205765 1.090395 2.104032 3.062946 2.745578 10 H 1.098201 2.140222 3.288805 3.567800 4.537772 11 H 1.093875 2.156452 2.698487 2.459356 4.181493 12 H 1.100879 2.148291 3.215780 3.466953 4.574541 13 C 3.471697 2.720508 2.296380 2.564841 2.912698 14 Cl 3.321887 3.366604 3.376555 3.288931 4.453610 15 Cl 4.241121 3.357379 3.375883 4.050888 3.579245 6 7 8 9 10 6 H 0.000000 7 H 1.774488 0.000000 8 H 1.772045 1.777369 0.000000 9 H 3.360876 2.461063 3.620992 0.000000 10 H 4.846931 4.696552 5.400129 2.528227 0.000000 11 H 4.562287 4.693075 4.779770 3.107847 1.779531 12 H 5.225303 4.720151 5.180478 2.604426 1.763003 13 C 3.933963 3.212398 2.757194 3.165749 4.503272 14 Cl 5.366118 4.820883 4.412628 3.987527 4.389462 15 Cl 4.670557 3.288935 3.530137 3.197609 5.090604 11 12 13 14 15 11 H 0.000000 12 H 1.774647 0.000000 13 C 3.647738 3.426206 0.000000 14 Cl 3.272086 2.889971 1.790137 0.000000 15 Cl 4.799106 3.960030 1.801408 2.903957 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314156 1.989461 0.828099 2 6 0 1.508039 0.521789 0.642047 3 6 0 1.585230 -0.119492 -0.553933 4 1 0 1.567376 0.483739 -1.460961 5 6 0 1.998313 -1.554236 -0.725133 6 1 0 3.045456 -1.604101 -1.052219 7 1 0 1.908049 -2.115542 0.210137 8 1 0 1.385097 -2.044830 -1.487086 9 1 0 1.560814 -0.080322 1.549592 10 1 0 2.074640 2.394805 1.508838 11 1 0 1.368499 2.534812 -0.118581 12 1 0 0.336265 2.203145 1.286360 13 6 0 -0.687907 -0.430612 -0.650980 14 17 0 -1.546703 1.139948 -0.630923 15 17 0 -1.250543 -1.387781 0.767589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6942977 1.3717868 0.9737949 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.0241341574 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000129 -0.000177 -0.001146 Ang= -0.13 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.61288504 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000015666 -0.000022899 -0.000005283 2 6 0.000071431 0.000030070 0.000046348 3 6 -0.000106915 0.000111216 -0.000080715 4 1 -0.000007700 -0.000058537 -0.000008514 5 6 0.000011712 -0.000041098 -0.000004954 6 1 0.000010160 -0.000003134 0.000002754 7 1 -0.000005092 0.000014520 -0.000004205 8 1 -0.000007165 -0.000008853 0.000003943 9 1 -0.000005867 0.000019985 -0.000006978 10 1 -0.000010061 -0.000004769 -0.000006438 11 1 -0.000005964 0.000012764 0.000009911 12 1 -0.000002797 -0.000000257 0.000005180 13 6 0.000011967 -0.000079555 0.000086349 14 17 -0.000008380 0.000032128 -0.000010300 15 17 0.000039004 -0.000001581 -0.000027098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111216 RMS 0.000037586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115739 RMS 0.000027118 Search for a saddle point. Step number 19 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00587 0.00071 0.00216 0.00327 0.01855 Eigenvalues --- 0.02476 0.04092 0.05630 0.05703 0.05898 Eigenvalues --- 0.07120 0.07402 0.09288 0.09749 0.14709 Eigenvalues --- 0.15858 0.15982 0.15997 0.15999 0.16005 Eigenvalues --- 0.16033 0.16053 0.17947 0.22356 0.24693 Eigenvalues --- 0.25999 0.26718 0.28112 0.31620 0.33411 Eigenvalues --- 0.33500 0.33922 0.33927 0.34298 0.34382 Eigenvalues --- 0.34413 0.34745 0.34860 0.53463 Eigenvectors required to have negative eigenvalues: R9 D13 D14 D15 D11 1 0.86747 -0.20417 -0.19669 -0.19411 0.15956 D8 D19 D20 D21 A15 1 0.14952 -0.10873 -0.10125 -0.09867 -0.07318 RFO step: Lambda0=1.090514450D-06 Lambda=-1.00156989D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405425 RMS(Int)= 0.00000818 Iteration 2 RMS(Cart)= 0.00000844 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81960 -0.00000 0.00000 -0.00028 -0.00028 2.81932 R2 2.07530 0.00001 0.00000 -0.00007 -0.00007 2.07523 R3 2.06712 -0.00001 0.00000 -0.00005 -0.00005 2.06708 R4 2.08036 -0.00000 0.00000 0.00019 0.00019 2.08055 R5 2.56862 -0.00008 0.00000 0.00065 0.00065 2.56927 R6 2.06055 0.00000 0.00000 -0.00005 -0.00005 2.06050 R7 2.05877 -0.00001 0.00000 -0.00005 -0.00005 2.05872 R8 2.83990 -0.00001 0.00000 0.00027 0.00027 2.84017 R9 4.33953 0.00005 0.00000 -0.01689 -0.01689 4.32264 R10 2.07524 -0.00000 0.00000 -0.00005 -0.00005 2.07519 R11 2.06831 -0.00000 0.00000 -0.00001 -0.00001 2.06831 R12 2.06775 0.00000 0.00000 -0.00004 -0.00004 2.06771 R13 3.38287 -0.00000 0.00000 0.00051 0.00051 3.38338 R14 3.40417 -0.00004 0.00000 0.00050 0.00050 3.40467 A1 1.92877 0.00001 0.00000 0.00012 0.00012 1.92888 A2 1.95630 -0.00001 0.00000 0.00014 0.00014 1.95644 A3 1.93720 -0.00001 0.00000 -0.00037 -0.00037 1.93683 A4 1.89446 0.00000 0.00000 0.00030 0.00030 1.89476 A5 1.86027 -0.00000 0.00000 -0.00007 -0.00007 1.86020 A6 1.88348 0.00001 0.00000 -0.00013 -0.00013 1.88336 A7 2.19096 -0.00000 0.00000 0.00011 0.00011 2.19107 A8 2.03272 -0.00001 0.00000 -0.00003 -0.00003 2.03270 A9 2.05903 0.00001 0.00000 -0.00014 -0.00014 2.05889 A10 2.06052 -0.00001 0.00000 -0.00043 -0.00044 2.06009 A11 2.17277 -0.00000 0.00000 -0.00050 -0.00050 2.17226 A12 1.61570 0.00006 0.00000 0.00284 0.00284 1.61854 A13 2.02448 0.00002 0.00000 -0.00015 -0.00015 2.02433 A14 1.59441 -0.00004 0.00000 0.00035 0.00035 1.59476 A15 1.70917 -0.00004 0.00000 0.00117 0.00117 1.71034 A16 1.91706 0.00000 0.00000 -0.00013 -0.00013 1.91692 A17 1.94937 -0.00000 0.00000 -0.00012 -0.00012 1.94925 A18 1.93193 0.00000 0.00000 -0.00006 -0.00006 1.93186 A19 1.88585 -0.00000 0.00000 0.00001 0.00001 1.88585 A20 1.88243 -0.00000 0.00000 0.00024 0.00024 1.88267 A21 1.89535 0.00000 0.00000 0.00009 0.00009 1.89544 A22 1.93429 -0.00012 0.00000 -0.00087 -0.00087 1.93342 A23 1.92610 0.00008 0.00000 0.00196 0.00196 1.92806 A24 1.88337 0.00000 0.00000 0.00004 0.00004 1.88341 D1 -2.24630 -0.00001 0.00000 -0.00930 -0.00930 -2.25560 D2 0.92922 -0.00001 0.00000 -0.00722 -0.00722 0.92201 D3 -0.13068 -0.00001 0.00000 -0.00874 -0.00874 -0.13942 D4 3.04485 -0.00001 0.00000 -0.00666 -0.00666 3.03819 D5 1.97682 -0.00001 0.00000 -0.00907 -0.00907 1.96776 D6 -1.13084 -0.00000 0.00000 -0.00698 -0.00698 -1.13782 D7 0.07066 -0.00000 0.00000 0.00357 0.00357 0.07423 D8 2.96178 0.00002 0.00000 -0.00168 -0.00168 2.96010 D9 -1.55089 0.00001 0.00000 0.00168 0.00168 -1.54921 D10 -3.10533 -0.00001 0.00000 0.00146 0.00146 -3.10387 D11 -0.21420 0.00002 0.00000 -0.00379 -0.00379 -0.21800 D12 1.55630 0.00001 0.00000 -0.00043 -0.00043 1.55587 D13 -1.75953 0.00000 0.00000 0.00029 0.00029 -1.75924 D14 0.33259 0.00000 0.00000 0.00013 0.00013 0.33272 D15 2.44683 0.00000 0.00000 0.00012 0.00012 2.44695 D16 1.13625 0.00002 0.00000 -0.00490 -0.00490 1.13135 D17 -3.05481 0.00002 0.00000 -0.00506 -0.00506 -3.05987 D18 -0.94058 0.00002 0.00000 -0.00507 -0.00507 -0.94565 D19 2.80161 -0.00004 0.00000 -0.00394 -0.00394 2.79768 D20 -1.38945 -0.00005 0.00000 -0.00410 -0.00410 -1.39354 D21 0.72479 -0.00005 0.00000 -0.00411 -0.00411 0.72068 D22 1.04705 -0.00001 0.00000 0.00340 0.00340 1.05045 D23 -1.03822 0.00001 0.00000 0.00265 0.00265 -1.03558 D24 -1.01537 -0.00000 0.00000 0.00367 0.00367 -1.01170 D25 -3.10064 0.00002 0.00000 0.00292 0.00292 -3.09772 D26 -3.04837 -0.00001 0.00000 0.00365 0.00365 -3.04472 D27 1.14954 0.00001 0.00000 0.00290 0.00290 1.15244 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.011188 0.001800 NO RMS Displacement 0.004054 0.001200 NO Predicted change in Energy= 4.458125D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000341 -0.019231 0.004175 2 6 0 0.002460 -0.014843 1.496087 3 6 0 1.106862 0.069582 2.284549 4 1 0 2.072245 0.211562 1.800060 5 6 0 1.075984 0.295786 3.770062 6 1 0 1.293596 1.349212 3.991104 7 1 0 0.096643 0.055276 4.195478 8 1 0 1.833336 -0.315557 4.269981 9 1 0 -0.967023 -0.120854 1.983700 10 1 0 -0.708085 0.725778 -0.381900 11 1 0 0.990213 0.194499 -0.409321 12 1 0 -0.326219 -0.995372 -0.386552 13 6 0 1.393589 -2.199627 2.314146 14 17 0 1.639058 -2.830440 0.656626 15 17 0 -0.059752 -3.009381 3.005612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491919 0.000000 3 C 2.536214 1.359597 0.000000 4 H 2.751591 2.104203 1.089427 0.000000 5 C 3.929141 2.533754 1.502954 2.209194 0.000000 6 H 4.409166 3.122946 2.141181 2.588670 1.098144 7 H 4.193071 2.701944 2.161573 3.108931 1.094501 8 H 4.652395 3.337218 2.148962 2.536817 1.094185 9 H 2.205592 1.090368 2.104228 3.062903 2.745644 10 H 1.098162 2.140146 3.291591 3.571498 4.539447 11 H 1.093850 2.156400 2.699287 2.460173 4.181490 12 H 1.100982 2.147975 3.212885 3.462743 4.572822 13 C 3.468607 2.716200 2.287443 2.557086 2.906484 14 Cl 3.318732 3.363143 3.368010 3.278547 4.447901 15 Cl 4.237125 3.354071 3.370598 4.046386 3.577486 6 7 8 9 10 6 H 0.000000 7 H 1.774467 0.000000 8 H 1.772159 1.777405 0.000000 9 H 3.361721 2.460564 3.620360 0.000000 10 H 4.849593 4.695695 5.402147 2.525846 0.000000 11 H 4.559512 4.692764 4.781933 3.107535 1.779670 12 H 5.223480 4.719923 5.177753 2.606436 1.763010 13 C 3.926378 3.210307 2.751070 3.162749 4.499299 14 Cl 5.357945 4.819738 4.406667 3.986808 4.385693 15 Cl 4.669055 3.291256 3.526911 3.195470 5.083992 11 12 13 14 15 11 H 0.000000 12 H 1.774628 0.000000 13 C 3.648537 3.420780 0.000000 14 Cl 3.272232 2.884095 1.790406 0.000000 15 Cl 4.798858 3.953986 1.801673 2.904429 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311874 1.988031 0.830785 2 6 0 1.506347 0.520832 0.642820 3 6 0 1.579558 -0.119703 -0.554202 4 1 0 1.561079 0.484767 -1.460362 5 6 0 1.995399 -1.553554 -0.727458 6 1 0 3.041258 -1.600692 -1.058937 7 1 0 1.910517 -2.115116 0.208157 8 1 0 1.380032 -2.045443 -1.486806 9 1 0 1.561129 -0.082186 1.549612 10 1 0 2.068758 2.391900 1.516332 11 1 0 1.370797 2.535330 -0.114466 12 1 0 0.331546 2.200658 1.284554 13 6 0 -0.684544 -0.431259 -0.649953 14 17 0 -1.543088 1.139785 -0.633337 15 17 0 -1.249672 -1.386568 0.769217 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6939886 1.3746451 0.9762933 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.2587965530 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000099 0.000105 Ang= -0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.61288512 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000003172 -0.000007055 -0.000001494 2 6 -0.000027384 -0.000014792 -0.000007604 3 6 0.000030921 0.000011485 0.000020101 4 1 0.000010631 -0.000045717 0.000001086 5 6 -0.000005291 0.000007212 -0.000003413 6 1 -0.000007791 0.000002941 0.000001284 7 1 -0.000001470 -0.000004422 0.000003030 8 1 0.000000205 0.000010487 -0.000002827 9 1 -0.000003604 0.000002598 0.000005384 10 1 0.000000855 0.000004790 0.000000995 11 1 -0.000001308 -0.000001979 -0.000002962 12 1 0.000000759 0.000006925 -0.000002836 13 6 -0.000016231 0.000028051 0.000018283 14 17 0.000001802 -0.000003211 -0.000022357 15 17 0.000014735 0.000002688 -0.000006670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045717 RMS 0.000012830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030531 RMS 0.000010880 Search for a saddle point. Step number 20 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00762 0.00123 0.00194 0.00399 0.01730 Eigenvalues --- 0.02474 0.04078 0.05600 0.05699 0.05897 Eigenvalues --- 0.07120 0.07402 0.09288 0.09738 0.14711 Eigenvalues --- 0.15837 0.15982 0.15997 0.15999 0.16005 Eigenvalues --- 0.16031 0.16054 0.17849 0.22341 0.24679 Eigenvalues --- 0.26025 0.26717 0.28037 0.31619 0.33407 Eigenvalues --- 0.33497 0.33922 0.33927 0.34297 0.34382 Eigenvalues --- 0.34413 0.34744 0.34857 0.53408 Eigenvectors required to have negative eigenvalues: R9 D13 D14 D15 D8 1 0.88272 -0.18437 -0.17692 -0.17492 0.15686 D11 D19 D20 D21 A15 1 0.15288 -0.10266 -0.09521 -0.09321 -0.07990 RFO step: Lambda0=1.094677648D-07 Lambda=-8.83858240D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079263 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81932 0.00001 0.00000 0.00008 0.00008 2.81940 R2 2.07523 0.00000 0.00000 0.00001 0.00001 2.07524 R3 2.06708 -0.00000 0.00000 0.00001 0.00001 2.06708 R4 2.08055 -0.00001 0.00000 -0.00004 -0.00004 2.08051 R5 2.56927 0.00003 0.00000 -0.00018 -0.00018 2.56909 R6 2.06050 0.00001 0.00000 0.00003 0.00003 2.06053 R7 2.05872 0.00000 0.00000 0.00001 0.00001 2.05873 R8 2.84017 0.00000 0.00000 -0.00006 -0.00006 2.84011 R9 4.32264 -0.00003 0.00000 0.00433 0.00433 4.32697 R10 2.07519 0.00000 0.00000 0.00002 0.00002 2.07521 R11 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 R12 2.06771 -0.00001 0.00000 -0.00001 -0.00001 2.06770 R13 3.38338 0.00002 0.00000 -0.00008 -0.00008 3.38330 R14 3.40467 -0.00002 0.00000 -0.00024 -0.00024 3.40443 A1 1.92888 -0.00001 0.00000 -0.00002 -0.00002 1.92887 A2 1.95644 0.00000 0.00000 -0.00002 -0.00002 1.95642 A3 1.93683 0.00001 0.00000 0.00009 0.00009 1.93693 A4 1.89476 -0.00000 0.00000 -0.00006 -0.00006 1.89469 A5 1.86020 -0.00000 0.00000 -0.00000 -0.00000 1.86020 A6 1.88336 -0.00000 0.00000 0.00001 0.00001 1.88336 A7 2.19107 0.00000 0.00000 -0.00002 -0.00002 2.19105 A8 2.03270 0.00000 0.00000 -0.00000 -0.00000 2.03269 A9 2.05889 -0.00000 0.00000 0.00004 0.00004 2.05892 A10 2.06009 0.00001 0.00000 0.00012 0.00012 2.06021 A11 2.17226 -0.00002 0.00000 0.00008 0.00008 2.17235 A12 1.61854 -0.00001 0.00000 -0.00037 -0.00037 1.61817 A13 2.02433 0.00001 0.00000 0.00010 0.00010 2.02443 A14 1.59476 -0.00003 0.00000 -0.00060 -0.00060 1.59416 A15 1.71034 0.00003 0.00000 -0.00029 -0.00029 1.71006 A16 1.91692 0.00000 0.00000 0.00006 0.00006 1.91698 A17 1.94925 0.00000 0.00000 0.00002 0.00002 1.94927 A18 1.93186 0.00000 0.00000 0.00003 0.00003 1.93190 A19 1.88585 -0.00000 0.00000 -0.00004 -0.00004 1.88582 A20 1.88267 -0.00000 0.00000 -0.00005 -0.00005 1.88262 A21 1.89544 -0.00000 0.00000 -0.00002 -0.00002 1.89542 A22 1.93342 -0.00002 0.00000 -0.00018 -0.00018 1.93324 A23 1.92806 0.00002 0.00000 -0.00025 -0.00025 1.92781 A24 1.88341 -0.00000 0.00000 -0.00003 -0.00003 1.88338 D1 -2.25560 0.00001 0.00000 0.00103 0.00103 -2.25457 D2 0.92201 0.00000 0.00000 0.00060 0.00060 0.92261 D3 -0.13942 0.00000 0.00000 0.00092 0.00092 -0.13850 D4 3.03819 -0.00000 0.00000 0.00049 0.00049 3.03868 D5 1.96776 0.00001 0.00000 0.00099 0.00099 1.96874 D6 -1.13782 0.00000 0.00000 0.00056 0.00056 -1.13726 D7 0.07423 -0.00002 0.00000 -0.00089 -0.00089 0.07334 D8 2.96010 -0.00001 0.00000 0.00059 0.00059 2.96069 D9 -1.54921 0.00002 0.00000 -0.00001 -0.00001 -1.54923 D10 -3.10387 -0.00001 0.00000 -0.00045 -0.00045 -3.10432 D11 -0.21800 -0.00001 0.00000 0.00102 0.00102 -0.21698 D12 1.55587 0.00002 0.00000 0.00042 0.00042 1.55630 D13 -1.75924 0.00001 0.00000 0.00041 0.00041 -1.75884 D14 0.33272 0.00000 0.00000 0.00041 0.00041 0.33313 D15 2.44695 0.00001 0.00000 0.00041 0.00041 2.44736 D16 1.13135 0.00001 0.00000 0.00186 0.00186 1.13320 D17 -3.05987 0.00001 0.00000 0.00186 0.00186 -3.05801 D18 -0.94565 0.00001 0.00000 0.00186 0.00186 -0.94378 D19 2.79768 -0.00000 0.00000 0.00105 0.00105 2.79873 D20 -1.39354 -0.00000 0.00000 0.00105 0.00105 -1.39249 D21 0.72068 -0.00000 0.00000 0.00106 0.00106 0.72174 D22 1.05045 0.00001 0.00000 -0.00038 -0.00038 1.05007 D23 -1.03558 0.00001 0.00000 -0.00006 -0.00006 -1.03564 D24 -1.01170 -0.00000 0.00000 -0.00045 -0.00045 -1.01214 D25 -3.09772 0.00000 0.00000 -0.00013 -0.00013 -3.09785 D26 -3.04472 -0.00001 0.00000 -0.00042 -0.00042 -3.04514 D27 1.15244 -0.00001 0.00000 -0.00010 -0.00010 1.15234 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000793 0.001200 YES Predicted change in Energy= 1.054159D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000406 -0.019120 0.004173 2 6 0 0.002480 -0.014487 1.496129 3 6 0 1.106770 0.070435 2.284534 4 1 0 2.072275 0.211818 1.800099 5 6 0 1.075906 0.296147 3.770088 6 1 0 1.292426 1.349733 3.991479 7 1 0 0.096896 0.054462 4.195618 8 1 0 1.833987 -0.314519 4.269720 9 1 0 -0.967042 -0.120332 1.983734 10 1 0 -0.707500 0.726326 -0.382031 11 1 0 0.990428 0.193965 -0.409308 12 1 0 -0.326756 -0.995060 -0.386492 13 6 0 1.393846 -2.201038 2.314065 14 17 0 1.638645 -2.831551 0.656375 15 17 0 -0.059517 -3.010387 3.005626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491964 0.000000 3 C 2.536160 1.359503 0.000000 4 H 2.751604 2.104201 1.089434 0.000000 5 C 3.929148 2.533698 1.502921 2.209235 0.000000 6 H 4.409272 3.122792 2.141199 2.589433 1.098153 7 H 4.193200 2.702019 2.161560 3.108922 1.094508 8 H 4.652329 3.337251 2.148953 2.536305 1.094181 9 H 2.205642 1.090383 2.104179 3.062922 2.745569 10 H 1.098168 2.140177 3.291251 3.571212 4.539348 11 H 1.093854 2.156429 2.699181 2.460120 4.181519 12 H 1.100960 2.148064 3.213200 3.463103 4.572945 13 C 3.469588 2.717705 2.289732 2.558574 2.908096 14 Cl 3.319482 3.364234 3.369765 3.279975 4.449087 15 Cl 4.237922 3.355270 3.372189 4.047275 3.578652 6 7 8 9 10 6 H 0.000000 7 H 1.774456 0.000000 8 H 1.772129 1.777392 0.000000 9 H 3.361150 2.460680 3.620664 0.000000 10 H 4.849322 4.696096 5.401972 2.526070 0.000000 11 H 4.560036 4.692889 4.781574 3.107591 1.779638 12 H 5.223642 4.719820 5.178055 2.606354 1.762996 13 C 3.928356 3.210856 2.752683 3.164214 4.500449 14 Cl 5.359657 4.819989 4.407933 3.987756 4.386476 15 Cl 4.670150 3.291480 3.528597 3.196918 5.085186 11 12 13 14 15 11 H 0.000000 12 H 1.774620 0.000000 13 C 3.649047 3.421675 0.000000 14 Cl 3.272554 2.884973 1.790365 0.000000 15 Cl 4.799169 3.954670 1.801545 2.904258 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312770 1.987898 0.830501 2 6 0 1.507207 0.520621 0.642750 3 6 0 1.580877 -0.119962 -0.554111 4 1 0 1.562001 0.484279 -1.460424 5 6 0 1.995954 -1.554027 -0.727135 6 1 0 3.042142 -1.601865 -1.057502 7 1 0 1.909702 -2.115694 0.208300 8 1 0 1.381105 -2.045424 -1.487215 9 1 0 1.561959 -0.082270 1.549645 10 1 0 2.070045 2.391940 1.515526 11 1 0 1.371232 2.534983 -0.114907 12 1 0 0.332716 2.200682 1.284736 13 6 0 -0.685560 -0.431272 -0.650152 14 17 0 -1.543439 1.140085 -0.633140 15 17 0 -1.250585 -1.386331 0.769064 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6940783 1.3736860 0.9757262 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.1951680322 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000019 0.000013 0.000105 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.61288512 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000000658 -0.000000500 0.000000128 2 6 -0.000005233 -0.000011043 0.000001213 3 6 0.000003912 0.000028000 -0.000002060 4 1 0.000002668 -0.000031678 0.000001974 5 6 -0.000004652 0.000002517 -0.000002979 6 1 -0.000001463 0.000000728 0.000001356 7 1 -0.000001028 0.000000182 -0.000000164 8 1 0.000000533 0.000002023 0.000000394 9 1 0.000000022 0.000002838 0.000001282 10 1 0.000001560 0.000002948 0.000000100 11 1 -0.000000276 -0.000002050 0.000000064 12 1 -0.000001648 0.000001986 -0.000000656 13 6 -0.000014125 -0.000000365 0.000016234 14 17 0.000002896 0.000001715 -0.000011395 15 17 0.000016176 0.000002700 -0.000005490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031678 RMS 0.000008100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021493 RMS 0.000006795 Search for a saddle point. Step number 21 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 11 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00702 0.00084 0.00203 0.00334 0.01650 Eigenvalues --- 0.02465 0.04052 0.05448 0.05694 0.05894 Eigenvalues --- 0.07119 0.07403 0.09278 0.09730 0.14665 Eigenvalues --- 0.15816 0.15981 0.15996 0.15999 0.16004 Eigenvalues --- 0.16030 0.16054 0.17774 0.22330 0.24667 Eigenvalues --- 0.26013 0.26697 0.27965 0.31615 0.33404 Eigenvalues --- 0.33494 0.33922 0.33927 0.34297 0.34382 Eigenvalues --- 0.34412 0.34743 0.34856 0.53397 Eigenvectors required to have negative eigenvalues: R9 D13 D14 D15 D8 1 0.86843 -0.18876 -0.18281 -0.18008 0.15350 D11 D19 D20 D21 A14 1 0.15280 -0.12684 -0.12089 -0.11816 -0.09540 RFO step: Lambda0=7.389162155D-11 Lambda=-6.12333035D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091214 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81940 -0.00000 0.00000 0.00002 0.00002 2.81942 R2 2.07524 0.00000 0.00000 0.00002 0.00002 2.07526 R3 2.06708 -0.00000 0.00000 -0.00000 -0.00000 2.06708 R4 2.08051 -0.00000 0.00000 -0.00003 -0.00003 2.08048 R5 2.56909 0.00000 0.00000 -0.00003 -0.00003 2.56906 R6 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R7 2.05873 -0.00000 0.00000 -0.00001 -0.00001 2.05872 R8 2.84011 -0.00000 0.00000 -0.00001 -0.00001 2.84010 R9 4.32697 -0.00000 0.00000 0.00111 0.00111 4.32807 R10 2.07521 0.00000 0.00000 0.00001 0.00001 2.07522 R11 2.06832 0.00000 0.00000 0.00000 0.00000 2.06832 R12 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 R13 3.38330 0.00001 0.00000 0.00001 0.00001 3.38331 R14 3.40443 -0.00002 0.00000 -0.00017 -0.00017 3.40426 A1 1.92887 -0.00000 0.00000 -0.00004 -0.00004 1.92883 A2 1.95642 0.00000 0.00000 -0.00003 -0.00003 1.95639 A3 1.93693 0.00000 0.00000 0.00007 0.00007 1.93700 A4 1.89469 -0.00000 0.00000 -0.00006 -0.00006 1.89464 A5 1.86020 0.00000 0.00000 0.00001 0.00001 1.86021 A6 1.88336 -0.00000 0.00000 0.00004 0.00004 1.88341 A7 2.19105 0.00000 0.00000 -0.00001 -0.00001 2.19104 A8 2.03269 -0.00000 0.00000 0.00001 0.00001 2.03270 A9 2.05892 -0.00000 0.00000 0.00001 0.00001 2.05893 A10 2.06021 0.00001 0.00000 0.00008 0.00008 2.06029 A11 2.17235 -0.00001 0.00000 -0.00002 -0.00002 2.17233 A12 1.61817 0.00000 0.00000 -0.00019 -0.00019 1.61798 A13 2.02443 0.00001 0.00000 0.00008 0.00008 2.02452 A14 1.59416 -0.00002 0.00000 -0.00040 -0.00040 1.59376 A15 1.71006 0.00001 0.00000 -0.00003 -0.00003 1.71003 A16 1.91698 0.00000 0.00000 0.00005 0.00005 1.91703 A17 1.94927 -0.00000 0.00000 -0.00002 -0.00002 1.94924 A18 1.93190 0.00000 0.00000 0.00002 0.00002 1.93191 A19 1.88582 -0.00000 0.00000 -0.00003 -0.00003 1.88578 A20 1.88262 -0.00000 0.00000 0.00001 0.00001 1.88262 A21 1.89542 0.00000 0.00000 -0.00002 -0.00002 1.89540 A22 1.93324 -0.00002 0.00000 -0.00006 -0.00006 1.93319 A23 1.92781 0.00002 0.00000 0.00002 0.00002 1.92783 A24 1.88338 0.00000 0.00000 0.00004 0.00004 1.88342 D1 -2.25457 0.00000 0.00000 0.00178 0.00178 -2.25279 D2 0.92261 0.00000 0.00000 0.00140 0.00140 0.92401 D3 -0.13850 0.00000 0.00000 0.00167 0.00167 -0.13683 D4 3.03868 -0.00000 0.00000 0.00128 0.00128 3.03997 D5 1.96874 0.00000 0.00000 0.00175 0.00175 1.97049 D6 -1.13726 0.00000 0.00000 0.00137 0.00137 -1.13589 D7 0.07334 -0.00001 0.00000 -0.00068 -0.00068 0.07267 D8 2.96069 -0.00000 0.00000 0.00004 0.00004 2.96073 D9 -1.54923 0.00001 0.00000 -0.00013 -0.00013 -1.54935 D10 -3.10432 -0.00001 0.00000 -0.00029 -0.00029 -3.10461 D11 -0.21698 -0.00000 0.00000 0.00043 0.00043 -0.21655 D12 1.55630 0.00001 0.00000 0.00026 0.00026 1.55655 D13 -1.75884 0.00000 0.00000 0.00130 0.00130 -1.75753 D14 0.33313 0.00000 0.00000 0.00128 0.00128 0.33441 D15 2.44736 0.00000 0.00000 0.00125 0.00125 2.44862 D16 1.13320 0.00001 0.00000 0.00201 0.00201 1.13522 D17 -3.05801 0.00001 0.00000 0.00199 0.00199 -3.05603 D18 -0.94378 0.00001 0.00000 0.00196 0.00196 -0.94182 D19 2.79873 -0.00001 0.00000 0.00156 0.00156 2.80029 D20 -1.39249 -0.00001 0.00000 0.00154 0.00154 -1.39095 D21 0.72174 -0.00001 0.00000 0.00151 0.00151 0.72325 D22 1.05007 0.00001 0.00000 0.00005 0.00005 1.05011 D23 -1.03564 0.00000 0.00000 0.00001 0.00001 -1.03563 D24 -1.01214 0.00000 0.00000 -0.00000 -0.00000 -1.01215 D25 -3.09785 -0.00000 0.00000 -0.00003 -0.00003 -3.09788 D26 -3.04514 -0.00000 0.00000 -0.00001 -0.00001 -3.04515 D27 1.15234 -0.00001 0.00000 -0.00005 -0.00005 1.15229 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003057 0.001800 NO RMS Displacement 0.000912 0.001200 YES Predicted change in Energy=-3.057976D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000414 -0.019119 0.004184 2 6 0 0.002498 -0.014494 1.496150 3 6 0 1.106771 0.070655 2.284527 4 1 0 2.072350 0.211596 1.800124 5 6 0 1.075857 0.296300 3.770085 6 1 0 1.290809 1.350207 3.991501 7 1 0 0.097284 0.053132 4.195778 8 1 0 1.834929 -0.313244 4.269578 9 1 0 -0.967034 -0.120174 1.983772 10 1 0 -0.706336 0.727460 -0.381980 11 1 0 0.990754 0.192528 -0.409269 12 1 0 -0.328239 -0.994513 -0.386550 13 6 0 1.393883 -2.201405 2.314040 14 17 0 1.638709 -2.831805 0.656305 15 17 0 -0.059398 -3.010732 3.005563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491974 0.000000 3 C 2.536148 1.359487 0.000000 4 H 2.751644 2.104234 1.089428 0.000000 5 C 3.929131 2.533668 1.502916 2.209281 0.000000 6 H 4.408953 3.122328 2.141235 2.590246 1.098157 7 H 4.193336 2.702138 2.161540 3.108884 1.094509 8 H 4.652476 3.337507 2.148958 2.535750 1.094179 9 H 2.205660 1.090384 2.104171 3.062949 2.745500 10 H 1.098180 2.140167 3.290746 3.570544 4.538916 11 H 1.093852 2.156416 2.699046 2.460006 4.181509 12 H 1.100945 2.148112 3.213796 3.463967 4.573325 13 C 3.469807 2.717991 2.290319 2.558711 2.908563 14 Cl 3.319710 3.364486 3.370214 3.280039 4.449435 15 Cl 4.238113 3.355533 3.372653 4.047324 3.579072 6 7 8 9 10 6 H 0.000000 7 H 1.774440 0.000000 8 H 1.772135 1.777382 0.000000 9 H 3.360186 2.460849 3.621212 0.000000 10 H 4.848066 4.696424 5.401674 2.526506 0.000000 11 H 4.560377 4.692993 4.781218 3.107631 1.779610 12 H 5.223635 4.719785 5.179088 2.605947 1.763000 13 C 3.929179 3.210147 2.753870 3.164574 4.500855 14 Cl 5.360392 4.819412 4.408786 3.988109 4.386985 15 Cl 4.670431 3.290657 3.530248 3.197372 5.086066 11 12 13 14 15 11 H 0.000000 12 H 1.774634 0.000000 13 C 3.648265 3.422789 0.000000 14 Cl 3.271373 2.886533 1.790372 0.000000 15 Cl 4.798414 3.955231 1.801456 2.904238 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312964 1.987846 0.830499 2 6 0 1.507360 0.520555 0.642736 3 6 0 1.581223 -0.119974 -0.554123 4 1 0 1.561909 0.484182 -1.460476 5 6 0 1.996207 -1.554067 -0.727097 6 1 0 3.042866 -1.602083 -1.055957 7 1 0 1.908469 -2.116049 0.208012 8 1 0 1.382328 -2.045049 -1.488226 9 1 0 1.562276 -0.082333 1.549626 10 1 0 2.071264 2.392120 1.514271 11 1 0 1.369978 2.534737 -0.115107 12 1 0 0.333599 2.200628 1.286184 13 6 0 -0.685806 -0.431296 -0.650119 14 17 0 -1.543549 1.140143 -0.633128 15 17 0 -1.250826 -1.386292 0.769028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6941054 1.3734043 0.9755779 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.1779206897 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000003 0.000004 0.000017 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.61288514 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000002795 -0.000005829 -0.000001800 2 6 0.000013097 0.000005530 0.000009342 3 6 -0.000016570 0.000008138 -0.000009329 4 1 -0.000000706 -0.000010044 -0.000000861 5 6 -0.000000931 -0.000002475 -0.000004922 6 1 0.000004245 -0.000000187 -0.000000551 7 1 -0.000002066 0.000004296 -0.000000361 8 1 -0.000002939 -0.000002097 0.000000660 9 1 -0.000001077 0.000002653 0.000000511 10 1 -0.000000668 -0.000000422 -0.000000251 11 1 -0.000000479 0.000001028 0.000000169 12 1 -0.000000207 0.000001203 0.000000746 13 6 0.000002390 -0.000001737 0.000020217 14 17 -0.000002451 0.000002877 -0.000008126 15 17 0.000005567 -0.000002933 -0.000005445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020217 RMS 0.000005830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023119 RMS 0.000005356 Search for a saddle point. Step number 22 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 6 7 11 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00808 0.00204 0.00209 0.00336 0.01610 Eigenvalues --- 0.02451 0.04037 0.05086 0.05692 0.05892 Eigenvalues --- 0.07118 0.07403 0.09262 0.09719 0.14501 Eigenvalues --- 0.15794 0.15981 0.15995 0.15998 0.16004 Eigenvalues --- 0.16029 0.16054 0.17651 0.22281 0.24561 Eigenvalues --- 0.25977 0.26654 0.27910 0.31612 0.33402 Eigenvalues --- 0.33493 0.33922 0.33927 0.34297 0.34382 Eigenvalues --- 0.34412 0.34742 0.34854 0.53388 Eigenvectors required to have negative eigenvalues: R9 D8 D11 D13 D14 1 0.89931 0.15988 0.15592 -0.14747 -0.14082 D15 A14 A15 D19 D18 1 -0.13946 -0.08469 -0.07921 -0.07397 0.06870 RFO step: Lambda0=6.720155231D-09 Lambda=-3.21717586D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041646 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81942 0.00000 0.00000 -0.00001 -0.00001 2.81941 R2 2.07526 0.00000 0.00000 -0.00001 -0.00001 2.07525 R3 2.06708 -0.00000 0.00000 -0.00000 -0.00000 2.06708 R4 2.08048 -0.00000 0.00000 0.00001 0.00001 2.08050 R5 2.56906 -0.00002 0.00000 0.00002 0.00002 2.56908 R6 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R7 2.05872 -0.00000 0.00000 -0.00000 -0.00000 2.05872 R8 2.84010 -0.00000 0.00000 0.00001 0.00001 2.84011 R9 4.32807 0.00000 0.00000 -0.00099 -0.00099 4.32709 R10 2.07522 0.00000 0.00000 -0.00000 -0.00000 2.07521 R11 2.06832 0.00000 0.00000 0.00000 0.00000 2.06833 R12 2.06770 -0.00000 0.00000 -0.00000 -0.00000 2.06770 R13 3.38331 0.00001 0.00000 0.00005 0.00005 3.38336 R14 3.40426 -0.00001 0.00000 0.00004 0.00004 3.40430 A1 1.92883 -0.00000 0.00000 0.00001 0.00001 1.92883 A2 1.95639 0.00000 0.00000 0.00002 0.00002 1.95641 A3 1.93700 -0.00000 0.00000 -0.00003 -0.00003 1.93697 A4 1.89464 -0.00000 0.00000 0.00002 0.00002 1.89466 A5 1.86021 -0.00000 0.00000 -0.00001 -0.00001 1.86020 A6 1.88341 0.00000 0.00000 -0.00001 -0.00001 1.88340 A7 2.19104 0.00000 0.00000 0.00001 0.00001 2.19105 A8 2.03270 -0.00000 0.00000 -0.00001 -0.00001 2.03270 A9 2.05893 -0.00000 0.00000 -0.00001 -0.00001 2.05892 A10 2.06029 0.00000 0.00000 -0.00003 -0.00003 2.06026 A11 2.17233 -0.00000 0.00000 -0.00003 -0.00003 2.17230 A12 1.61798 0.00001 0.00000 0.00025 0.00025 1.61823 A13 2.02452 0.00000 0.00000 -0.00002 -0.00002 2.02450 A14 1.59376 -0.00001 0.00000 -0.00004 -0.00004 1.59372 A15 1.71003 0.00000 0.00000 0.00010 0.00010 1.71012 A16 1.91703 -0.00000 0.00000 -0.00002 -0.00002 1.91701 A17 1.94924 0.00000 0.00000 0.00000 0.00000 1.94925 A18 1.93191 0.00000 0.00000 -0.00000 -0.00000 1.93191 A19 1.88578 0.00000 0.00000 0.00001 0.00001 1.88579 A20 1.88262 -0.00000 0.00000 0.00001 0.00001 1.88263 A21 1.89540 -0.00000 0.00000 0.00001 0.00001 1.89541 A22 1.93319 -0.00002 0.00000 -0.00012 -0.00012 1.93307 A23 1.92783 0.00002 0.00000 0.00014 0.00014 1.92797 A24 1.88342 -0.00000 0.00000 -0.00003 -0.00003 1.88340 D1 -2.25279 -0.00000 0.00000 -0.00086 -0.00086 -2.25365 D2 0.92401 -0.00000 0.00000 -0.00064 -0.00064 0.92337 D3 -0.13683 -0.00000 0.00000 -0.00081 -0.00081 -0.13764 D4 3.03997 -0.00000 0.00000 -0.00060 -0.00060 3.03937 D5 1.97049 -0.00000 0.00000 -0.00083 -0.00083 1.96966 D6 -1.13589 0.00000 0.00000 -0.00062 -0.00062 -1.13651 D7 0.07267 -0.00000 0.00000 0.00032 0.00032 0.07299 D8 2.96073 0.00000 0.00000 -0.00006 -0.00006 2.96067 D9 -1.54935 0.00001 0.00000 0.00023 0.00023 -1.54912 D10 -3.10461 -0.00000 0.00000 0.00011 0.00011 -3.10450 D11 -0.21655 -0.00000 0.00000 -0.00027 -0.00027 -0.21682 D12 1.55655 0.00001 0.00000 0.00002 0.00002 1.55657 D13 -1.75753 -0.00000 0.00000 -0.00033 -0.00033 -1.75786 D14 0.33441 -0.00000 0.00000 -0.00034 -0.00034 0.33407 D15 2.44862 0.00000 0.00000 -0.00033 -0.00033 2.44829 D16 1.13522 0.00000 0.00000 -0.00071 -0.00071 1.13451 D17 -3.05603 0.00000 0.00000 -0.00071 -0.00071 -3.05674 D18 -0.94182 0.00000 0.00000 -0.00070 -0.00070 -0.94253 D19 2.80029 -0.00001 0.00000 -0.00071 -0.00071 2.79958 D20 -1.39095 -0.00001 0.00000 -0.00071 -0.00071 -1.39167 D21 0.72325 -0.00001 0.00000 -0.00070 -0.00070 0.72255 D22 1.05011 -0.00000 0.00000 0.00024 0.00024 1.05035 D23 -1.03563 0.00000 0.00000 0.00026 0.00026 -1.03537 D24 -1.01215 -0.00000 0.00000 0.00026 0.00026 -1.01188 D25 -3.09788 0.00000 0.00000 0.00028 0.00028 -3.09760 D26 -3.04515 -0.00000 0.00000 0.00028 0.00028 -3.04488 D27 1.15229 0.00000 0.00000 0.00030 0.00030 1.15259 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001387 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.272578D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.492 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3595 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0894 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5029 -DE/DX = 0.0 ! ! R9 R(3,13) 2.2903 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0942 -DE/DX = 0.0 ! ! R13 R(13,14) 1.7904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.8015 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.5136 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.0931 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.9817 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.5548 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.5821 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.9113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5373 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.4654 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.968 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0462 -DE/DX = 0.0 ! ! A11 A(2,3,5) 124.4652 -DE/DX = 0.0 ! ! A12 A(2,3,13) 92.7033 -DE/DX = 0.0 ! ! A13 A(4,3,5) 115.9962 -DE/DX = 0.0 ! ! A14 A(4,3,13) 91.3158 -DE/DX = 0.0 ! ! A15 A(5,3,13) 97.9774 -DE/DX = 0.0 ! ! A16 A(3,5,6) 109.8378 -DE/DX = 0.0 ! ! A17 A(3,5,7) 111.6834 -DE/DX = 0.0 ! ! A18 A(3,5,8) 110.6905 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.0475 -DE/DX = 0.0 ! ! A20 A(6,5,8) 107.8664 -DE/DX = 0.0 ! ! A21 A(7,5,8) 108.5986 -DE/DX = 0.0 ! ! A22 A(3,13,14) 110.7634 -DE/DX = 0.0 ! ! A23 A(3,13,15) 110.4566 -DE/DX = 0.0 ! ! A24 A(14,13,15) 107.9122 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -129.0753 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 52.9419 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -7.8398 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 174.1773 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 112.9009 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -65.0819 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 4.1634 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 169.6374 -DE/DX = 0.0 ! ! D9 D(1,2,3,13) -88.7714 -DE/DX = 0.0 ! ! D10 D(9,2,3,4) -177.8811 -DE/DX = 0.0 ! ! D11 D(9,2,3,5) -12.4071 -DE/DX = 0.0 ! ! D12 D(9,2,3,13) 89.184 -DE/DX = 0.0 ! ! D13 D(2,3,5,6) -100.6991 -DE/DX = 0.0 ! ! D14 D(2,3,5,7) 19.1603 -DE/DX = 0.0 ! ! D15 D(2,3,5,8) 140.2953 -DE/DX = 0.0 ! ! D16 D(4,3,5,6) 65.0431 -DE/DX = 0.0 ! ! D17 D(4,3,5,7) -175.0974 -DE/DX = 0.0 ! ! D18 D(4,3,5,8) -53.9624 -DE/DX = 0.0 ! ! D19 D(13,3,5,6) 160.4447 -DE/DX = 0.0 ! ! D20 D(13,3,5,7) -79.6958 -DE/DX = 0.0 ! ! D21 D(13,3,5,8) 41.4392 -DE/DX = 0.0 ! ! D22 D(2,3,13,14) 60.1671 -DE/DX = 0.0 ! ! D23 D(2,3,13,15) -59.337 -DE/DX = 0.0 ! ! D24 D(4,3,13,14) -57.9917 -DE/DX = 0.0 ! ! D25 D(4,3,13,15) -177.4957 -DE/DX = 0.0 ! ! D26 D(5,3,13,14) -174.4745 -DE/DX = 0.0 ! ! D27 D(5,3,13,15) 66.0214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000414 -0.019119 0.004184 2 6 0 0.002498 -0.014494 1.496150 3 6 0 1.106771 0.070655 2.284527 4 1 0 2.072350 0.211596 1.800124 5 6 0 1.075857 0.296300 3.770085 6 1 0 1.290809 1.350207 3.991501 7 1 0 0.097284 0.053132 4.195778 8 1 0 1.834929 -0.313244 4.269578 9 1 0 -0.967034 -0.120174 1.983772 10 1 0 -0.706336 0.727460 -0.381980 11 1 0 0.990754 0.192528 -0.409269 12 1 0 -0.328239 -0.994513 -0.386550 13 6 0 1.393883 -2.201405 2.314040 14 17 0 1.638709 -2.831805 0.656305 15 17 0 -0.059398 -3.010732 3.005563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491974 0.000000 3 C 2.536148 1.359487 0.000000 4 H 2.751644 2.104234 1.089428 0.000000 5 C 3.929131 2.533668 1.502916 2.209281 0.000000 6 H 4.408953 3.122328 2.141235 2.590246 1.098157 7 H 4.193336 2.702138 2.161540 3.108884 1.094509 8 H 4.652476 3.337507 2.148958 2.535750 1.094179 9 H 2.205660 1.090384 2.104171 3.062949 2.745500 10 H 1.098180 2.140167 3.290746 3.570544 4.538916 11 H 1.093852 2.156416 2.699046 2.460006 4.181509 12 H 1.100945 2.148112 3.213796 3.463967 4.573325 13 C 3.469807 2.717991 2.290319 2.558711 2.908563 14 Cl 3.319710 3.364486 3.370214 3.280039 4.449435 15 Cl 4.238113 3.355533 3.372653 4.047324 3.579072 6 7 8 9 10 6 H 0.000000 7 H 1.774440 0.000000 8 H 1.772135 1.777382 0.000000 9 H 3.360186 2.460849 3.621212 0.000000 10 H 4.848066 4.696424 5.401674 2.526506 0.000000 11 H 4.560377 4.692993 4.781218 3.107631 1.779610 12 H 5.223635 4.719785 5.179088 2.605947 1.763000 13 C 3.929179 3.210147 2.753870 3.164574 4.500855 14 Cl 5.360392 4.819412 4.408786 3.988109 4.386985 15 Cl 4.670431 3.290657 3.530248 3.197372 5.086066 11 12 13 14 15 11 H 0.000000 12 H 1.774634 0.000000 13 C 3.648265 3.422789 0.000000 14 Cl 3.271373 2.886533 1.790372 0.000000 15 Cl 4.798414 3.955231 1.801456 2.904238 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312964 1.987846 0.830499 2 6 0 1.507360 0.520555 0.642736 3 6 0 1.581223 -0.119974 -0.554123 4 1 0 1.561909 0.484182 -1.460476 5 6 0 1.996207 -1.554067 -0.727097 6 1 0 3.042866 -1.602083 -1.055957 7 1 0 1.908469 -2.116049 0.208012 8 1 0 1.382328 -2.045049 -1.488226 9 1 0 1.562276 -0.082333 1.549626 10 1 0 2.071264 2.392120 1.514271 11 1 0 1.369978 2.534737 -0.115107 12 1 0 0.333599 2.200628 1.286184 13 6 0 -0.685806 -0.431296 -0.650119 14 17 0 -1.543549 1.140143 -0.633128 15 17 0 -1.250826 -1.386292 0.769028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6941054 1.3734043 0.9755779 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55685-101.55219 -10.31690 -10.21906 -10.21542 Alpha occ. eigenvalues -- -10.19591 -10.18879 -9.47395 -9.46929 -7.23668 Alpha occ. eigenvalues -- -7.23217 -7.22957 -7.22753 -7.22471 -7.22292 Alpha occ. eigenvalues -- -0.88976 -0.82143 -0.81819 -0.74365 -0.65903 Alpha occ. eigenvalues -- -0.58451 -0.56566 -0.45985 -0.45872 -0.44065 Alpha occ. eigenvalues -- -0.43052 -0.41865 -0.38835 -0.37685 -0.37552 Alpha occ. eigenvalues -- -0.37271 -0.35904 -0.32344 -0.30442 -0.28407 Alpha occ. eigenvalues -- -0.22649 Alpha virt. eigenvalues -- -0.09158 -0.00743 0.02853 0.05152 0.10824 Alpha virt. eigenvalues -- 0.10855 0.11861 0.15461 0.16483 0.16751 Alpha virt. eigenvalues -- 0.17507 0.17963 0.22597 0.28565 0.32939 Alpha virt. eigenvalues -- 0.38167 0.39228 0.41068 0.42060 0.43013 Alpha virt. eigenvalues -- 0.44546 0.47373 0.49079 0.50004 0.51554 Alpha virt. eigenvalues -- 0.53349 0.56294 0.59286 0.59736 0.63653 Alpha virt. eigenvalues -- 0.65521 0.69068 0.70901 0.72931 0.73524 Alpha virt. eigenvalues -- 0.75892 0.78329 0.79582 0.82498 0.84307 Alpha virt. eigenvalues -- 0.85496 0.86402 0.86871 0.87676 0.88385 Alpha virt. eigenvalues -- 0.88481 0.89835 0.90334 0.91224 0.91981 Alpha virt. eigenvalues -- 0.96587 0.97476 0.99795 1.01494 1.06009 Alpha virt. eigenvalues -- 1.07403 1.15890 1.19196 1.25855 1.35600 Alpha virt. eigenvalues -- 1.38978 1.45856 1.52742 1.62232 1.73053 Alpha virt. eigenvalues -- 1.76667 1.77631 1.81737 1.85882 1.90930 Alpha virt. eigenvalues -- 1.93422 1.96518 2.01719 2.06997 2.10358 Alpha virt. eigenvalues -- 2.16942 2.20987 2.25459 2.28544 2.28909 Alpha virt. eigenvalues -- 2.34909 2.38957 2.46071 2.63586 2.78879 Alpha virt. eigenvalues -- 2.89129 3.97605 4.15907 4.20323 4.27663 Alpha virt. eigenvalues -- 4.30549 4.39880 4.47403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103097 0.378740 -0.036038 -0.009619 0.005418 -0.000166 2 C 0.378740 4.896156 0.626188 -0.048912 -0.037416 -0.002155 3 C -0.036038 0.626188 4.865063 0.373028 0.372433 -0.030095 4 H -0.009619 -0.048912 0.373028 0.567605 -0.046467 -0.001040 5 C 0.005418 -0.037416 0.372433 -0.046467 5.102308 0.366248 6 H -0.000166 -0.002155 -0.030095 -0.001040 0.366248 0.562915 7 H 0.000096 -0.005252 -0.035591 0.004276 0.376760 -0.027824 8 H -0.000147 0.001876 -0.028506 -0.001472 0.361071 -0.029640 9 H -0.052066 0.367231 -0.044801 0.006121 -0.009472 0.000137 10 H 0.364790 -0.028124 0.001535 0.000053 -0.000173 0.000019 11 H 0.378242 -0.036144 -0.005156 0.006229 0.000081 0.000004 12 H 0.359577 -0.032197 -0.001706 0.000183 -0.000114 -0.000005 13 C -0.002569 0.005056 0.053566 -0.010043 -0.023710 0.001521 14 Cl -0.002318 -0.007748 -0.012860 0.001329 0.001260 -0.000045 15 Cl 0.000093 -0.004712 -0.015687 0.000869 0.001620 -0.000052 7 8 9 10 11 12 1 C 0.000096 -0.000147 -0.052066 0.364790 0.378242 0.359577 2 C -0.005252 0.001876 0.367231 -0.028124 -0.036144 -0.032197 3 C -0.035591 -0.028506 -0.044801 0.001535 -0.005156 -0.001706 4 H 0.004276 -0.001472 0.006121 0.000053 0.006229 0.000183 5 C 0.376760 0.361071 -0.009472 -0.000173 0.000081 -0.000114 6 H -0.027824 -0.029640 0.000137 0.000019 0.000004 -0.000005 7 H 0.544031 -0.025912 0.006178 -0.000003 0.000013 0.000003 8 H -0.025912 0.537274 0.000157 -0.000002 -0.000004 0.000014 9 H 0.006178 0.000157 0.573787 -0.002196 0.004367 0.000228 10 H -0.000003 -0.000002 -0.002196 0.557609 -0.027555 -0.032121 11 H 0.000013 -0.000004 0.004367 -0.027555 0.541265 -0.027546 12 H 0.000003 0.000014 0.000228 -0.032121 -0.027546 0.548797 13 C -0.001307 0.008309 -0.001707 0.000241 -0.000204 -0.001876 14 Cl 0.000022 -0.000174 0.000073 0.000244 0.000095 0.006786 15 Cl 0.002426 -0.001572 0.001968 -0.000052 0.000024 0.000838 13 14 15 1 C -0.002569 -0.002318 0.000093 2 C 0.005056 -0.007748 -0.004712 3 C 0.053566 -0.012860 -0.015687 4 H -0.010043 0.001329 0.000869 5 C -0.023710 0.001260 0.001620 6 H 0.001521 -0.000045 -0.000052 7 H -0.001307 0.000022 0.002426 8 H 0.008309 -0.000174 -0.001572 9 H -0.001707 0.000073 0.001968 10 H 0.000241 0.000244 -0.000052 11 H -0.000204 0.000095 0.000024 12 H -0.001876 0.006786 0.000838 13 C 5.953247 0.100353 0.100915 14 Cl 0.100353 16.989188 -0.070999 15 Cl 0.100915 -0.070999 17.006385 Mulliken charges: 1 1 C -0.487130 2 C -0.072590 3 C -0.081375 4 H 0.157859 5 C -0.469849 6 H 0.160180 7 H 0.162085 8 H 0.178727 9 H 0.149994 10 H 0.165734 11 H 0.166289 12 H 0.179137 13 C -0.181794 14 Cl -0.005206 15 Cl -0.022063 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024031 2 C 0.077404 3 C 0.076484 5 C 0.031143 13 C -0.181794 14 Cl -0.005206 15 Cl -0.022063 Electronic spatial extent (au): = 1289.2506 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4878 Y= 0.7954 Z= 0.5806 Tot= 2.6756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2740 YY= -55.9867 ZZ= -56.2730 XY= -0.2093 XZ= -0.2020 YZ= 0.8271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0961 YY= 0.1912 ZZ= -0.0951 XY= -0.2093 XZ= -0.2020 YZ= 0.8271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1907 YYY= 5.0548 ZZZ= 5.4685 XYY= 0.5330 XXY= -0.6726 XXZ= -0.5647 XZZ= 1.3122 YZZ= 0.5021 YYZ= 2.3494 XYZ= 1.2571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.1908 YYYY= -632.2761 ZZZZ= -258.1964 XXXY= -6.6307 XXXZ= -3.3152 YYYX= -1.8021 YYYZ= -8.7494 ZZZX= -2.6037 ZZZY= -9.2080 XXYY= -231.5799 XXZZ= -170.5947 YYZZ= -143.4335 XXYZ= 0.4940 YYXZ= -0.0088 ZZXY= 3.3787 N-N= 4.201779206897D+02 E-N=-3.479028061839D+03 KE= 1.110931871331D+03 B after Tr= -0.007977 -0.004671 0.018547 Rot= 0.999995 0.002544 -0.001362 -0.001360 Ang= 0.37 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,3,B4,2,A3,1,D2,0 H,5,B5,3,A4,2,D3,0 H,5,B6,3,A5,2,D4,0 H,5,B7,3,A6,2,D5,0 H,2,B8,3,A7,4,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 C,2,B12,3,A11,4,D10,0 Cl,13,B13,2,A12,3,D11,0 Cl,13,B14,14,A13,2,D12,0 Variables: B1=1.49197425 B2=1.35948709 B3=1.0894282 B4=1.5029157 B5=1.09815735 B6=1.09450936 B7=1.09417863 B8=1.09038407 B9=1.09818002 B10=1.09385203 B11=1.10094505 B12=2.71799082 B13=1.79037184 B14=1.80145572 A1=125.53730364 A2=118.04619629 A3=124.46521545 A4=109.83782006 A5=111.68339679 A6=110.69046788 A7=117.96801443 A8=110.51364276 A9=112.09310891 A10=110.98170996 A11=57.32151184 A12=94.28309764 A13=107.9121964 D1=4.16344847 D2=169.63741764 D3=-100.69914122 D4=19.16034528 D5=140.29533317 D6=-177.88110333 D7=-129.07528799 D8=-7.8398158 D9=112.90094185 D10=92.93489502 D11=-125.5694865 D12=95.2598459 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FTS\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\27-Nov-2020 \0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FREQ\\C5H8Cl2 trans 2-butene + CCl2 TS\\0,1\C,0.0004139886,-0.0191189 354,0.0041844735\C,0.0024982588,-0.0144940201,1.4961500999\C,1.1067705 246,0.0706548494,2.284526649\H,2.0723496789,0.2115963483,1.800123716\C ,1.0758566526,0.2963000753,3.770085188\H,1.2908087227,1.3502071142,3.9 915013842\H,0.0972836188,0.0531318033,4.1957784401\H,1.8349285663,-0.3 132440226,4.2695776274\H,-0.9670344002,-0.1201740926,1.983772463\H,-0. 7063357854,0.7274604624,-0.3819803974\H,0.9907543449,0.192527582,-0.40 92692617\H,-0.328239077,-0.9945129286,-0.3865503699\C,1.3938831845,-2. 2014046582,2.3140400457\Cl,1.6387089104,-2.8318050879,0.6563045441\Cl, -0.0593983602,-3.0107321316,3.0055633784\\Version=ES64L-G16RevC.01\Sta te=1-A\HF=-1115.6128851\RMSD=4.836e-09\RMSF=5.830e-06\Dipole=-0.288846 7,0.9898894,-0.2116569\Quadrupole=-0.2302569,-0.099195,0.3294518,0.043 6535,0.565823,0.1797471\PG=C01 [X(C5H8Cl2)]\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 46 minutes 37.1 seconds. Elapsed time: 0 days 0 hours 3 minutes 58.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 27 06:44:26 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" -------------------------------- C5H8Cl2 trans 2-butene + CCl2 TS -------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0004139886,-0.0191189354,0.0041844735 C,0,0.0024982588,-0.0144940201,1.4961500999 C,0,1.1067705246,0.0706548494,2.284526649 H,0,2.0723496789,0.2115963483,1.800123716 C,0,1.0758566526,0.2963000753,3.770085188 H,0,1.2908087227,1.3502071142,3.9915013842 H,0,0.0972836188,0.0531318033,4.1957784401 H,0,1.8349285663,-0.3132440226,4.2695776274 H,0,-0.9670344002,-0.1201740926,1.983772463 H,0,-0.7063357854,0.7274604624,-0.3819803974 H,0,0.9907543449,0.192527582,-0.4092692617 H,0,-0.328239077,-0.9945129286,-0.3865503699 C,0,1.3938831845,-2.2014046582,2.3140400457 Cl,0,1.6387089104,-2.8318050879,0.6563045441 Cl,0,-0.0593983602,-3.0107321316,3.0055633784 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.492 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0982 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.1009 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3595 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0894 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5029 calculate D2E/DX2 analytically ! ! R9 R(3,13) 2.2903 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0945 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0942 calculate D2E/DX2 analytically ! ! R13 R(13,14) 1.7904 calculate D2E/DX2 analytically ! ! R14 R(13,15) 1.8015 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 110.5136 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 112.0931 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.9817 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 108.5548 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 106.5821 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.9113 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.5373 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.4654 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 117.968 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.0462 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 124.4652 calculate D2E/DX2 analytically ! ! A12 A(2,3,13) 92.7033 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 115.9962 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 91.3158 calculate D2E/DX2 analytically ! ! A15 A(5,3,13) 97.9774 calculate D2E/DX2 analytically ! ! A16 A(3,5,6) 109.8378 calculate D2E/DX2 analytically ! ! A17 A(3,5,7) 111.6834 calculate D2E/DX2 analytically ! ! A18 A(3,5,8) 110.6905 calculate D2E/DX2 analytically ! ! A19 A(6,5,7) 108.0475 calculate D2E/DX2 analytically ! ! A20 A(6,5,8) 107.8664 calculate D2E/DX2 analytically ! ! A21 A(7,5,8) 108.5986 calculate D2E/DX2 analytically ! ! A22 A(3,13,14) 110.7634 calculate D2E/DX2 analytically ! ! A23 A(3,13,15) 110.4566 calculate D2E/DX2 analytically ! ! A24 A(14,13,15) 107.9122 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -129.0753 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 52.9419 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -7.8398 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 174.1773 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 112.9009 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -65.0819 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 4.1634 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 169.6374 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,13) -88.7714 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,4) -177.8811 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,5) -12.4071 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,13) 89.184 calculate D2E/DX2 analytically ! ! D13 D(2,3,5,6) -100.6991 calculate D2E/DX2 analytically ! ! D14 D(2,3,5,7) 19.1603 calculate D2E/DX2 analytically ! ! D15 D(2,3,5,8) 140.2953 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,6) 65.0431 calculate D2E/DX2 analytically ! ! D17 D(4,3,5,7) -175.0974 calculate D2E/DX2 analytically ! ! D18 D(4,3,5,8) -53.9624 calculate D2E/DX2 analytically ! ! D19 D(13,3,5,6) 160.4447 calculate D2E/DX2 analytically ! ! D20 D(13,3,5,7) -79.6958 calculate D2E/DX2 analytically ! ! D21 D(13,3,5,8) 41.4392 calculate D2E/DX2 analytically ! ! D22 D(2,3,13,14) 60.1671 calculate D2E/DX2 analytically ! ! D23 D(2,3,13,15) -59.337 calculate D2E/DX2 analytically ! ! D24 D(4,3,13,14) -57.9917 calculate D2E/DX2 analytically ! ! D25 D(4,3,13,15) -177.4957 calculate D2E/DX2 analytically ! ! D26 D(5,3,13,14) -174.4745 calculate D2E/DX2 analytically ! ! D27 D(5,3,13,15) 66.0214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000414 -0.019119 0.004184 2 6 0 0.002498 -0.014494 1.496150 3 6 0 1.106771 0.070655 2.284527 4 1 0 2.072350 0.211596 1.800124 5 6 0 1.075857 0.296300 3.770085 6 1 0 1.290809 1.350207 3.991501 7 1 0 0.097284 0.053132 4.195778 8 1 0 1.834929 -0.313244 4.269578 9 1 0 -0.967034 -0.120174 1.983772 10 1 0 -0.706336 0.727460 -0.381980 11 1 0 0.990754 0.192528 -0.409269 12 1 0 -0.328239 -0.994513 -0.386550 13 6 0 1.393883 -2.201405 2.314040 14 17 0 1.638709 -2.831805 0.656305 15 17 0 -0.059398 -3.010732 3.005563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491974 0.000000 3 C 2.536148 1.359487 0.000000 4 H 2.751644 2.104234 1.089428 0.000000 5 C 3.929131 2.533668 1.502916 2.209281 0.000000 6 H 4.408953 3.122328 2.141235 2.590246 1.098157 7 H 4.193336 2.702138 2.161540 3.108884 1.094509 8 H 4.652476 3.337507 2.148958 2.535750 1.094179 9 H 2.205660 1.090384 2.104171 3.062949 2.745500 10 H 1.098180 2.140167 3.290746 3.570544 4.538916 11 H 1.093852 2.156416 2.699046 2.460006 4.181509 12 H 1.100945 2.148112 3.213796 3.463967 4.573325 13 C 3.469807 2.717991 2.290319 2.558711 2.908563 14 Cl 3.319710 3.364486 3.370214 3.280039 4.449435 15 Cl 4.238113 3.355533 3.372653 4.047324 3.579072 6 7 8 9 10 6 H 0.000000 7 H 1.774440 0.000000 8 H 1.772135 1.777382 0.000000 9 H 3.360186 2.460849 3.621212 0.000000 10 H 4.848066 4.696424 5.401674 2.526506 0.000000 11 H 4.560377 4.692993 4.781218 3.107631 1.779610 12 H 5.223635 4.719785 5.179088 2.605947 1.763000 13 C 3.929179 3.210147 2.753870 3.164574 4.500855 14 Cl 5.360392 4.819412 4.408786 3.988109 4.386985 15 Cl 4.670431 3.290657 3.530248 3.197372 5.086066 11 12 13 14 15 11 H 0.000000 12 H 1.774634 0.000000 13 C 3.648265 3.422789 0.000000 14 Cl 3.271373 2.886533 1.790372 0.000000 15 Cl 4.798414 3.955231 1.801456 2.904238 0.000000 Stoichiometry C5H8Cl2 Framework group C1[X(C5H8Cl2)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312964 1.987846 0.830499 2 6 0 1.507360 0.520555 0.642736 3 6 0 1.581223 -0.119974 -0.554123 4 1 0 1.561909 0.484182 -1.460476 5 6 0 1.996207 -1.554067 -0.727097 6 1 0 3.042866 -1.602083 -1.055957 7 1 0 1.908469 -2.116049 0.208012 8 1 0 1.382328 -2.045049 -1.488226 9 1 0 1.562276 -0.082333 1.549626 10 1 0 2.071264 2.392120 1.514271 11 1 0 1.369978 2.534737 -0.115107 12 1 0 0.333599 2.200628 1.286184 13 6 0 -0.685806 -0.431296 -0.650119 14 17 0 -1.543549 1.140143 -0.633128 15 17 0 -1.250826 -1.386292 0.769028 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6941054 1.3734043 0.9755779 Standard basis: 6-31G(d) (6D, 7F) There are 129 symmetry adapted cartesian basis functions of A symmetry. There are 129 symmetry adapted basis functions of A symmetry. 129 basis functions, 276 primitive gaussians, 129 cartesian basis functions 36 alpha electrons 36 beta electrons nuclear repulsion energy 420.1779206897 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 3.75D-03 NBF= 129 NBsUse= 129 1.00D-06 EigRej= -1.00D+00 NBFU= 129 Initial guess from the checkpoint file: "/scratch/webmo-13362/550812/Gau-20814.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -1115.61288514 A.U. after 1 cycles NFock= 1 Conv=0.33D-08 -V/T= 2.0042 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 canonical form, NReq=46601604. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 6.97D-15 2.08D-09 XBig12= 1.61D+02 9.65D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 6.97D-15 2.08D-09 XBig12= 2.11D+01 8.88D-01. 45 vectors produced by pass 2 Test12= 6.97D-15 2.08D-09 XBig12= 2.85D-01 1.43D-01. 45 vectors produced by pass 3 Test12= 6.97D-15 2.08D-09 XBig12= 1.22D-03 7.93D-03. 45 vectors produced by pass 4 Test12= 6.97D-15 2.08D-09 XBig12= 1.81D-06 1.81D-04. 28 vectors produced by pass 5 Test12= 6.97D-15 2.08D-09 XBig12= 1.63D-09 5.03D-06. 3 vectors produced by pass 6 Test12= 6.97D-15 2.08D-09 XBig12= 1.29D-12 1.66D-07. 3 vectors produced by pass 7 Test12= 6.97D-15 2.08D-09 XBig12= 9.87D-16 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 259 with 48 vectors. Isotropic polarizability for W= 0.000000 85.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55685-101.55219 -10.31690 -10.21906 -10.21542 Alpha occ. eigenvalues -- -10.19591 -10.18879 -9.47395 -9.46929 -7.23668 Alpha occ. eigenvalues -- -7.23217 -7.22957 -7.22753 -7.22471 -7.22292 Alpha occ. eigenvalues -- -0.88976 -0.82143 -0.81819 -0.74365 -0.65903 Alpha occ. eigenvalues -- -0.58451 -0.56566 -0.45985 -0.45872 -0.44065 Alpha occ. eigenvalues -- -0.43052 -0.41865 -0.38835 -0.37685 -0.37552 Alpha occ. eigenvalues -- -0.37271 -0.35904 -0.32344 -0.30442 -0.28407 Alpha occ. eigenvalues -- -0.22649 Alpha virt. eigenvalues -- -0.09158 -0.00743 0.02853 0.05152 0.10824 Alpha virt. eigenvalues -- 0.10855 0.11861 0.15461 0.16483 0.16751 Alpha virt. eigenvalues -- 0.17507 0.17963 0.22597 0.28565 0.32939 Alpha virt. eigenvalues -- 0.38167 0.39228 0.41068 0.42060 0.43013 Alpha virt. eigenvalues -- 0.44546 0.47373 0.49079 0.50004 0.51554 Alpha virt. eigenvalues -- 0.53349 0.56294 0.59286 0.59736 0.63653 Alpha virt. eigenvalues -- 0.65521 0.69068 0.70901 0.72931 0.73524 Alpha virt. eigenvalues -- 0.75892 0.78329 0.79582 0.82498 0.84307 Alpha virt. eigenvalues -- 0.85496 0.86402 0.86871 0.87676 0.88385 Alpha virt. eigenvalues -- 0.88481 0.89835 0.90334 0.91224 0.91981 Alpha virt. eigenvalues -- 0.96587 0.97476 0.99795 1.01494 1.06009 Alpha virt. eigenvalues -- 1.07403 1.15890 1.19196 1.25855 1.35600 Alpha virt. eigenvalues -- 1.38978 1.45856 1.52742 1.62232 1.73053 Alpha virt. eigenvalues -- 1.76667 1.77631 1.81737 1.85882 1.90930 Alpha virt. eigenvalues -- 1.93423 1.96518 2.01719 2.06997 2.10358 Alpha virt. eigenvalues -- 2.16942 2.20987 2.25459 2.28544 2.28909 Alpha virt. eigenvalues -- 2.34909 2.38957 2.46071 2.63586 2.78879 Alpha virt. eigenvalues -- 2.89129 3.97605 4.15907 4.20323 4.27663 Alpha virt. eigenvalues -- 4.30549 4.39880 4.47403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.103096 0.378740 -0.036038 -0.009619 0.005418 -0.000166 2 C 0.378740 4.896156 0.626188 -0.048912 -0.037416 -0.002155 3 C -0.036038 0.626188 4.865062 0.373028 0.372433 -0.030095 4 H -0.009619 -0.048912 0.373028 0.567605 -0.046467 -0.001040 5 C 0.005418 -0.037416 0.372433 -0.046467 5.102308 0.366248 6 H -0.000166 -0.002155 -0.030095 -0.001040 0.366248 0.562915 7 H 0.000096 -0.005252 -0.035591 0.004276 0.376760 -0.027824 8 H -0.000147 0.001876 -0.028506 -0.001472 0.361071 -0.029640 9 H -0.052066 0.367231 -0.044801 0.006121 -0.009472 0.000137 10 H 0.364790 -0.028124 0.001535 0.000053 -0.000173 0.000019 11 H 0.378242 -0.036144 -0.005156 0.006229 0.000081 0.000004 12 H 0.359577 -0.032197 -0.001706 0.000183 -0.000114 -0.000005 13 C -0.002569 0.005056 0.053566 -0.010043 -0.023710 0.001521 14 Cl -0.002318 -0.007748 -0.012860 0.001329 0.001260 -0.000045 15 Cl 0.000093 -0.004712 -0.015687 0.000869 0.001620 -0.000052 7 8 9 10 11 12 1 C 0.000096 -0.000147 -0.052066 0.364790 0.378242 0.359577 2 C -0.005252 0.001876 0.367231 -0.028124 -0.036144 -0.032197 3 C -0.035591 -0.028506 -0.044801 0.001535 -0.005156 -0.001706 4 H 0.004276 -0.001472 0.006121 0.000053 0.006229 0.000183 5 C 0.376760 0.361071 -0.009472 -0.000173 0.000081 -0.000114 6 H -0.027824 -0.029640 0.000137 0.000019 0.000004 -0.000005 7 H 0.544031 -0.025912 0.006178 -0.000003 0.000013 0.000003 8 H -0.025912 0.537275 0.000157 -0.000002 -0.000004 0.000014 9 H 0.006178 0.000157 0.573787 -0.002196 0.004367 0.000228 10 H -0.000003 -0.000002 -0.002196 0.557609 -0.027555 -0.032121 11 H 0.000013 -0.000004 0.004367 -0.027555 0.541265 -0.027546 12 H 0.000003 0.000014 0.000228 -0.032121 -0.027546 0.548797 13 C -0.001307 0.008309 -0.001707 0.000241 -0.000204 -0.001876 14 Cl 0.000022 -0.000174 0.000073 0.000244 0.000095 0.006786 15 Cl 0.002426 -0.001572 0.001968 -0.000052 0.000024 0.000838 13 14 15 1 C -0.002569 -0.002318 0.000093 2 C 0.005056 -0.007748 -0.004712 3 C 0.053566 -0.012860 -0.015687 4 H -0.010043 0.001329 0.000869 5 C -0.023710 0.001260 0.001620 6 H 0.001521 -0.000045 -0.000052 7 H -0.001307 0.000022 0.002426 8 H 0.008309 -0.000174 -0.001572 9 H -0.001707 0.000073 0.001968 10 H 0.000241 0.000244 -0.000052 11 H -0.000204 0.000095 0.000024 12 H -0.001876 0.006786 0.000838 13 C 5.953248 0.100353 0.100915 14 Cl 0.100353 16.989188 -0.070999 15 Cl 0.100915 -0.070999 17.006384 Mulliken charges: 1 1 C -0.487130 2 C -0.072590 3 C -0.081374 4 H 0.157859 5 C -0.469848 6 H 0.160180 7 H 0.162085 8 H 0.178726 9 H 0.149994 10 H 0.165734 11 H 0.166289 12 H 0.179137 13 C -0.181794 14 Cl -0.005206 15 Cl -0.022063 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024031 2 C 0.077404 3 C 0.076484 5 C 0.031143 13 C -0.181794 14 Cl -0.005206 15 Cl -0.022063 APT charges: 1 1 C 0.030559 2 C -0.044048 3 C -0.065563 4 H 0.010824 5 C 0.055076 6 H -0.017296 7 H 0.000361 8 H 0.016590 9 H 0.004028 10 H -0.001930 11 H -0.003585 12 H 0.000324 13 C 0.911725 14 Cl -0.444142 15 Cl -0.452923 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025368 2 C -0.040020 3 C -0.054739 5 C 0.054731 13 C 0.911725 14 Cl -0.444142 15 Cl -0.452923 Electronic spatial extent (au): = 1289.2506 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4878 Y= 0.7954 Z= 0.5806 Tot= 2.6756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -56.2740 YY= -55.9867 ZZ= -56.2730 XY= -0.2093 XZ= -0.2020 YZ= 0.8271 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0961 YY= 0.1911 ZZ= -0.0951 XY= -0.2093 XZ= -0.2020 YZ= 0.8271 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.1907 YYY= 5.0548 ZZZ= 5.4686 XYY= 0.5330 XXY= -0.6726 XXZ= -0.5647 XZZ= 1.3122 YZZ= 0.5021 YYZ= 2.3494 XYZ= 1.2571 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -806.1908 YYYY= -632.2761 ZZZZ= -258.1964 XXXY= -6.6307 XXXZ= -3.3152 YYYX= -1.8021 YYYZ= -8.7494 ZZZX= -2.6037 ZZZY= -9.2080 XXYY= -231.5799 XXZZ= -170.5947 YYZZ= -143.4336 XXYZ= 0.4940 YYXZ= -0.0088 ZZXY= 3.3787 N-N= 4.201779206897D+02 E-N=-3.479028059583D+03 KE= 1.110931870103D+03 Exact polarizability: 96.319 3.003 90.035 3.736 0.029 71.196 Approx polarizability: 152.877 10.928 141.266 16.011 0.183 125.317 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -126.0748 -5.3142 -0.0032 -0.0021 0.0011 1.5584 Low frequencies --- 3.8563 42.1806 126.6668 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 81.0977085 19.7198960 7.3294551 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -126.0748 42.1761 126.6667 Red. masses -- 7.3177 4.9401 5.1119 Frc consts -- 0.0685 0.0052 0.0483 IR Inten -- 32.7874 0.0442 0.4343 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 -0.00 -0.10 -0.14 0.22 0.13 -0.05 0.11 2 6 0.22 -0.00 -0.01 0.01 -0.10 0.03 -0.02 -0.07 0.06 3 6 0.49 0.06 0.03 0.00 0.04 -0.05 0.06 -0.02 0.05 4 1 0.38 0.03 0.01 -0.08 0.15 0.02 0.24 0.01 0.07 5 6 0.22 -0.01 0.01 0.07 0.09 -0.24 -0.15 -0.09 0.05 6 1 0.13 -0.22 -0.23 0.06 0.18 -0.29 -0.10 -0.26 0.24 7 1 0.33 0.05 0.06 0.15 -0.03 -0.30 -0.43 -0.12 -0.00 8 1 -0.03 0.05 0.17 0.06 0.14 -0.27 -0.10 0.07 -0.10 9 1 0.20 0.00 -0.00 0.09 -0.21 -0.05 -0.22 -0.11 0.04 10 1 0.11 0.09 -0.08 -0.10 -0.17 0.24 0.02 -0.19 0.31 11 1 -0.04 -0.02 -0.02 -0.17 -0.02 0.28 0.41 -0.00 0.16 12 1 0.11 -0.09 0.08 -0.09 -0.27 0.28 0.05 0.04 -0.10 13 6 -0.32 -0.06 -0.08 -0.00 -0.06 0.04 -0.01 0.09 -0.08 14 17 -0.14 -0.01 0.02 0.03 -0.05 -0.15 -0.20 -0.01 -0.07 15 17 -0.13 0.02 -0.00 -0.02 0.12 0.15 0.20 0.07 -0.01 4 5 6 A A A Frequencies -- 142.2333 167.9359 183.5515 Red. masses -- 4.3750 1.1699 1.0403 Frc consts -- 0.0521 0.0194 0.0207 IR Inten -- 0.5905 0.5437 0.2675 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.13 0.08 0.01 -0.01 0.03 -0.00 0.00 -0.02 2 6 0.14 0.10 0.06 0.03 -0.00 0.02 -0.03 -0.00 -0.00 3 6 -0.11 0.10 0.04 -0.05 -0.02 0.02 0.03 0.01 -0.00 4 1 -0.17 0.13 0.06 -0.10 -0.03 0.01 0.07 0.02 0.01 5 6 -0.12 0.11 -0.05 -0.02 -0.01 0.03 0.01 0.00 -0.01 6 1 -0.10 0.12 0.03 -0.09 0.01 -0.20 0.16 -0.03 0.46 7 1 -0.20 0.03 -0.10 0.22 0.05 0.09 -0.45 -0.12 -0.13 8 1 -0.08 0.18 -0.13 -0.17 -0.10 0.21 0.32 0.15 -0.35 9 1 0.22 0.10 0.05 0.13 0.01 0.02 -0.06 -0.00 0.00 10 1 0.34 0.02 0.12 0.32 0.08 -0.36 0.19 0.05 -0.26 11 1 0.43 0.14 0.09 -0.48 -0.06 -0.02 -0.27 -0.05 -0.06 12 1 0.32 0.25 0.03 0.22 -0.06 0.50 0.13 0.01 0.26 13 6 0.03 -0.06 0.06 0.02 0.02 -0.00 -0.01 -0.01 -0.00 14 17 -0.01 -0.09 -0.07 -0.02 0.01 -0.02 0.00 -0.00 0.01 15 17 -0.10 -0.07 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 7 8 9 A A A Frequencies -- 243.5176 264.9413 281.6236 Red. masses -- 2.8991 2.2100 2.9059 Frc consts -- 0.1013 0.0914 0.1358 IR Inten -- 26.2117 1.3872 1.5123 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.05 -0.05 -0.04 0.03 -0.07 0.00 -0.14 2 6 -0.11 -0.08 0.02 0.24 0.02 -0.04 0.08 -0.02 0.16 3 6 -0.11 -0.08 0.01 -0.10 -0.05 -0.04 0.07 -0.03 0.16 4 1 -0.07 -0.05 0.03 -0.29 -0.12 -0.08 0.09 0.06 0.22 5 6 0.25 0.03 -0.01 0.04 -0.03 0.06 -0.05 -0.03 -0.14 6 1 0.27 0.36 0.02 0.12 0.04 0.33 -0.09 -0.05 -0.27 7 1 0.41 -0.02 -0.02 -0.15 -0.01 0.06 -0.02 -0.25 -0.27 8 1 0.42 -0.14 -0.04 0.26 -0.10 -0.07 -0.18 0.23 -0.20 9 1 -0.16 -0.07 0.03 0.57 0.03 -0.05 0.07 0.08 0.23 10 1 0.22 -0.17 -0.07 -0.25 0.08 0.18 -0.16 0.28 -0.20 11 1 0.26 -0.11 -0.08 -0.06 0.06 0.09 -0.10 -0.23 -0.27 12 1 0.17 0.20 -0.07 -0.17 -0.30 -0.09 -0.13 0.00 -0.25 13 6 0.10 0.06 0.06 0.04 0.02 0.01 0.17 0.08 0.10 14 17 -0.09 0.01 0.01 -0.04 -0.02 0.02 -0.03 -0.03 0.01 15 17 -0.04 0.03 -0.01 -0.01 0.05 -0.04 -0.02 0.03 -0.03 10 11 12 A A A Frequencies -- 308.7881 340.7900 501.2793 Red. masses -- 7.8771 6.0286 2.8233 Frc consts -- 0.4425 0.4125 0.4180 IR Inten -- 0.5625 15.5261 2.5413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 -0.04 -0.01 0.07 -0.02 0.21 0.11 2 6 0.14 -0.03 0.11 -0.00 0.03 -0.18 -0.04 0.14 -0.06 3 6 -0.10 -0.07 0.12 0.19 0.04 -0.19 -0.00 -0.15 0.06 4 1 -0.30 -0.05 0.14 0.31 -0.03 -0.24 -0.01 -0.28 -0.03 5 6 0.07 0.00 -0.04 -0.02 -0.06 0.04 0.07 -0.20 -0.10 6 1 0.12 0.20 0.10 -0.03 -0.32 0.06 0.05 -0.07 -0.17 7 1 0.02 -0.18 -0.15 -0.15 0.15 0.15 0.13 -0.44 -0.24 8 1 0.25 0.05 -0.21 -0.12 -0.08 0.14 0.06 -0.04 -0.21 9 1 0.40 0.07 0.16 -0.13 -0.08 -0.25 -0.05 0.26 0.03 10 1 -0.17 0.17 -0.03 -0.02 -0.13 0.13 0.01 0.01 0.19 11 1 0.04 -0.15 -0.14 -0.09 0.20 0.19 -0.04 0.43 0.24 12 1 -0.11 -0.06 -0.25 -0.02 -0.14 0.15 0.00 0.11 0.21 13 6 -0.21 0.02 0.07 0.33 0.20 0.28 -0.01 -0.03 -0.00 14 17 -0.03 0.26 -0.15 -0.07 0.06 -0.06 -0.01 0.01 0.00 15 17 0.07 -0.23 0.10 -0.08 -0.12 0.05 0.00 0.01 -0.01 13 14 15 A A A Frequencies -- 628.0114 657.1873 795.0140 Red. masses -- 10.5736 12.4992 1.2096 Frc consts -- 2.4570 3.1806 0.4505 IR Inten -- 236.3879 209.3714 10.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.00 -0.01 0.01 0.01 -0.04 -0.00 -0.00 2 6 -0.09 -0.03 -0.04 -0.02 -0.01 -0.03 -0.10 -0.02 0.01 3 6 0.06 0.02 -0.01 -0.03 -0.04 0.00 0.06 0.01 0.01 4 1 -0.35 -0.06 -0.05 -0.08 -0.11 -0.04 -0.44 -0.05 -0.02 5 6 -0.01 0.02 0.01 0.04 -0.03 -0.00 0.02 -0.00 0.00 6 1 0.00 -0.11 0.05 0.06 0.11 0.04 0.00 -0.24 -0.02 7 1 -0.08 0.05 0.02 0.07 -0.08 -0.03 -0.12 0.01 -0.00 8 1 -0.04 0.06 0.01 0.12 -0.05 -0.06 -0.10 0.12 0.02 9 1 0.14 -0.04 -0.05 0.05 0.01 -0.02 0.69 0.06 0.01 10 1 0.06 -0.13 -0.02 0.01 -0.02 0.01 0.12 -0.24 -0.03 11 1 0.10 -0.03 -0.00 0.04 0.06 0.03 0.16 -0.02 -0.00 12 1 0.02 0.17 -0.03 0.01 0.09 0.04 0.04 0.32 0.01 13 6 -0.25 -0.31 0.72 -0.44 0.78 0.18 0.03 0.02 -0.04 14 17 0.02 0.02 -0.03 0.13 -0.21 -0.04 -0.00 -0.00 0.00 15 17 0.09 0.09 -0.20 0.02 -0.03 -0.01 -0.00 -0.00 0.01 16 17 18 A A A Frequencies -- 881.9361 998.0339 1014.6525 Red. masses -- 1.7472 1.2684 1.0825 Frc consts -- 0.8007 0.7444 0.6566 IR Inten -- 1.9445 17.2535 16.4878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.08 -0.01 0.04 0.08 -0.03 0.00 -0.02 2 6 0.01 -0.06 0.09 -0.01 -0.04 -0.03 -0.02 -0.01 0.01 3 6 -0.03 0.07 -0.10 0.03 -0.03 -0.03 -0.01 0.00 -0.00 4 1 -0.04 0.23 0.01 0.21 -0.29 -0.21 0.65 0.21 0.12 5 6 0.04 -0.11 -0.08 -0.05 0.03 0.07 -0.05 -0.02 -0.03 6 1 0.09 -0.29 0.12 -0.08 0.38 -0.09 -0.01 0.24 0.08 7 1 -0.06 0.24 0.13 0.15 -0.29 -0.11 0.10 0.07 0.05 8 1 0.08 -0.44 0.10 0.05 0.21 -0.12 0.16 -0.29 -0.02 9 1 -0.02 -0.24 -0.02 0.20 -0.29 -0.21 0.46 0.14 0.08 10 1 -0.02 0.44 -0.11 0.02 0.29 -0.11 0.05 -0.21 0.01 11 1 0.02 -0.27 -0.14 0.04 -0.30 -0.12 0.03 0.12 0.05 12 1 -0.06 0.32 -0.13 -0.06 0.27 -0.13 0.03 0.10 0.06 13 6 -0.01 -0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.01 0.01 14 17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 1064.0389 1070.7159 1099.5528 Red. masses -- 1.5244 1.5261 2.6766 Frc consts -- 1.0168 1.0308 1.9066 IR Inten -- 6.1715 7.2072 0.1026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 -0.00 -0.01 -0.05 0.02 0.01 -0.17 0.02 2 6 0.16 0.01 0.01 0.02 0.06 -0.01 -0.03 0.20 0.00 3 6 -0.01 -0.02 -0.00 -0.14 0.05 -0.02 0.03 0.22 0.01 4 1 -0.07 -0.04 -0.02 0.53 0.12 0.00 -0.29 0.09 -0.08 5 6 -0.02 0.01 -0.00 0.13 -0.02 0.04 -0.04 -0.18 0.02 6 1 -0.01 0.06 0.02 0.02 -0.48 -0.20 -0.02 0.26 -0.00 7 1 0.02 0.03 0.01 -0.19 -0.23 -0.11 0.31 -0.43 -0.09 8 1 0.02 -0.03 -0.01 -0.26 0.40 0.07 0.24 -0.27 -0.14 9 1 -0.41 -0.06 -0.00 0.09 -0.01 -0.06 -0.06 0.13 -0.05 10 1 0.25 -0.47 -0.15 0.05 -0.05 -0.05 0.06 -0.11 -0.07 11 1 0.32 -0.01 0.02 0.05 -0.18 -0.05 0.08 -0.41 -0.11 12 1 0.07 0.58 0.15 -0.00 0.09 -0.02 -0.01 -0.06 -0.07 13 6 0.00 -0.00 -0.00 -0.02 -0.00 0.01 0.01 0.00 -0.00 14 17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 1187.5749 1336.0706 1348.9101 Red. masses -- 1.9737 1.3216 1.2862 Frc consts -- 1.6400 1.3900 1.3788 IR Inten -- 0.2263 4.9602 3.9174 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.10 -0.00 0.01 0.03 0.00 -0.02 0.06 2 6 -0.02 0.16 -0.07 0.00 0.01 -0.13 0.01 -0.06 -0.03 3 6 0.02 -0.14 0.06 0.01 -0.05 0.08 0.02 -0.04 -0.11 4 1 0.14 -0.25 -0.02 -0.15 0.65 0.55 -0.11 0.33 0.13 5 6 -0.01 0.08 -0.10 -0.00 -0.02 0.02 -0.00 -0.01 0.06 6 1 0.06 -0.08 0.15 -0.00 0.08 0.02 -0.06 0.12 -0.13 7 1 -0.14 0.49 0.14 0.01 -0.02 0.02 -0.01 -0.08 0.00 8 1 -0.05 -0.17 0.10 -0.03 0.06 -0.00 0.02 0.19 -0.09 9 1 0.01 0.31 0.04 0.01 -0.27 -0.33 -0.09 0.67 0.47 10 1 0.07 0.13 -0.11 0.06 0.05 -0.08 0.02 0.17 -0.07 11 1 0.05 -0.53 -0.15 0.01 -0.04 -0.01 -0.01 -0.06 0.02 12 1 -0.07 0.08 -0.15 -0.05 0.02 -0.09 -0.04 0.15 -0.09 13 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 14 17 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 15 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1436.4989 1437.4792 1500.5990 Red. masses -- 1.2538 1.2427 1.0456 Frc consts -- 1.5244 1.5130 1.3872 IR Inten -- 9.6181 3.4247 10.5682 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 0.02 -0.12 -0.02 -0.05 -0.00 -0.02 2 6 -0.00 0.02 0.01 -0.00 0.02 -0.02 -0.02 0.00 -0.00 3 6 -0.00 0.02 0.00 -0.00 -0.01 0.02 0.00 -0.01 -0.01 4 1 0.01 -0.05 -0.05 0.00 -0.00 0.03 0.01 0.02 0.01 5 6 0.04 -0.12 -0.03 -0.02 0.06 0.00 0.00 0.00 0.00 6 1 0.09 0.52 0.09 -0.03 -0.28 -0.00 -0.01 -0.00 -0.04 7 1 -0.17 0.36 0.23 0.10 -0.17 -0.12 -0.03 0.00 0.00 8 1 -0.36 0.38 -0.01 0.16 -0.21 0.03 0.03 -0.01 -0.01 9 1 0.01 -0.06 -0.04 -0.01 -0.02 -0.05 0.05 0.02 0.00 10 1 -0.18 0.20 0.04 -0.30 0.44 0.02 -0.04 0.36 -0.21 11 1 -0.03 0.17 0.11 -0.08 0.34 0.23 0.71 -0.01 0.03 12 1 0.12 0.24 0.09 0.19 0.52 0.08 0.11 -0.33 0.44 13 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 29 30 A A A Frequencies -- 1505.2190 1510.7529 1523.0597 Red. masses -- 1.0651 1.0515 1.0529 Frc consts -- 1.4218 1.4140 1.4391 IR Inten -- 0.2354 17.8931 16.8066 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.01 0.03 -0.03 0.00 0.02 -0.01 2 6 -0.00 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 3 6 -0.01 0.03 0.01 -0.01 -0.02 -0.02 0.01 0.00 -0.01 4 1 0.04 -0.06 -0.05 0.01 0.08 0.04 -0.03 0.05 0.02 5 6 -0.02 -0.00 -0.04 -0.04 -0.00 -0.01 0.03 0.03 -0.03 6 1 0.14 -0.12 0.48 0.07 -0.23 0.32 0.13 0.23 0.34 7 1 0.42 -0.06 -0.02 0.52 0.07 0.09 -0.14 -0.39 -0.28 8 1 -0.23 0.16 0.05 -0.03 0.29 -0.18 -0.40 -0.23 0.48 9 1 0.00 0.05 0.04 0.00 0.03 0.01 -0.01 0.09 0.05 10 1 0.27 0.09 -0.36 -0.26 -0.06 0.33 -0.12 -0.02 0.15 11 1 0.08 0.27 0.19 -0.03 -0.28 -0.19 0.00 -0.15 -0.10 12 1 -0.17 -0.10 -0.30 0.16 0.07 0.31 0.07 0.03 0.15 13 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 17 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 17 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 32 33 A A A Frequencies -- 1676.8828 3019.7875 3045.9820 Red. masses -- 4.4471 1.0446 1.0409 Frc consts -- 7.3676 5.6123 5.6898 IR Inten -- 75.2397 11.9636 20.6135 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 -0.03 0.04 0.03 0.00 -0.00 -0.00 2 6 -0.04 0.26 0.30 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.07 -0.25 -0.29 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 1 -0.12 0.44 0.13 0.00 0.01 -0.01 0.00 -0.00 0.01 5 6 -0.02 0.05 0.03 0.00 0.00 0.00 -0.04 0.04 0.01 6 1 0.01 0.10 0.12 0.00 0.00 -0.00 0.76 -0.02 -0.24 7 1 0.08 -0.17 -0.09 -0.00 -0.00 0.00 -0.05 -0.22 0.38 8 1 -0.12 0.10 0.08 -0.00 -0.00 -0.00 -0.24 -0.18 -0.28 9 1 0.08 -0.46 -0.15 0.00 -0.01 0.02 -0.00 0.01 -0.01 10 1 0.12 -0.11 -0.11 -0.31 -0.15 -0.26 0.00 0.00 0.00 11 1 -0.02 0.19 0.11 -0.03 -0.15 0.28 0.00 -0.00 0.00 12 1 -0.06 -0.12 -0.11 0.75 -0.15 -0.35 -0.00 0.00 0.00 13 6 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 14 17 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 34 35 36 A A A Frequencies -- 3072.3324 3110.0295 3130.8521 Red. masses -- 1.0923 1.0944 1.0980 Frc consts -- 6.0748 6.2366 6.3412 IR Inten -- 14.3304 10.6315 7.9102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.03 -0.08 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.02 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 1 -0.00 -0.00 0.00 0.00 -0.03 0.05 -0.00 0.00 0.00 5 6 -0.00 0.00 -0.00 -0.07 -0.04 0.02 -0.00 -0.00 -0.00 6 1 0.00 -0.00 -0.00 0.56 -0.03 -0.17 0.00 0.00 -0.00 7 1 -0.00 -0.00 0.00 0.03 0.29 -0.50 -0.00 -0.01 0.01 8 1 0.00 0.00 0.00 0.30 0.24 0.40 0.02 0.02 0.03 9 1 0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.15 -0.23 10 1 0.58 0.31 0.53 -0.01 -0.00 -0.00 0.21 0.11 0.17 11 1 -0.01 0.10 -0.18 0.00 0.01 -0.01 -0.05 -0.44 0.78 12 1 0.43 -0.10 -0.22 0.01 -0.00 -0.00 -0.15 0.03 0.05 13 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 17 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 15 17 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 38 39 A A A Frequencies -- 3138.4750 3157.5595 3170.3933 Red. masses -- 1.1022 1.0909 1.0882 Frc consts -- 6.3966 6.4080 6.4445 IR Inten -- 9.1829 5.1140 21.2076 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.01 2 6 -0.00 0.00 -0.00 -0.00 0.04 -0.06 -0.00 0.02 -0.03 3 6 0.00 -0.01 0.02 0.00 -0.02 0.03 -0.00 0.04 -0.06 4 1 -0.00 0.13 -0.20 -0.01 0.23 -0.35 0.02 -0.48 0.72 5 6 -0.03 0.00 -0.09 0.00 -0.00 0.01 -0.00 0.00 -0.02 6 1 -0.01 -0.00 -0.02 0.02 -0.00 -0.01 -0.04 0.00 0.01 7 1 -0.06 -0.34 0.56 0.01 0.04 -0.07 -0.01 -0.09 0.15 8 1 0.40 0.32 0.49 -0.04 -0.04 -0.05 0.07 0.05 0.08 9 1 0.00 -0.01 0.02 0.04 -0.48 0.72 0.02 -0.23 0.35 10 1 -0.01 -0.00 -0.01 0.07 0.04 0.06 0.03 0.01 0.02 11 1 0.00 0.02 -0.03 -0.01 -0.11 0.19 -0.00 -0.06 0.09 12 1 0.00 -0.00 -0.00 -0.05 0.01 0.02 -0.02 0.00 0.01 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 17 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Molecular mass: 138.00031 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1065.306333 1314.064031 1849.920119 X 0.999722 -0.022687 -0.006458 Y 0.023110 0.996881 0.075458 Z 0.004726 -0.075586 0.997128 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08130 0.06591 0.04682 Rotational constants (GHZ): 1.69411 1.37340 0.97558 1 imaginary frequencies ignored. Zero-point vibrational energy 299790.8 (Joules/Mol) 71.65172 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.68 182.25 204.64 241.62 264.09 (Kelvin) 350.37 381.19 405.19 444.28 490.32 721.23 903.57 945.55 1143.85 1268.91 1435.95 1459.86 1530.91 1540.52 1582.01 1708.66 1922.31 1940.78 2066.80 2068.21 2159.03 2165.67 2173.64 2191.34 2412.66 4344.80 4382.49 4420.40 4474.64 4504.60 4515.57 4543.02 4561.49 Zero-point correction= 0.114184 (Hartree/Particle) Thermal correction to Energy= 0.123457 Thermal correction to Enthalpy= 0.124401 Thermal correction to Gibbs Free Energy= 0.079008 Sum of electronic and zero-point Energies= -1115.498701 Sum of electronic and thermal Energies= -1115.489428 Sum of electronic and thermal Enthalpies= -1115.488484 Sum of electronic and thermal Free Energies= -1115.533877 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.470 30.937 95.538 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.678 Rotational 0.889 2.981 29.339 Vibrational 75.693 24.976 25.521 Vibration 1 0.595 1.980 5.154 Vibration 2 0.611 1.926 2.996 Vibration 3 0.616 1.911 2.774 Vibration 4 0.625 1.882 2.458 Vibration 5 0.631 1.862 2.292 Vibration 6 0.659 1.773 1.777 Vibration 7 0.671 1.737 1.629 Vibration 8 0.681 1.708 1.524 Vibration 9 0.698 1.657 1.369 Vibration 10 0.720 1.594 1.208 Vibration 11 0.857 1.247 0.655 Q Log10(Q) Ln(Q) Total Bot 0.455983D-36 -36.341052 -83.678364 Total V=0 0.151364D+17 16.180024 37.255881 Vib (Bot) 0.124224D-49 -49.905793 -114.912336 Vib (Bot) 1 0.490485D+01 0.690625 1.590224 Vib (Bot) 2 0.161079D+01 0.207039 0.476724 Vib (Bot) 3 0.142872D+01 0.154948 0.356782 Vib (Bot) 4 0.120082D+01 0.079478 0.183004 Vib (Bot) 5 0.109289D+01 0.038578 0.088829 Vib (Bot) 6 0.803902D+00 -0.094797 -0.218277 Vib (Bot) 7 0.731316D+00 -0.135895 -0.312910 Vib (Bot) 8 0.682104D+00 -0.166150 -0.382574 Vib (Bot) 9 0.612800D+00 -0.212681 -0.489716 Vib (Bot) 10 0.544593D+00 -0.263928 -0.607716 Vib (Bot) 11 0.327494D+00 -0.484796 -1.116284 Vib (V=0) 0.412365D+03 2.615282 6.021910 Vib (V=0) 1 0.543027D+01 0.734821 1.691988 Vib (V=0) 2 0.218661D+01 0.339771 0.782351 Vib (V=0) 3 0.201369D+01 0.303992 0.699968 Vib (V=0) 4 0.180076D+01 0.255455 0.588207 Vib (V=0) 5 0.170184D+01 0.230918 0.531709 Vib (V=0) 6 0.144671D+01 0.160381 0.369292 Vib (V=0) 7 0.138590D+01 0.141733 0.326352 Vib (V=0) 8 0.134573D+01 0.128959 0.296939 Vib (V=0) 9 0.129090D+01 0.110893 0.255340 Vib (V=0) 10 0.123931D+01 0.093181 0.214556 Vib (V=0) 11 0.109771D+01 0.040486 0.093223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.637197D+08 7.804274 17.970005 Rotational 0.576060D+06 5.760468 13.263967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002797 -0.000005834 -0.000001810 2 6 0.000013137 0.000005526 0.000009377 3 6 -0.000016593 0.000008156 -0.000009304 4 1 -0.000000709 -0.000010052 -0.000000863 5 6 -0.000000946 -0.000002473 -0.000004979 6 1 0.000004245 -0.000000197 -0.000000548 7 1 -0.000002059 0.000004298 -0.000000358 8 1 -0.000002932 -0.000002100 0.000000671 9 1 -0.000001078 0.000002652 0.000000505 10 1 -0.000000667 -0.000000425 -0.000000250 11 1 -0.000000486 0.000001027 0.000000173 12 1 -0.000000206 0.000001208 0.000000749 13 6 0.000002382 -0.000001713 0.000020175 14 17 -0.000002445 0.000002874 -0.000008108 15 17 0.000005560 -0.000002948 -0.000005429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020175 RMS 0.000005832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023092 RMS 0.000005357 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00546 0.00177 0.00217 0.00282 0.01523 Eigenvalues --- 0.01837 0.02414 0.03225 0.04565 0.04722 Eigenvalues --- 0.05712 0.05913 0.07096 0.07899 0.08666 Eigenvalues --- 0.09537 0.11466 0.12013 0.12711 0.12811 Eigenvalues --- 0.14237 0.14542 0.15167 0.15891 0.16291 Eigenvalues --- 0.17937 0.19727 0.23966 0.31825 0.31983 Eigenvalues --- 0.33037 0.33457 0.34087 0.34252 0.34936 Eigenvalues --- 0.34985 0.35454 0.35544 0.56788 Eigenvectors required to have negative eigenvalues: R9 D11 D13 D15 D14 1 0.89231 0.17441 -0.16256 -0.15649 -0.15567 D8 D7 A15 A14 D17 1 0.14320 -0.08210 -0.08071 -0.07594 0.06604 Angle between quadratic step and forces= 71.94 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081153 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81942 0.00000 0.00000 -0.00002 -0.00002 2.81940 R2 2.07526 0.00000 0.00000 -0.00000 -0.00000 2.07526 R3 2.06708 -0.00000 0.00000 -0.00001 -0.00001 2.06707 R4 2.08048 -0.00000 0.00000 0.00001 0.00001 2.08049 R5 2.56906 -0.00002 0.00000 0.00004 0.00004 2.56910 R6 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 R7 2.05872 -0.00000 0.00000 -0.00001 -0.00001 2.05871 R8 2.84010 -0.00000 0.00000 0.00001 0.00001 2.84011 R9 4.32807 0.00000 0.00000 -0.00146 -0.00146 4.32661 R10 2.07522 0.00000 0.00000 -0.00001 -0.00001 2.07521 R11 2.06832 0.00000 0.00000 0.00001 0.00001 2.06833 R12 2.06770 -0.00000 0.00000 0.00000 0.00000 2.06770 R13 3.38331 0.00001 0.00000 0.00013 0.00013 3.38344 R14 3.40426 -0.00001 0.00000 -0.00004 -0.00004 3.40421 A1 1.92883 -0.00000 0.00000 -0.00002 -0.00002 1.92880 A2 1.95639 0.00000 0.00000 0.00003 0.00003 1.95642 A3 1.93700 -0.00000 0.00000 -0.00001 -0.00001 1.93698 A4 1.89464 -0.00000 0.00000 0.00002 0.00002 1.89465 A5 1.86021 -0.00000 0.00000 -0.00001 -0.00001 1.86020 A6 1.88341 0.00000 0.00000 -0.00000 -0.00000 1.88341 A7 2.19104 0.00000 0.00000 0.00005 0.00005 2.19109 A8 2.03270 -0.00000 0.00000 -0.00001 -0.00001 2.03269 A9 2.05893 -0.00000 0.00000 -0.00004 -0.00004 2.05889 A10 2.06029 0.00000 0.00000 0.00000 0.00000 2.06030 A11 2.17233 -0.00000 0.00000 -0.00010 -0.00010 2.17223 A12 1.61798 0.00001 0.00000 0.00040 0.00040 1.61838 A13 2.02452 0.00000 0.00000 0.00001 0.00001 2.02453 A14 1.59376 -0.00001 0.00000 -0.00038 -0.00038 1.59338 A15 1.71003 0.00000 0.00000 0.00029 0.00029 1.71031 A16 1.91703 -0.00000 0.00000 -0.00001 -0.00001 1.91702 A17 1.94924 0.00000 0.00000 -0.00001 -0.00001 1.94924 A18 1.93191 0.00000 0.00000 0.00001 0.00001 1.93192 A19 1.88578 0.00000 0.00000 0.00000 0.00000 1.88579 A20 1.88262 -0.00000 0.00000 -0.00000 -0.00000 1.88262 A21 1.89540 -0.00000 0.00000 0.00002 0.00002 1.89542 A22 1.93319 -0.00002 0.00000 -0.00031 -0.00031 1.93288 A23 1.92783 0.00002 0.00000 0.00039 0.00039 1.92822 A24 1.88342 -0.00000 0.00000 -0.00002 -0.00002 1.88340 D1 -2.25279 -0.00000 0.00000 -0.00075 -0.00075 -2.25354 D2 0.92401 -0.00000 0.00000 -0.00060 -0.00060 0.92341 D3 -0.13683 -0.00000 0.00000 -0.00073 -0.00073 -0.13756 D4 3.03997 -0.00000 0.00000 -0.00058 -0.00058 3.03939 D5 1.97049 -0.00000 0.00000 -0.00072 -0.00072 1.96978 D6 -1.13589 0.00000 0.00000 -0.00057 -0.00057 -1.13646 D7 0.07267 -0.00000 0.00000 0.00025 0.00025 0.07291 D8 2.96073 0.00000 0.00000 -0.00015 -0.00015 2.96058 D9 -1.54935 0.00001 0.00000 0.00047 0.00047 -1.54889 D10 -3.10461 -0.00000 0.00000 0.00010 0.00010 -3.10452 D11 -0.21655 -0.00000 0.00000 -0.00030 -0.00030 -0.21685 D12 1.55655 0.00001 0.00000 0.00032 0.00032 1.55687 D13 -1.75753 -0.00000 0.00000 -0.00084 -0.00084 -1.75837 D14 0.33441 -0.00000 0.00000 -0.00085 -0.00085 0.33356 D15 2.44862 0.00000 0.00000 -0.00083 -0.00083 2.44778 D16 1.13522 0.00000 0.00000 -0.00124 -0.00124 1.13398 D17 -3.05603 0.00000 0.00000 -0.00125 -0.00125 -3.05727 D18 -0.94182 0.00000 0.00000 -0.00123 -0.00123 -0.94305 D19 2.80029 -0.00001 0.00000 -0.00152 -0.00152 2.79876 D20 -1.39095 -0.00001 0.00000 -0.00153 -0.00153 -1.39249 D21 0.72325 -0.00001 0.00000 -0.00151 -0.00151 0.72174 D22 1.05011 -0.00000 0.00000 0.00066 0.00066 1.05077 D23 -1.03563 0.00000 0.00000 0.00063 0.00063 -1.03500 D24 -1.01215 -0.00000 0.00000 0.00066 0.00066 -1.01148 D25 -3.09788 0.00000 0.00000 0.00063 0.00063 -3.09725 D26 -3.04515 -0.00000 0.00000 0.00069 0.00069 -3.04447 D27 1.15229 0.00000 0.00000 0.00065 0.00065 1.15294 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002990 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-3.153071D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.492 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0938 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1009 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3595 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0894 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5029 -DE/DX = 0.0 ! ! R9 R(3,13) 2.2895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0982 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0945 -DE/DX = 0.0 ! ! R12 R(5,8) 1.0942 -DE/DX = 0.0 ! ! R13 R(13,14) 1.7904 -DE/DX = 0.0 ! ! R14 R(13,15) 1.8014 -DE/DX = 0.0 ! ! A1 A(2,1,10) 110.5124 -DE/DX = 0.0 ! ! A2 A(2,1,11) 112.0947 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.981 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.5557 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.5816 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.9113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.5401 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.4648 -DE/DX = 0.0 ! ! A9 A(3,2,9) 117.9656 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.0462 -DE/DX = 0.0 ! ! A11 A(2,3,5) 124.4595 -DE/DX = 0.0 ! ! A12 A(2,3,13) 92.7265 -DE/DX = 0.0 ! ! A13 A(4,3,5) 115.997 -DE/DX = 0.0 ! ! A14 A(4,3,13) 91.2937 -DE/DX = 0.0 ! ! A15 A(5,3,13) 97.9938 -DE/DX = 0.0 ! ! A16 A(3,5,6) 109.8371 -DE/DX = 0.0 ! ! A17 A(3,5,7) 111.683 -DE/DX = 0.0 ! ! A18 A(3,5,8) 110.6908 -DE/DX = 0.0 ! ! A19 A(6,5,7) 108.0476 -DE/DX = 0.0 ! ! A20 A(6,5,8) 107.8662 -DE/DX = 0.0 ! ! A21 A(7,5,8) 108.5996 -DE/DX = 0.0 ! ! A22 A(3,13,14) 110.7457 -DE/DX = 0.0 ! ! A23 A(3,13,15) 110.479 -DE/DX = 0.0 ! ! A24 A(14,13,15) 107.9111 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -129.1183 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 52.9074 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -7.8815 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 174.1442 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 112.8599 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -65.1144 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 4.1776 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 169.6286 -DE/DX = 0.0 ! ! D9 D(1,2,3,13) -88.7447 -DE/DX = 0.0 ! ! D10 D(9,2,3,4) -177.8756 -DE/DX = 0.0 ! ! D11 D(9,2,3,5) -12.4246 -DE/DX = 0.0 ! ! D12 D(9,2,3,13) 89.2021 -DE/DX = 0.0 ! ! D13 D(2,3,5,6) -100.7474 -DE/DX = 0.0 ! ! D14 D(2,3,5,7) 19.1115 -DE/DX = 0.0 ! ! D15 D(2,3,5,8) 140.2477 -DE/DX = 0.0 ! ! D16 D(4,3,5,6) 64.9723 -DE/DX = 0.0 ! ! D17 D(4,3,5,7) -175.1688 -DE/DX = 0.0 ! ! D18 D(4,3,5,8) -54.0327 -DE/DX = 0.0 ! ! D19 D(13,3,5,6) 160.3574 -DE/DX = 0.0 ! ! D20 D(13,3,5,7) -79.7837 -DE/DX = 0.0 ! ! D21 D(13,3,5,8) 41.3524 -DE/DX = 0.0 ! ! D22 D(2,3,13,14) 60.2048 -DE/DX = 0.0 ! ! D23 D(2,3,13,15) -59.3011 -DE/DX = 0.0 ! ! D24 D(4,3,13,14) -57.9537 -DE/DX = 0.0 ! ! D25 D(4,3,13,15) -177.4596 -DE/DX = 0.0 ! ! D26 D(5,3,13,14) -174.4353 -DE/DX = 0.0 ! ! D27 D(5,3,13,15) 66.0588 -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 0.105267D+01 0.267562D+01 0.892491D+01 x -0.288847D+00 -0.734177D+00 -0.244895D+01 y 0.989890D+00 0.251605D+01 0.839264D+01 z -0.211658D+00 -0.537980D+00 -0.179451D+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 0.858500D+02 0.127217D+02 0.141548D+02 aniso 0.241193D+02 0.357412D+01 0.397674D+01 xx 0.723493D+02 0.107211D+02 0.119288D+02 yx -0.551929D+01 -0.817874D+00 -0.910007D+00 yy 0.962181D+02 0.142580D+02 0.158642D+02 zx -0.245091D+01 -0.363188D+00 -0.404101D+00 zy -0.276695D+01 -0.410020D+00 -0.456209D+00 zz 0.889826D+02 0.131859D+02 0.146712D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00919836 0.00192538 -0.03577944 6 -0.77726003 -2.65248651 -0.59553229 6 0.80446689 -4.54420208 -1.31637384 1 2.82315861 -4.14565854 -1.38254553 6 0.07100849 -7.28399408 -1.46382300 1 0.76479685 -8.29001632 0.21340718 1 -1.98175780 -7.52198137 -1.55026566 1 0.90906035 -8.17595880 -3.13038917 1 -2.79030846 -3.07272122 -0.46587340 1 -0.75770456 0.60296061 1.80411104 1 2.04526724 0.22909671 -0.01610401 1 -0.78470946 1.31585831 -1.45019771 6 0.37530920 -3.58075686 -5.51397181 17 1.41261920 -0.42010518 -6.13128212 17 -2.88598001 -3.81622147 -6.46134777 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.105267D+01 0.267562D+01 0.892491D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.105267D+01 0.267562D+01 0.892491D+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 0.858500D+02 0.127217D+02 0.141548D+02 aniso 0.241193D+02 0.357412D+01 0.397674D+01 xx 0.740675D+02 0.109757D+02 0.122121D+02 yx 0.693313D+01 0.102738D+01 0.114312D+01 yy 0.857299D+02 0.127039D+02 0.141350D+02 zx 0.231113D+01 0.342475D+00 0.381054D+00 zy -0.497797D+00 -0.737659D-01 -0.820757D-01 zz 0.977526D+02 0.144854D+02 0.161172D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C5H8Cl2\BESSELMAN\27-Nov-202 0\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H8Cl2 trans 2-butene + CCl2 TS\\0,1\C,0.0004139886,-0.019118935 4,0.0041844735\C,0.0024982588,-0.0144940201,1.4961500999\C,1.106770524 6,0.0706548494,2.284526649\H,2.0723496789,0.2115963483,1.800123716\C,1 .0758566526,0.2963000753,3.770085188\H,1.2908087227,1.3502071142,3.991 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BLACK HOLES SUCK. Job cpu time: 0 days 0 hours 11 minutes 37.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 58.7 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Nov 27 06:45:26 2020.