Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417783/Gau-29658.inp" -scrdir="/scratch/webmo-13362/417783/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 29659. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C5H6Cl2 (S) ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 Cl 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 H 3 B8 2 A7 1 D6 0 Cl 2 B9 1 A8 4 D7 0 H 2 B10 1 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 Variables: B1 1.56303 B2 1.56185 B3 1.52505 B4 1.33035 B5 1.08505 B6 1.74111 B7 1.0922 B8 1.09527 B9 1.80649 B10 1.09138 B11 1.09526 B12 1.09229 A1 90.26293 A2 88.09106 A3 132.69024 A4 123.20228 A5 122.79048 A6 114.23862 A7 112.68838 A8 114.64604 A9 115.21231 A10 113.03487 A11 114.59434 D1 1.35613 D2 177.72984 D3 0.31488 D4 -179.39129 D5 118.42524 D6 -114.22569 D7 115.93479 D8 -119.4421 D9 113.93166 D10 -118.09929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.563 estimate D2E/DX2 ! ! R2 R(1,4) 1.5192 estimate D2E/DX2 ! ! R3 R(1,12) 1.0953 estimate D2E/DX2 ! ! R4 R(1,13) 1.0923 estimate D2E/DX2 ! ! R5 R(2,3) 1.5618 estimate D2E/DX2 ! ! R6 R(2,10) 1.8065 estimate D2E/DX2 ! ! R7 R(2,11) 1.0914 estimate D2E/DX2 ! ! R8 R(3,4) 1.5251 estimate D2E/DX2 ! ! R9 R(3,8) 1.0922 estimate D2E/DX2 ! ! R10 R(3,9) 1.0953 estimate D2E/DX2 ! ! R11 R(4,5) 1.3303 estimate D2E/DX2 ! ! R12 R(5,6) 1.085 estimate D2E/DX2 ! ! R13 R(5,7) 1.7411 estimate D2E/DX2 ! ! A1 A(2,1,4) 88.2571 estimate D2E/DX2 ! ! A2 A(2,1,12) 113.0349 estimate D2E/DX2 ! ! A3 A(2,1,13) 114.5943 estimate D2E/DX2 ! ! A4 A(4,1,12) 113.8848 estimate D2E/DX2 ! ! A5 A(4,1,13) 114.9333 estimate D2E/DX2 ! ! A6 A(12,1,13) 110.6075 estimate D2E/DX2 ! ! A7 A(1,2,3) 90.2629 estimate D2E/DX2 ! ! A8 A(1,2,10) 114.646 estimate D2E/DX2 ! ! A9 A(1,2,11) 115.2123 estimate D2E/DX2 ! ! A10 A(3,2,10) 114.5126 estimate D2E/DX2 ! ! A11 A(3,2,11) 115.082 estimate D2E/DX2 ! ! A12 A(10,2,11) 106.833 estimate D2E/DX2 ! ! A13 A(2,3,4) 88.0911 estimate D2E/DX2 ! ! A14 A(2,3,8) 114.2386 estimate D2E/DX2 ! ! A15 A(2,3,9) 112.6884 estimate D2E/DX2 ! ! A16 A(4,3,8) 115.3656 estimate D2E/DX2 ! ! A17 A(4,3,9) 114.2685 estimate D2E/DX2 ! ! A18 A(8,3,9) 110.6114 estimate D2E/DX2 ! ! A19 A(1,4,3) 93.3558 estimate D2E/DX2 ! ! A20 A(1,4,5) 133.9472 estimate D2E/DX2 ! ! A21 A(3,4,5) 132.6902 estimate D2E/DX2 ! ! A22 A(4,5,6) 123.2023 estimate D2E/DX2 ! ! A23 A(4,5,7) 122.7905 estimate D2E/DX2 ! ! A24 A(6,5,7) 114.0067 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -1.3613 estimate D2E/DX2 ! ! D2 D(4,1,2,10) 115.9348 estimate D2E/DX2 ! ! D3 D(4,1,2,11) -119.4421 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 113.9317 estimate D2E/DX2 ! ! D5 D(12,1,2,10) -128.7723 estimate D2E/DX2 ! ! D6 D(12,1,2,11) -4.1492 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -118.0993 estimate D2E/DX2 ! ! D8 D(13,1,2,10) -0.8032 estimate D2E/DX2 ! ! D9 D(13,1,2,11) 123.8199 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 1.3965 estimate D2E/DX2 ! ! D11 D(2,1,4,5) -177.7128 estimate D2E/DX2 ! ! D12 D(12,1,4,3) -113.1016 estimate D2E/DX2 ! ! D13 D(12,1,4,5) 67.7891 estimate D2E/DX2 ! ! D14 D(13,1,4,3) 117.822 estimate D2E/DX2 ! ! D15 D(13,1,4,5) -61.2873 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 1.3561 estimate D2E/DX2 ! ! D17 D(1,2,3,8) 118.4252 estimate D2E/DX2 ! ! D18 D(1,2,3,9) -114.2257 estimate D2E/DX2 ! ! D19 D(10,2,3,4) -116.0579 estimate D2E/DX2 ! ! D20 D(10,2,3,8) 1.0112 estimate D2E/DX2 ! ! D21 D(10,2,3,9) 128.3603 estimate D2E/DX2 ! ! D22 D(11,2,3,4) 119.5513 estimate D2E/DX2 ! ! D23 D(11,2,3,8) -123.3795 estimate D2E/DX2 ! ! D24 D(11,2,3,9) 3.9695 estimate D2E/DX2 ! ! D25 D(2,3,4,1) -1.3977 estimate D2E/DX2 ! ! D26 D(2,3,4,5) 177.7298 estimate D2E/DX2 ! ! D27 D(8,3,4,1) -117.4244 estimate D2E/DX2 ! ! D28 D(8,3,4,5) 61.7031 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 112.7015 estimate D2E/DX2 ! ! D30 D(9,3,4,5) -68.171 estimate D2E/DX2 ! ! D31 D(1,4,5,6) 179.1051 estimate D2E/DX2 ! ! D32 D(1,4,5,7) -0.6011 estimate D2E/DX2 ! ! D33 D(3,4,5,6) 0.3149 estimate D2E/DX2 ! ! D34 D(3,4,5,7) -179.3913 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= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.563032 3 6 0 1.561832 0.000000 1.570199 4 6 0 1.518023 0.036073 0.046204 5 6 0 2.468782 0.096902 -0.882332 6 17 0 3.527628 0.128164 -0.647385 7 1 0 2.119972 0.140917 -2.587577 8 1 0 2.008041 0.875848 2.046320 9 1 0 1.982392 -0.921528 1.986781 10 17 0 -0.752965 1.459089 2.316357 11 1 0 -0.464789 -0.871175 2.027930 12 1 0 -0.408865 -0.921282 -0.428567 13 1 0 -0.467796 0.876130 -0.454602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563032 0.000000 3 C 2.214688 1.561848 0.000000 4 C 1.519155 2.146267 1.525051 0.000000 5 C 2.623506 3.476216 2.616650 1.330346 0.000000 6 Cl 3.588829 4.164916 2.966219 2.127923 1.085049 7 H 3.348088 4.662798 4.197437 2.703726 1.741110 8 H 2.997793 2.243414 1.092202 2.223916 3.065296 9 H 2.954046 2.226804 1.095274 2.213250 3.083113 10 Cl 2.839262 1.806487 2.836190 3.512258 4.739918 11 H 2.255543 1.091377 2.252921 2.946503 4.244130 12 H 1.095263 2.232128 2.954229 2.203369 3.086010 13 H 1.092290 2.248840 2.997800 2.213589 3.068165 6 7 8 9 10 6 Cl 0.000000 7 H 2.397082 0.000000 8 H 3.181858 4.693149 0.000000 9 H 3.229309 4.698134 1.798544 0.000000 10 Cl 5.373881 5.834373 2.834827 3.641172 0.000000 11 H 4.908704 5.385928 3.027758 2.448045 2.365663 12 H 4.079852 3.490645 3.898228 3.398826 3.649545 13 H 4.069401 3.433171 3.519144 3.898120 2.845940 11 12 13 11 H 0.000000 12 H 2.457644 0.000000 13 H 3.035793 1.798566 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.502880 1.323357 0.187769 2 6 0 1.418477 0.151997 0.670123 3 6 0 0.197117 -0.821232 0.648301 4 6 0 -0.653922 0.339612 0.144360 5 6 0 -1.931561 0.432110 -0.214671 6 17 0 -2.618463 -0.407412 -0.188191 7 1 0 -2.647830 1.915941 -0.777405 8 1 0 0.303479 -1.658756 -0.044623 9 1 0 -0.075726 -1.179195 1.646822 10 17 0 2.746468 -0.286126 -0.473503 11 1 0 1.878874 0.294731 1.649289 12 1 0 0.385858 2.112694 0.938005 13 1 0 0.781312 1.749669 -0.778581 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9258430 0.8142987 0.7775949 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 424.8413637364 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 1.80D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1113.70766687 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0006 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58721-101.52892 -10.26609 -10.25104 -10.20613 Alpha occ. eigenvalues -- -10.18940 -10.18138 -9.55152 -9.44534 -7.31592 Alpha occ. eigenvalues -- -7.29813 -7.29767 -7.20913 -7.19956 -7.19950 Alpha occ. eigenvalues -- -1.13730 -0.87582 -0.80515 -0.70183 -0.67951 Alpha occ. eigenvalues -- -0.59523 -0.57924 -0.55954 -0.51949 -0.49888 Alpha occ. eigenvalues -- -0.47546 -0.40815 -0.38909 -0.37455 -0.36644 Alpha occ. eigenvalues -- -0.32377 -0.28943 -0.28483 -0.24508 -0.19768 Alpha virt. eigenvalues -- -0.04123 -0.00409 0.03316 0.09697 0.12349 Alpha virt. eigenvalues -- 0.14070 0.15105 0.15945 0.16874 0.18382 Alpha virt. eigenvalues -- 0.21588 0.26567 0.27895 0.33112 0.33751 Alpha virt. eigenvalues -- 0.37165 0.40932 0.43066 0.45188 0.46131 Alpha virt. eigenvalues -- 0.47945 0.49002 0.54343 0.55763 0.56852 Alpha virt. eigenvalues -- 0.57500 0.58292 0.60364 0.64366 0.65290 Alpha virt. eigenvalues -- 0.66748 0.70415 0.71416 0.73838 0.78468 Alpha virt. eigenvalues -- 0.79305 0.81117 0.84306 0.84710 0.85897 Alpha virt. eigenvalues -- 0.86007 0.88790 0.91000 0.91235 0.92300 Alpha virt. eigenvalues -- 0.93935 0.95985 1.00184 1.00926 1.08604 Alpha virt. eigenvalues -- 1.10102 1.10964 1.18698 1.26471 1.30409 Alpha virt. eigenvalues -- 1.36552 1.50482 1.62849 1.64536 1.69024 Alpha virt. eigenvalues -- 1.75309 1.85629 1.88542 1.91489 1.94402 Alpha virt. eigenvalues -- 1.99683 2.00874 2.02771 2.10345 2.12238 Alpha virt. eigenvalues -- 2.15926 2.20740 2.22862 2.29717 2.40124 Alpha virt. eigenvalues -- 2.42319 2.51174 2.56043 2.62435 2.67663 Alpha virt. eigenvalues -- 2.92916 3.00601 3.36375 4.05270 4.20478 Alpha virt. eigenvalues -- 4.23905 4.32608 4.34675 4.47133 4.74020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.114474 0.318205 -0.175746 0.379924 -0.036242 0.013953 2 C 0.318205 5.203225 0.328280 -0.114055 0.008381 -0.000083 3 C -0.175746 0.328280 5.196928 0.421839 -0.082974 0.000184 4 C 0.379924 -0.114055 0.421839 5.004394 0.724305 -0.230563 5 C -0.036242 0.008381 -0.082974 0.724305 5.308221 0.014226 6 Cl 0.013953 -0.000083 0.000184 -0.230563 0.014226 16.897699 7 H 0.000334 0.000167 0.001423 -0.001207 0.256440 -0.100093 8 H 0.008005 -0.029063 0.354557 -0.034368 -0.006346 0.008254 9 H 0.007976 -0.024851 0.343305 -0.039186 -0.005193 0.006786 10 Cl -0.048297 0.232507 -0.050606 -0.000423 -0.001118 0.000066 11 H -0.026548 0.360659 -0.030057 0.000892 -0.000758 0.000115 12 H 0.356800 -0.026318 0.008527 -0.038849 -0.005098 0.000683 13 H 0.370049 -0.031114 0.008098 -0.033906 -0.005579 0.000878 7 8 9 10 11 12 1 C 0.000334 0.008005 0.007976 -0.048297 -0.026548 0.356800 2 C 0.000167 -0.029063 -0.024851 0.232507 0.360659 -0.026318 3 C 0.001423 0.354557 0.343305 -0.050606 -0.030057 0.008527 4 C -0.001207 -0.034368 -0.039186 -0.000423 0.000892 -0.038849 5 C 0.256440 -0.006346 -0.005193 -0.001118 -0.000758 -0.005098 6 Cl -0.100093 0.008254 0.006786 0.000066 0.000115 0.000683 7 H 0.940751 -0.000013 -0.000020 -0.000001 0.000001 0.000591 8 H -0.000013 0.562151 -0.036781 0.000256 0.002770 -0.000523 9 H -0.000020 -0.036781 0.594464 0.003479 -0.003639 0.000166 10 Cl -0.000001 0.000256 0.003479 16.992554 -0.046274 0.003387 11 H 0.000001 0.002770 -0.003639 -0.046274 0.559027 -0.004014 12 H 0.000591 -0.000523 0.000166 0.003387 -0.004014 0.583410 13 H 0.000841 0.000033 -0.000510 -0.000269 0.002680 -0.031891 13 1 C 0.370049 2 C -0.031114 3 C 0.008098 4 C -0.033906 5 C -0.005579 6 Cl 0.000878 7 H 0.000841 8 H 0.000033 9 H -0.000510 10 Cl -0.000269 11 H 0.002680 12 H -0.031891 13 H 0.547806 Mulliken charges: 1 1 C -0.282888 2 C -0.225940 3 C -0.323757 4 C -0.038798 5 C -0.168265 6 Cl 0.387894 7 H -0.099216 8 H 0.171069 9 H 0.154005 10 Cl -0.085264 11 H 0.185146 12 H 0.153129 13 H 0.172883 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043124 2 C -0.040794 3 C 0.001317 4 C -0.038798 5 C -0.267481 6 Cl 0.387894 10 Cl -0.085264 Electronic spatial extent (au): = 1370.0384 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.1999 Y= -1.0545 Z= 1.4509 Tot= 2.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.0274 YY= -55.8888 ZZ= -53.1219 XY= 4.3296 XZ= 1.6023 YZ= 0.8861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3481 YY= -0.2094 ZZ= 2.5575 XY= 4.3296 XZ= 1.6023 YZ= 0.8861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.3145 YYY= -10.4728 ZZZ= 1.0051 XYY= 2.4147 XXY= -7.8126 XXZ= 2.5954 XZZ= 1.1136 YZZ= -2.6471 YYZ= 0.7015 XYZ= -0.9442 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1390.0088 YYYY= -247.3315 ZZZZ= -134.2783 XXXY= 28.8332 XXXZ= -5.2064 YYYX= 24.9849 YYYZ= 7.6051 ZZZX= -1.5692 ZZZY= 3.9127 XXYY= -282.3142 XXZZ= -244.8828 YYZZ= -62.9195 XXYZ= 7.9407 YYXZ= -5.0592 ZZXY= 6.0306 N-N= 4.248413637364D+02 E-N=-3.486427818161D+03 KE= 1.113002706058D+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 0.006070597 -0.000533181 0.004774406 2 6 0.004609252 -0.001831926 -0.008260328 3 6 -0.000986079 0.000012731 -0.010213271 4 6 -0.092031161 -0.002536702 -0.014310810 5 6 -1.916638435 -0.056081781 -0.435240885 6 17 2.008213187 0.060589202 0.396343718 7 1 -0.006616516 -0.002172641 0.057777813 8 1 0.003147855 0.000647368 0.004335003 9 1 0.003496569 -0.000169290 0.004734029 10 17 -0.000626051 0.000156027 0.001499961 11 1 0.000293525 0.001683010 0.000647527 12 1 -0.004961125 0.000857732 -0.001181993 13 1 -0.003971620 -0.000620549 -0.000905173 ------------------------------------------------------------------- Cartesian Forces: Max 2.008213187 RMS 0.454950028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.047282167 RMS 0.243506374 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00324 0.01139 0.02793 0.03010 0.03010 Eigenvalues --- 0.04342 0.05076 0.05100 0.05188 0.06026 Eigenvalues --- 0.06123 0.06836 0.06844 0.07344 0.07520 Eigenvalues --- 0.08641 0.10551 0.16000 0.22000 0.22560 Eigenvalues --- 0.24989 0.25612 0.25688 0.26146 0.29081 Eigenvalues --- 0.29571 0.34210 0.34211 0.34549 0.34559 Eigenvalues --- 0.34654 0.59424 11.75024 RFO step: Lambda=-3.77352165D-01 EMin= 3.24322814D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05590760 RMS(Int)= 0.00318006 Iteration 2 RMS(Cart)= 0.00370908 RMS(Int)= 0.00001651 Iteration 3 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000474 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95370 -0.00288 0.00000 -0.00452 -0.00451 2.94919 R2 2.87079 0.00039 0.00000 0.00075 0.00075 2.87153 R3 2.06975 0.00159 0.00000 0.00221 0.00221 2.07196 R4 2.06413 0.00158 0.00000 0.00219 0.00219 2.06632 R5 2.95147 -0.00178 0.00000 -0.00295 -0.00295 2.94851 R6 3.41377 0.00101 0.00000 0.00160 0.00160 3.41536 R7 2.06240 -0.00119 0.00000 -0.00165 -0.00165 2.06076 R8 2.88193 -0.00416 0.00000 -0.00612 -0.00612 2.87581 R9 2.06396 0.00370 0.00000 0.00511 0.00511 2.06907 R10 2.06977 0.00329 0.00000 0.00457 0.00457 2.07433 R11 2.51399 0.04765 0.00000 0.04904 0.04904 2.56303 R12 2.05045 2.04728 0.00000 0.16881 0.16881 2.21926 R13 3.29022 -0.05532 0.00000 -0.12411 -0.12411 3.16611 A1 1.54038 -0.00422 0.00000 -0.00684 -0.00684 1.53354 A2 1.97283 0.00097 0.00000 0.00121 0.00122 1.97405 A3 2.00005 0.00072 0.00000 0.00072 0.00073 2.00078 A4 1.98767 0.00306 0.00000 0.00613 0.00612 1.99379 A5 2.00596 0.00260 0.00000 0.00506 0.00505 2.01101 A6 1.93046 -0.00288 0.00000 -0.00561 -0.00562 1.92484 A7 1.57539 0.00369 0.00000 0.00615 0.00615 1.58154 A8 2.00095 -0.00038 0.00000 -0.00012 -0.00012 2.00083 A9 2.01083 -0.00061 0.00000 -0.00055 -0.00055 2.01028 A10 1.99862 -0.00133 0.00000 -0.00213 -0.00214 1.99649 A11 2.00856 -0.00101 0.00000 -0.00158 -0.00159 2.00697 A12 1.86459 -0.00009 0.00000 -0.00108 -0.00109 1.86350 A13 1.53748 -0.00309 0.00000 -0.00510 -0.00510 1.53237 A14 1.99384 0.00140 0.00000 0.00240 0.00241 1.99625 A15 1.96678 0.00163 0.00000 0.00302 0.00302 1.96981 A16 2.01351 0.00189 0.00000 0.00366 0.00367 2.01718 A17 1.99436 0.00206 0.00000 0.00409 0.00409 1.99845 A18 1.93053 -0.00333 0.00000 -0.00678 -0.00679 1.92375 A19 1.62937 0.00362 0.00000 0.00580 0.00579 1.63516 A20 2.33782 0.01071 0.00000 0.01706 0.01706 2.35488 A21 2.31588 -0.01433 0.00000 -0.02286 -0.02286 2.29303 A22 2.15029 0.08560 0.00000 0.14330 0.14330 2.29359 A23 2.14310 -0.07254 0.00000 -0.12699 -0.12699 2.01610 A24 1.98979 -0.01306 0.00000 -0.01630 -0.01630 1.97349 D1 -0.02376 0.00006 0.00000 0.00015 0.00015 -0.02360 D2 2.02344 0.00038 0.00000 0.00092 0.00092 2.02436 D3 -2.08466 -0.00062 0.00000 -0.00121 -0.00121 -2.08587 D4 1.98848 0.00166 0.00000 0.00397 0.00397 1.99245 D5 -2.24750 0.00199 0.00000 0.00474 0.00474 -2.24276 D6 -0.07242 0.00099 0.00000 0.00261 0.00261 -0.06981 D7 -2.06122 -0.00089 0.00000 -0.00223 -0.00223 -2.06346 D8 -0.01402 -0.00056 0.00000 -0.00147 -0.00147 -0.01549 D9 2.16106 -0.00157 0.00000 -0.00360 -0.00360 2.15747 D10 0.02437 -0.00003 0.00000 -0.00012 -0.00012 0.02425 D11 -3.10167 0.00024 0.00000 0.00039 0.00039 -3.10128 D12 -1.97400 0.00037 0.00000 0.00075 0.00076 -1.97324 D13 1.18314 0.00065 0.00000 0.00126 0.00127 1.18442 D14 2.05638 -0.00084 0.00000 -0.00177 -0.00178 2.05461 D15 -1.06966 -0.00056 0.00000 -0.00125 -0.00126 -1.07092 D16 0.02367 -0.00002 0.00000 -0.00010 -0.00010 0.02357 D17 2.06691 0.00084 0.00000 0.00195 0.00195 2.06886 D18 -1.99361 -0.00116 0.00000 -0.00278 -0.00278 -1.99640 D19 -2.02559 -0.00118 0.00000 -0.00262 -0.00262 -2.02821 D20 0.01765 -0.00031 0.00000 -0.00058 -0.00058 0.01707 D21 2.24031 -0.00231 0.00000 -0.00531 -0.00531 2.23500 D22 2.08656 0.00101 0.00000 0.00215 0.00215 2.08872 D23 -2.15338 0.00187 0.00000 0.00420 0.00420 -2.14918 D24 0.06928 -0.00013 0.00000 -0.00053 -0.00053 0.06875 D25 -0.02439 0.00004 0.00000 0.00014 0.00014 -0.02426 D26 3.10197 0.00013 0.00000 0.00021 0.00021 3.10218 D27 -2.04944 -0.00032 0.00000 -0.00066 -0.00066 -2.05010 D28 1.07692 -0.00023 0.00000 -0.00059 -0.00059 1.07633 D29 1.96701 0.00070 0.00000 0.00172 0.00171 1.96872 D30 -1.18981 0.00079 0.00000 0.00178 0.00178 -1.18803 D31 3.12597 0.00008 0.00000 0.00017 0.00016 3.12614 D32 -0.01049 -0.00019 0.00000 -0.00046 -0.00046 -0.01095 D33 0.00550 0.00017 0.00000 0.00041 0.00041 0.00591 D34 -3.13097 -0.00010 0.00000 -0.00021 -0.00021 -3.13118 Item Value Threshold Converged? Maximum Force 2.047282 0.000450 NO RMS Force 0.243506 0.000300 NO Maximum Displacement 0.282073 0.001800 NO RMS Displacement 0.056039 0.001200 NO Predicted change in Energy=-2.046509D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003440 0.000585 -0.008644 2 6 0 -0.008695 -0.000428 1.551989 3 6 0 1.551435 -0.001278 1.574002 4 6 0 1.514452 0.035572 0.053087 5 6 0 2.509257 0.097762 -0.866717 6 17 0 3.676895 0.135340 -0.746801 7 1 0 2.011962 0.134296 -2.466230 8 1 0 1.997041 0.874306 2.057332 9 1 0 1.971469 -0.923008 1.996977 10 17 0 -0.764920 1.458761 2.303882 11 1 0 -0.476446 -0.870550 2.013834 12 1 0 -0.415230 -0.919070 -0.440887 13 1 0 -0.471525 0.876848 -0.465466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560643 0.000000 3 C 2.218650 1.560286 0.000000 4 C 1.519550 2.137285 1.521811 0.000000 5 C 2.656948 3.492830 2.623802 1.356297 0.000000 6 Cl 3.756048 4.345854 3.149979 2.307798 1.174381 7 H 3.181109 4.499700 4.068653 2.569868 1.675434 8 H 3.005590 2.245776 1.094906 2.225616 3.068460 9 H 2.962399 2.229399 1.097690 2.215051 3.087383 10 Cl 2.837941 1.807333 2.833715 3.505294 4.756601 11 H 2.252339 1.090505 2.249753 2.937561 4.260237 12 H 1.096435 2.231754 2.961400 2.208851 3.125363 13 H 1.093447 2.248100 3.003815 2.218276 3.106933 6 7 8 9 10 6 Cl 0.000000 7 H 2.393415 0.000000 8 H 3.351290 4.583716 0.000000 9 H 3.399544 4.586911 1.798510 0.000000 10 Cl 5.548678 5.676201 2.833867 3.640720 0.000000 11 H 5.087549 5.222343 3.027301 2.448535 2.364960 12 H 4.236844 3.332095 3.908496 3.411675 3.648304 13 H 4.223549 3.274469 3.529637 3.907855 2.844995 11 12 13 11 H 0.000000 12 H 2.455963 0.000000 13 H 3.033208 1.796968 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.559909 1.329856 0.161058 2 6 0 1.465363 0.162207 0.663409 3 6 0 0.240498 -0.804240 0.676831 4 6 0 -0.601595 0.350122 0.153155 5 6 0 -1.909933 0.418520 -0.197720 6 17 0 -2.759523 -0.392231 -0.190628 7 1 0 -2.432393 1.912281 -0.747986 8 1 0 0.335246 -1.663236 0.004545 9 1 0 -0.026219 -1.140677 1.687077 10 17 0 2.781109 -0.316302 -0.479524 11 1 0 1.935203 0.324021 1.634114 12 1 0 0.459345 2.141242 0.891612 13 1 0 0.836412 1.732635 -0.817175 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8912810 0.7723674 0.7396266 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 415.3138531014 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.20D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999942 0.009102 -0.002017 0.005322 Ang= 1.23 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.00780067 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0020 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 0.007604731 -0.000244969 0.002371228 2 6 0.003637199 -0.001378331 -0.004324498 3 6 -0.001471442 -0.000138277 -0.004966556 4 6 -0.020999498 0.000092235 -0.024873324 5 6 -1.265450748 -0.039607230 -0.159655975 6 17 1.276536434 0.041251370 0.122091945 7 1 0.004238423 -0.001976071 0.062832807 8 1 0.001463113 -0.000913848 0.002790622 9 1 0.001863722 0.001229168 0.003496892 10 17 -0.001079534 0.000124857 0.001253762 11 1 -0.000389095 0.001177970 0.000691064 12 1 -0.003406080 0.001355596 -0.000953275 13 1 -0.002547225 -0.000972471 -0.000754691 ------------------------------------------------------------------- Cartesian Forces: Max 1.276536434 RMS 0.289994984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.282994044 RMS 0.152549690 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.00D-01 DEPred=-2.05D-01 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7293D-01 Trust test= 1.47D+00 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.581 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07931430 RMS(Int)= 0.02122376 Iteration 2 RMS(Cart)= 0.03466032 RMS(Int)= 0.00129455 Iteration 3 RMS(Cart)= 0.00160982 RMS(Int)= 0.00002849 Iteration 4 RMS(Cart)= 0.00000413 RMS(Int)= 0.00002829 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94919 -0.00100 -0.00903 0.00000 -0.00902 2.94017 R2 2.87153 -0.00237 0.00149 0.00000 0.00149 2.87302 R3 2.07196 0.00052 0.00443 0.00000 0.00443 2.07639 R4 2.06632 0.00063 0.00437 0.00000 0.00437 2.07069 R5 2.94851 -0.00142 -0.00590 0.00000 -0.00590 2.94261 R6 3.41536 0.00107 0.00320 0.00000 0.00320 3.41856 R7 2.06076 -0.00048 -0.00329 0.00000 -0.00329 2.05746 R8 2.87581 0.00002 -0.01225 0.00000 -0.01226 2.86355 R9 2.06907 0.00110 0.01022 0.00000 0.01022 2.07930 R10 2.07433 0.00103 0.00913 0.00000 0.00913 2.08347 R11 2.56303 -0.00591 0.09808 0.00000 0.09808 2.66111 R12 2.21926 1.28299 0.33762 0.00000 0.33762 2.55688 R13 3.16611 -0.06129 -0.24822 0.00000 -0.24822 2.91789 A1 1.53354 -0.00137 -0.01367 0.00000 -0.01362 1.51992 A2 1.97405 0.00043 0.00244 0.00000 0.00252 1.97657 A3 2.00078 0.00030 0.00147 0.00000 0.00153 2.00231 A4 1.99379 0.00169 0.01224 0.00000 0.01220 2.00599 A5 2.01101 0.00134 0.01010 0.00000 0.01005 2.02106 A6 1.92484 -0.00200 -0.01125 0.00000 -0.01135 1.91349 A7 1.58154 0.00165 0.01230 0.00000 0.01229 1.59383 A8 2.00083 -0.00010 -0.00023 0.00000 -0.00021 2.00063 A9 2.01028 -0.00010 -0.00110 0.00000 -0.00110 2.00919 A10 1.99649 -0.00031 -0.00427 0.00000 -0.00431 1.99218 A11 2.00697 -0.00026 -0.00317 0.00000 -0.00320 2.00378 A12 1.86350 -0.00062 -0.00218 0.00000 -0.00221 1.86129 A13 1.53237 -0.00201 -0.01021 0.00000 -0.01021 1.52217 A14 1.99625 0.00082 0.00481 0.00000 0.00486 2.00111 A15 1.96981 0.00101 0.00605 0.00000 0.00608 1.97588 A16 2.01718 0.00147 0.00733 0.00000 0.00734 2.02452 A17 1.99845 0.00169 0.00818 0.00000 0.00820 2.00665 A18 1.92375 -0.00252 -0.01357 0.00000 -0.01359 1.91015 A19 1.63516 0.00174 0.01159 0.00000 0.01155 1.64671 A20 2.35488 0.00315 0.03412 0.00000 0.03414 2.38902 A21 2.29303 -0.00489 -0.04571 0.00000 -0.04569 2.24733 A22 2.29359 0.02869 0.28660 0.00000 0.28660 2.58018 A23 2.01610 -0.03749 -0.25399 0.00000 -0.25399 1.76212 A24 1.97349 0.00880 -0.03261 0.00000 -0.03261 1.94088 D1 -0.02360 0.00006 0.00031 0.00000 0.00031 -0.02330 D2 2.02436 0.00054 0.00184 0.00000 0.00185 2.02621 D3 -2.08587 -0.00051 -0.00242 0.00000 -0.00242 -2.08828 D4 1.99245 0.00136 0.00794 0.00000 0.00794 2.00039 D5 -2.24276 0.00185 0.00947 0.00000 0.00947 -2.23329 D6 -0.06981 0.00079 0.00522 0.00000 0.00521 -0.06460 D7 -2.06346 -0.00081 -0.00447 0.00000 -0.00447 -2.06793 D8 -0.01549 -0.00032 -0.00294 0.00000 -0.00293 -0.01842 D9 2.15747 -0.00138 -0.00719 0.00000 -0.00719 2.15027 D10 0.02425 -0.00007 -0.00025 0.00000 -0.00025 0.02400 D11 -3.10128 0.00008 0.00078 0.00000 0.00079 -3.10049 D12 -1.97324 -0.00017 0.00151 0.00000 0.00158 -1.97166 D13 1.18442 -0.00002 0.00254 0.00000 0.00262 1.18703 D14 2.05461 -0.00018 -0.00355 0.00000 -0.00361 2.05099 D15 -1.07092 -0.00003 -0.00252 0.00000 -0.00257 -1.07350 D16 0.02357 -0.00008 -0.00020 0.00000 -0.00020 0.02337 D17 2.06886 0.00073 0.00389 0.00000 0.00388 2.07274 D18 -1.99640 -0.00119 -0.00557 0.00000 -0.00556 -2.00196 D19 -2.02821 -0.00073 -0.00524 0.00000 -0.00523 -2.03344 D20 0.01707 0.00008 -0.00115 0.00000 -0.00115 0.01593 D21 2.23500 -0.00185 -0.01061 0.00000 -0.01059 2.22441 D22 2.08872 0.00063 0.00430 0.00000 0.00429 2.09301 D23 -2.14918 0.00144 0.00839 0.00000 0.00837 -2.14081 D24 0.06875 -0.00049 -0.00107 0.00000 -0.00107 0.06768 D25 -0.02426 0.00006 0.00028 0.00000 0.00028 -0.02398 D26 3.10218 0.00004 0.00042 0.00000 0.00044 3.10262 D27 -2.05010 -0.00010 -0.00132 0.00000 -0.00130 -2.05141 D28 1.07633 -0.00013 -0.00118 0.00000 -0.00114 1.07519 D29 1.96872 0.00049 0.00342 0.00000 0.00339 1.97212 D30 -1.18803 0.00047 0.00357 0.00000 0.00356 -1.18447 D31 3.12614 0.00002 0.00033 0.00000 0.00032 3.12646 D32 -0.01095 -0.00010 -0.00092 0.00000 -0.00092 -0.01187 D33 0.00591 0.00011 0.00083 0.00000 0.00083 0.00674 D34 -3.13118 -0.00001 -0.00042 0.00000 -0.00041 -3.13159 Item Value Threshold Converged? Maximum Force 1.282994 0.000450 NO RMS Force 0.152550 0.000300 NO Maximum Displacement 0.534744 0.001800 NO RMS Displacement 0.112830 0.001200 NO Predicted change in Energy=-1.771885D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010732 0.001777 -0.024919 2 6 0 -0.026870 -0.001309 1.530865 3 6 0 1.529424 -0.003900 1.582865 4 6 0 1.506398 0.034534 0.068203 5 6 0 2.590112 0.099190 -0.828682 6 17 0 3.930879 0.150052 -1.003283 7 1 0 1.849280 0.121240 -2.183256 8 1 0 1.973498 0.871053 2.080813 9 1 0 1.948071 -0.926002 2.018777 10 17 0 -0.789810 1.458034 2.279736 11 1 0 -0.500611 -0.869322 1.986415 12 1 0 -0.428158 -0.914499 -0.464815 13 1 0 -0.479225 0.878290 -0.486362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555871 0.000000 3 C 2.226451 1.557165 0.000000 4 C 1.520339 2.119334 1.515325 0.000000 5 C 2.723952 3.525076 2.636522 1.408197 0.000000 6 Cl 4.063924 4.701978 3.532542 2.653212 1.353044 7 H 2.851725 4.162890 3.781751 2.279069 1.544082 8 H 3.021078 2.250540 1.100316 2.229023 3.072644 9 H 2.978990 2.234616 1.102523 2.218658 3.093745 10 Cl 2.835328 1.809024 2.828733 3.491390 4.788800 11 H 2.245943 1.088762 2.243401 2.919688 4.291312 12 H 1.098779 2.231073 2.975620 2.219748 3.204672 13 H 1.095759 2.246670 3.015730 2.227592 3.185123 6 7 8 9 10 6 Cl 0.000000 7 H 2.392953 0.000000 8 H 3.723282 4.331273 0.000000 9 H 3.771242 4.331692 1.798305 0.000000 10 Cl 5.896943 5.354448 2.831959 3.639742 0.000000 11 H 5.442015 4.887674 3.026389 2.449552 2.363527 12 H 4.519339 3.035213 3.928914 3.437271 3.645856 13 H 4.499617 2.979011 3.550533 3.927207 2.843214 11 12 13 11 H 0.000000 12 H 2.452717 0.000000 13 H 3.028074 1.793645 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.654701 1.330377 0.115842 2 6 0 1.558577 0.181644 0.648904 3 6 0 0.341756 -0.786588 0.730338 4 6 0 -0.501026 0.344458 0.176567 5 6 0 -1.871428 0.345876 -0.147494 6 17 0 -3.036185 -0.340485 -0.202056 7 1 0 -2.050570 1.791537 -0.659514 8 1 0 0.424275 -1.681835 0.095973 9 1 0 0.095318 -1.088941 1.761555 10 17 0 2.853406 -0.351935 -0.496208 11 1 0 2.047396 0.382073 1.600895 12 1 0 0.576893 2.178660 0.809872 13 1 0 0.918461 1.695031 -0.883231 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9411985 0.6949893 0.6709817 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 399.7457392346 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.22D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999883 0.012525 -0.004087 0.007818 Ang= 1.76 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.29410312 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0036 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 0.008308935 0.000268862 -0.002204222 2 6 0.001452009 -0.000477761 0.002951865 3 6 -0.004296043 -0.000454965 0.003096110 4 6 0.074218149 0.002966835 -0.026014537 5 6 -0.568273993 -0.018925207 -0.004602470 6 17 0.464465148 0.016764383 -0.035301415 7 1 0.030211187 -0.001064992 0.060832793 8 1 -0.001202052 -0.003436986 -0.000222424 9 1 -0.000680065 0.003512360 0.001005516 10 17 -0.001820769 0.000071660 0.000676525 11 1 -0.001621593 0.000172301 0.000641522 12 1 -0.000651911 0.002085841 -0.000480408 13 1 -0.000109000 -0.001482332 -0.000378855 ------------------------------------------------------------------- Cartesian Forces: Max 0.568273993 RMS 0.118919575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.465436403 RMS 0.056799253 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.163 exceeds DXMaxT= 0.505 scaled by 0.868 Quartic linear search produced a step of 1.73548. Iteration 1 RMS(Cart)= 0.07974991 RMS(Int)= 0.06978144 Iteration 2 RMS(Cart)= 0.08769271 RMS(Int)= 0.02337226 Iteration 3 RMS(Cart)= 0.04020534 RMS(Int)= 0.00158601 Iteration 4 RMS(Cart)= 0.00221718 RMS(Int)= 0.00008879 Iteration 5 RMS(Cart)= 0.00000641 RMS(Int)= 0.00008860 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94017 0.00201 -0.01565 0.00000 -0.01562 2.92455 R2 2.87302 -0.00506 0.00259 0.00000 0.00258 2.87560 R3 2.07639 -0.00130 0.00769 0.00000 0.00769 2.08408 R4 2.07069 -0.00098 0.00758 0.00000 0.00758 2.07827 R5 2.94261 -0.00050 -0.01024 0.00000 -0.01023 2.93239 R6 3.41856 0.00111 0.00555 0.00000 0.00555 3.42411 R7 2.05746 0.00084 -0.00572 0.00000 -0.00572 2.05174 R8 2.86355 0.00608 -0.02127 0.00000 -0.02131 2.84224 R9 2.07930 -0.00332 0.01774 0.00000 0.01774 2.09704 R10 2.08347 -0.00280 0.01585 0.00000 0.01585 2.09932 R11 2.66111 -0.07012 0.17021 0.00000 0.17021 2.83132 R12 2.55688 0.46544 0.58594 0.00000 0.58594 3.14282 R13 2.91789 -0.06788 -0.43078 0.00000 -0.43078 2.48711 A1 1.51992 0.00349 -0.02364 0.00000 -0.02349 1.49643 A2 1.97657 -0.00058 0.00438 0.00000 0.00464 1.98122 A3 2.00231 -0.00051 0.00265 0.00000 0.00284 2.00515 A4 2.00599 -0.00068 0.02118 0.00000 0.02106 2.02705 A5 2.02106 -0.00078 0.01744 0.00000 0.01729 2.03836 A6 1.91349 -0.00037 -0.01969 0.00000 -0.01999 1.89351 A7 1.59383 -0.00214 0.02133 0.00000 0.02128 1.61511 A8 2.00063 0.00035 -0.00036 0.00000 -0.00029 2.00033 A9 2.00919 0.00078 -0.00190 0.00000 -0.00188 2.00731 A10 1.99218 0.00157 -0.00747 0.00000 -0.00758 1.98460 A11 2.00378 0.00116 -0.00555 0.00000 -0.00563 1.99814 A12 1.86129 -0.00150 -0.00383 0.00000 -0.00394 1.85735 A13 1.52217 0.00073 -0.01771 0.00000 -0.01770 1.50447 A14 2.00111 -0.00032 0.00843 0.00000 0.00857 2.00967 A15 1.97588 -0.00013 0.01055 0.00000 0.01064 1.98652 A16 2.02452 0.00033 0.01275 0.00000 0.01279 2.03731 A17 2.00665 0.00066 0.01423 0.00000 0.01431 2.02096 A18 1.91015 -0.00093 -0.02359 0.00000 -0.02366 1.88649 A19 1.64671 -0.00208 0.02005 0.00000 0.01993 1.66664 A20 2.38902 -0.01191 0.05924 0.00000 0.05930 2.44832 A21 2.24733 0.01399 -0.07930 0.00000 -0.07924 2.16809 A22 2.58018 -0.03998 0.49739 0.00000 0.49739 3.07757 A23 1.76212 0.01607 -0.44079 0.00000 -0.44079 1.32133 A24 1.94088 0.02391 -0.05659 0.00000 -0.05659 1.88429 D1 -0.02330 0.00008 0.00054 0.00000 0.00054 -0.02276 D2 2.02621 0.00082 0.00320 0.00000 0.00323 2.02944 D3 -2.08828 -0.00029 -0.00419 0.00000 -0.00419 -2.09248 D4 2.00039 0.00082 0.01377 0.00000 0.01375 2.01414 D5 -2.23329 0.00157 0.01644 0.00000 0.01644 -2.21685 D6 -0.06460 0.00045 0.00904 0.00000 0.00902 -0.05558 D7 -2.06793 -0.00068 -0.00776 0.00000 -0.00776 -2.07568 D8 -0.01842 0.00007 -0.00509 0.00000 -0.00506 -0.02349 D9 2.15027 -0.00105 -0.01249 0.00000 -0.01249 2.13779 D10 0.02400 -0.00014 -0.00043 0.00000 -0.00043 0.02357 D11 -3.10049 -0.00024 0.00138 0.00000 0.00140 -3.09909 D12 -1.97166 -0.00109 0.00274 0.00000 0.00294 -1.96873 D13 1.18703 -0.00119 0.00454 0.00000 0.00477 1.19180 D14 2.05099 0.00094 -0.00627 0.00000 -0.00646 2.04453 D15 -1.07350 0.00083 -0.00447 0.00000 -0.00463 -1.07813 D16 0.02337 -0.00017 -0.00035 0.00000 -0.00036 0.02301 D17 2.07274 0.00050 0.00674 0.00000 0.00671 2.07945 D18 -2.00196 -0.00120 -0.00965 0.00000 -0.00962 -2.01158 D19 -2.03344 0.00013 -0.00908 0.00000 -0.00903 -2.04247 D20 0.01593 0.00080 -0.00199 0.00000 -0.00196 0.01397 D21 2.22441 -0.00090 -0.01838 0.00000 -0.01830 2.20612 D22 2.09301 -0.00011 0.00745 0.00000 0.00741 2.10041 D23 -2.14081 0.00056 0.01453 0.00000 0.01447 -2.12633 D24 0.06768 -0.00114 -0.00185 0.00000 -0.00186 0.06582 D25 -0.02398 0.00012 0.00048 0.00000 0.00049 -0.02349 D26 3.10262 -0.00015 0.00077 0.00000 0.00085 3.10347 D27 -2.05141 0.00004 -0.00226 0.00000 -0.00222 -2.05363 D28 1.07519 -0.00023 -0.00198 0.00000 -0.00187 1.07333 D29 1.97212 0.00043 0.00589 0.00000 0.00580 1.97792 D30 -1.18447 0.00017 0.00618 0.00000 0.00616 -1.17831 D31 3.12646 -0.00003 0.00056 0.00000 0.00054 3.12700 D32 -0.01187 -0.00000 -0.00160 0.00000 -0.00162 -0.01349 D33 0.00674 0.00008 0.00144 0.00000 0.00146 0.00820 D34 -3.13159 0.00011 -0.00072 0.00000 -0.00070 -3.13229 Item Value Threshold Converged? Maximum Force 0.465436 0.000450 NO RMS Force 0.056799 0.000300 NO Maximum Displacement 1.079370 0.001800 NO RMS Displacement 0.197640 0.001200 NO Predicted change in Energy=-2.170150D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018403 0.004332 -0.052652 2 6 0 -0.058739 -0.002798 1.494413 3 6 0 1.489161 -0.008971 1.603506 4 6 0 1.495354 0.032614 0.100043 5 6 0 2.736865 0.100453 -0.735937 6 17 0 4.171613 0.174447 -1.573764 7 1 0 1.754745 0.100966 -1.612078 8 1 0 1.928334 0.864331 2.128781 9 1 0 1.902841 -0.931810 2.063242 10 17 0 -0.835565 1.456714 2.235739 11 1 0 -0.544486 -0.867106 1.936955 12 1 0 -0.443914 -0.905479 -0.508125 13 1 0 -0.485551 0.881445 -0.523764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547607 0.000000 3 C 2.239595 1.551752 0.000000 4 C 1.521702 2.088235 1.504050 0.000000 5 C 2.840355 3.577781 2.653625 1.498270 0.000000 6 Cl 4.460824 5.228862 4.162239 3.159764 1.663109 7 H 2.363302 3.598579 3.228405 1.733007 1.316124 8 H 3.047628 2.258936 1.109704 2.234951 3.073083 9 H 3.007416 2.243753 1.110910 2.224930 3.097832 10 Cl 2.830883 1.811960 2.819983 3.467339 4.840718 11 H 2.234884 1.085736 2.232332 2.888718 4.341403 12 H 1.102847 2.230101 2.999915 2.238448 3.343822 13 H 1.099773 2.244346 3.036051 2.243576 3.322489 6 7 8 9 10 6 Cl 0.000000 7 H 2.418288 0.000000 8 H 4.383729 3.821896 0.000000 9 H 4.427070 3.820542 1.797518 0.000000 10 Cl 6.420931 4.832541 2.828691 3.637811 0.000000 11 H 5.970893 4.338117 3.024816 2.451437 2.360961 12 H 4.858489 2.658146 3.963970 3.481362 3.641721 13 H 4.826129 2.610077 3.586521 3.960418 2.840475 11 12 13 11 H 0.000000 12 H 2.447448 0.000000 13 H 3.019278 1.787477 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.741594 1.299512 0.119444 2 6 0 1.696002 0.193422 0.630090 3 6 0 0.540353 -0.831483 0.778344 4 6 0 -0.355951 0.253252 0.247157 5 6 0 -1.823314 0.085684 -0.004991 6 17 0 -3.443143 -0.200577 -0.250224 7 1 0 -1.572362 1.327891 -0.360138 8 1 0 0.638755 -1.746140 0.157728 9 1 0 0.350525 -1.145011 1.827051 10 17 0 2.969552 -0.311046 -0.555988 11 1 0 2.213495 0.425155 1.556007 12 1 0 0.668630 2.165622 0.798267 13 1 0 0.959914 1.667763 -0.893585 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1882508 0.5937453 0.5829194 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 381.5565883579 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999822 -0.016955 -0.006958 0.004560 Ang= -2.16 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.35060935 A.U. after 14 cycles NFock= 14 Conv=0.93D-08 -V/T= 2.0046 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 0.003084743 0.000851913 -0.008200605 2 6 -0.002527020 0.001413512 0.013096829 3 6 -0.008138467 -0.000940672 0.013078621 4 6 0.145054727 0.003595866 0.003929157 5 6 -0.222845876 -0.006056939 -0.035573294 6 17 0.026163750 0.000375142 0.013036231 7 1 0.067688306 0.001918623 0.008390355 8 1 -0.004438987 -0.006735850 -0.005420856 9 1 -0.003710813 0.006558181 -0.003459759 10 17 -0.002572367 -0.000088160 -0.000528870 11 1 -0.003312884 -0.001663111 0.000285016 12 1 0.002820682 0.002798885 0.000622157 13 1 0.002734204 -0.002027391 0.000745017 ------------------------------------------------------------------- Cartesian Forces: Max 0.222845876 RMS 0.044792946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099165143 RMS 0.020936068 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01124 0.02872 0.03010 0.03010 Eigenvalues --- 0.04123 0.04959 0.04979 0.05119 0.05961 Eigenvalues --- 0.06273 0.06705 0.06895 0.07232 0.07447 Eigenvalues --- 0.08366 0.10935 0.16584 0.20275 0.22532 Eigenvalues --- 0.25264 0.25612 0.25682 0.26109 0.29085 Eigenvalues --- 0.29552 0.34211 0.34221 0.34550 0.34573 Eigenvalues --- 0.34656 0.56032 1.03757 RFO step: Lambda=-8.91192900D-02 EMin= 3.23814691D-03 Quartic linear search produced a step of -0.36954. Iteration 1 RMS(Cart)= 0.05902292 RMS(Int)= 0.03740465 Iteration 2 RMS(Cart)= 0.07704198 RMS(Int)= 0.00824452 Iteration 3 RMS(Cart)= 0.01237053 RMS(Int)= 0.00016164 Iteration 4 RMS(Cart)= 0.00018831 RMS(Int)= 0.00007762 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92455 0.00563 0.00577 0.01254 0.01834 2.94289 R2 2.87560 -0.00226 -0.00095 -0.00916 -0.01007 2.86553 R3 2.08408 -0.00365 -0.00284 -0.00659 -0.00943 2.07465 R4 2.07827 -0.00310 -0.00280 -0.00543 -0.00824 2.07003 R5 2.93239 0.00164 0.00378 0.00392 0.00766 2.94004 R6 3.42411 0.00082 -0.00205 0.00246 0.00041 3.42451 R7 2.05174 0.00292 0.00211 0.00505 0.00716 2.05891 R8 2.84224 0.01168 0.00787 0.02572 0.03357 2.87581 R9 2.09704 -0.00962 -0.00656 -0.01712 -0.02367 2.07336 R10 2.09932 -0.00826 -0.00586 -0.01479 -0.02065 2.07867 R11 2.83132 -0.09917 -0.06290 -0.12088 -0.18378 2.64754 R12 3.14282 0.01602 -0.21653 0.09938 -0.11715 3.02567 R13 2.48711 -0.05610 0.15919 -0.27172 -0.11253 2.37458 A1 1.49643 0.00894 0.00868 0.02336 0.03214 1.52857 A2 1.98122 -0.00200 -0.00172 -0.00051 -0.00208 1.97914 A3 2.00515 -0.00179 -0.00105 0.00020 -0.00073 2.00442 A4 2.02705 -0.00343 -0.00778 -0.01274 -0.02070 2.00635 A5 2.03836 -0.00299 -0.00639 -0.01045 -0.01702 2.02134 A6 1.89351 0.00187 0.00739 0.00294 0.01012 1.90363 A7 1.61511 -0.00679 -0.00786 -0.01870 -0.02656 1.58854 A8 2.00033 0.00063 0.00011 -0.00251 -0.00224 1.99809 A9 2.00731 0.00165 0.00069 0.00110 0.00190 2.00921 A10 1.98460 0.00406 0.00280 0.01321 0.01587 2.00047 A11 1.99814 0.00296 0.00208 0.01069 0.01269 2.01083 A12 1.85735 -0.00230 0.00146 -0.00368 -0.00240 1.85495 A13 1.50447 0.00587 0.00654 0.01524 0.02171 1.52618 A14 2.00967 -0.00204 -0.00317 -0.00504 -0.00816 2.00151 A15 1.98652 -0.00183 -0.00393 -0.00589 -0.00978 1.97674 A16 2.03731 -0.00207 -0.00473 -0.00558 -0.01028 2.02703 A17 2.02096 -0.00153 -0.00529 -0.00370 -0.00891 2.01204 A18 1.88649 0.00172 0.00874 0.00509 0.01377 1.90026 A19 1.66664 -0.00802 -0.00736 -0.01983 -0.02722 1.63941 A20 2.44832 -0.02785 -0.02191 -0.06764 -0.08953 2.35878 A21 2.16809 0.03587 0.02928 0.08745 0.11675 2.28484 A22 3.07757 -0.08344 -0.18380 -0.24986 -0.43366 2.64391 A23 1.32133 0.09003 0.16289 0.26754 0.43043 1.75176 A24 1.88429 -0.00659 0.02091 -0.01769 0.00323 1.88751 D1 -0.02276 0.00013 -0.00020 0.00140 0.00121 -0.02155 D2 2.02944 0.00126 -0.00119 0.00560 0.00444 2.03388 D3 -2.09248 0.00001 0.00155 -0.00079 0.00077 -2.09170 D4 2.01414 0.00011 -0.00508 -0.00217 -0.00724 2.00690 D5 -2.21685 0.00124 -0.00608 0.00203 -0.00401 -2.22086 D6 -0.05558 -0.00001 -0.00333 -0.00435 -0.00767 -0.06325 D7 -2.07568 -0.00060 0.00287 0.00168 0.00451 -2.07117 D8 -0.02349 0.00053 0.00187 0.00588 0.00775 -0.01574 D9 2.13779 -0.00072 0.00461 -0.00051 0.00408 2.14187 D10 0.02357 -0.00023 0.00016 -0.00165 -0.00149 0.02208 D11 -3.09909 -0.00058 -0.00052 -0.00225 -0.00284 -3.10193 D12 -1.96873 -0.00202 -0.00108 -0.01111 -0.01201 -1.98074 D13 1.19180 -0.00237 -0.00176 -0.01170 -0.01337 1.17843 D14 2.04453 0.00196 0.00239 0.00914 0.01145 2.05597 D15 -1.07813 0.00160 0.00171 0.00855 0.01009 -1.06804 D16 0.02301 -0.00024 0.00013 -0.00168 -0.00154 0.02148 D17 2.07945 0.00001 -0.00248 -0.00124 -0.00374 2.07571 D18 -2.01158 -0.00099 0.00356 -0.00375 -0.00017 -2.01175 D19 -2.04247 0.00144 0.00334 0.00715 0.01059 -2.03189 D20 0.01397 0.00168 0.00072 0.00759 0.00838 0.02234 D21 2.20612 0.00069 0.00676 0.00507 0.01196 2.21808 D22 2.10041 -0.00116 -0.00274 -0.00738 -0.01018 2.09023 D23 -2.12633 -0.00092 -0.00535 -0.00694 -0.01239 -2.13872 D24 0.06582 -0.00191 0.00069 -0.00945 -0.00881 0.05701 D25 -0.02349 0.00019 -0.00018 0.00156 0.00139 -0.02210 D26 3.10347 -0.00038 -0.00031 -0.00004 -0.00038 3.10308 D27 -2.05363 -0.00025 0.00082 0.00019 0.00107 -2.05256 D28 1.07333 -0.00082 0.00069 -0.00141 -0.00070 1.07263 D29 1.97792 0.00086 -0.00214 0.00205 -0.00011 1.97781 D30 -1.17831 0.00028 -0.00228 0.00044 -0.00188 -1.18019 D31 3.12700 -0.00007 -0.00020 -0.00065 -0.00088 3.12612 D32 -0.01349 0.00007 0.00060 0.00107 0.00164 -0.01185 D33 0.00820 0.00007 -0.00054 0.00004 -0.00047 0.00774 D34 -3.13229 0.00022 0.00026 0.00176 0.00205 -3.13024 Item Value Threshold Converged? Maximum Force 0.099165 0.000450 NO RMS Force 0.020936 0.000300 NO Maximum Displacement 0.668764 0.001800 NO RMS Displacement 0.127749 0.001200 NO Predicted change in Energy=-5.399904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018365 0.003798 -0.024470 2 6 0 -0.044437 -0.002489 1.532611 3 6 0 1.510439 -0.005419 1.586250 4 6 0 1.495076 0.033442 0.065011 5 6 0 2.543788 0.096834 -0.861829 6 17 0 4.103130 0.158729 -1.219869 7 1 0 1.894291 0.114387 -1.937386 8 1 0 1.953150 0.864344 2.087565 9 1 0 1.928082 -0.921877 2.028567 10 17 0 -0.822712 1.455179 2.276565 11 1 0 -0.526010 -0.869520 1.983623 12 1 0 -0.438215 -0.906948 -0.471187 13 1 0 -0.485960 0.878677 -0.489091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557311 0.000000 3 C 2.220752 1.555803 0.000000 4 C 1.516373 2.127261 1.521812 0.000000 5 C 2.697119 3.527338 2.659202 1.401017 0.000000 6 Cl 4.294147 4.980406 3.824042 2.910079 1.601115 7 H 2.707347 3.976581 3.546505 2.043408 1.256573 8 H 3.014647 2.247160 1.097177 2.234044 3.104327 9 H 2.976657 2.232057 1.099985 2.226136 3.125900 10 Cl 2.836943 1.812175 2.837865 3.504918 4.798744 11 H 2.247849 1.089526 2.247599 2.929369 4.295824 12 H 1.097856 2.233453 2.973727 2.215729 3.170571 13 H 1.095414 2.249149 3.012353 2.223950 3.151124 6 7 8 9 10 6 Cl 0.000000 7 H 2.322879 0.000000 8 H 4.007421 4.094646 0.000000 9 H 4.055968 4.099239 1.787371 0.000000 10 Cl 6.178168 5.190107 2.844331 3.644005 0.000000 11 H 5.722639 4.711713 3.027098 2.455063 2.361794 12 H 4.724405 2.938272 3.924705 3.442144 3.643848 13 H 4.702351 2.889168 3.548044 3.925328 2.845103 11 12 13 11 H 0.000000 12 H 2.456665 0.000000 13 H 3.028549 1.786353 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.711180 1.312909 0.096133 2 6 0 1.631881 0.181645 0.641817 3 6 0 0.419470 -0.786160 0.759876 4 6 0 -0.442096 0.333194 0.193604 5 6 0 -1.806413 0.370437 -0.122781 6 17 0 -3.250082 -0.316650 -0.208238 7 1 0 -1.906644 1.546596 -0.553571 8 1 0 0.496440 -1.693632 0.148021 9 1 0 0.193125 -1.074367 1.797022 10 17 0 2.920484 -0.359785 -0.511584 11 1 0 2.137405 0.408853 1.579841 12 1 0 0.640888 2.179304 0.766735 13 1 0 0.957820 1.660474 -0.912975 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9953009 0.6400509 0.6216239 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 388.2876760203 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.021245 0.003789 -0.001376 Ang= 2.48 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.43672504 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0043 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 0.002476219 0.000166775 -0.003332320 2 6 -0.000072924 0.000211293 0.001844022 3 6 -0.005616162 -0.000571542 0.000575392 4 6 0.088129777 0.002627268 -0.004051588 5 6 -0.195169988 -0.004426276 -0.051867376 6 17 0.076492874 0.001983182 0.011067363 7 1 0.036723118 -0.000445165 0.046918697 8 1 -0.000625929 -0.001539928 -0.000903457 9 1 -0.000378728 0.002079733 -0.000102753 10 17 -0.000679179 -0.000765801 0.000024461 11 1 -0.000872081 0.000312306 0.000016074 12 1 -0.000427105 0.001112885 -0.000242037 13 1 0.000020107 -0.000744729 0.000053522 ------------------------------------------------------------------- Cartesian Forces: Max 0.195169988 RMS 0.038625075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072099061 RMS 0.016522109 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.61D-02 DEPred=-5.40D-02 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.81D-01 DXNew= 8.4853D-01 2.0440D+00 Trust test= 1.59D+00 RLast= 6.81D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01134 0.02802 0.03010 0.03010 Eigenvalues --- 0.04267 0.05078 0.05085 0.05173 0.05917 Eigenvalues --- 0.06052 0.06119 0.06803 0.07255 0.07440 Eigenvalues --- 0.08540 0.09087 0.10695 0.19231 0.22843 Eigenvalues --- 0.25259 0.25618 0.25671 0.26143 0.29325 Eigenvalues --- 0.29565 0.34211 0.34256 0.34550 0.34624 Eigenvalues --- 0.34698 0.53149 1.07997 RFO step: Lambda=-4.76925565D-02 EMin= 3.23927669D-03 Quartic linear search produced a step of 0.61372. Iteration 1 RMS(Cart)= 0.05736144 RMS(Int)= 0.05008270 Iteration 2 RMS(Cart)= 0.05028007 RMS(Int)= 0.02253093 Iteration 3 RMS(Cart)= 0.02137174 RMS(Int)= 0.00018606 Iteration 4 RMS(Cart)= 0.00020465 RMS(Int)= 0.00006625 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94289 0.00025 0.01125 -0.00873 0.00255 2.94544 R2 2.86553 -0.00046 -0.00618 0.00390 -0.00225 2.86328 R3 2.07465 -0.00066 -0.00579 0.00213 -0.00365 2.07099 R4 2.07003 -0.00063 -0.00505 0.00165 -0.00340 2.06663 R5 2.94004 0.00015 0.00470 -0.00317 0.00150 2.94154 R6 3.42451 -0.00031 0.00025 -0.00227 -0.00202 3.42249 R7 2.05891 0.00014 0.00440 -0.00300 0.00140 2.06030 R8 2.87581 0.00116 0.02060 -0.01247 0.00811 2.88392 R9 2.07336 -0.00189 -0.01453 0.00459 -0.00994 2.06342 R10 2.07867 -0.00192 -0.01267 0.00290 -0.00977 2.06890 R11 2.64754 -0.06552 -0.11279 -0.07099 -0.18378 2.46376 R12 3.02567 0.07210 -0.07190 0.08461 0.01271 3.03838 R13 2.37458 -0.05915 -0.06906 -0.50408 -0.57315 1.80143 A1 1.52857 0.00183 0.01973 -0.00791 0.01190 1.54047 A2 1.97914 -0.00038 -0.00128 -0.00304 -0.00425 1.97489 A3 2.00442 -0.00032 -0.00045 -0.00383 -0.00416 2.00026 A4 2.00635 -0.00034 -0.01270 0.01341 0.00059 2.00695 A5 2.02134 -0.00040 -0.01044 0.01007 -0.00050 2.02084 A6 1.90363 -0.00013 0.00621 -0.00790 -0.00188 1.90175 A7 1.58854 -0.00148 -0.01630 0.00660 -0.00971 1.57884 A8 1.99809 0.00028 -0.00137 0.00431 0.00307 2.00117 A9 2.00921 0.00046 0.00117 0.00344 0.00469 2.01390 A10 2.00047 0.00096 0.00974 -0.00385 0.00579 2.00626 A11 2.01083 0.00085 0.00779 -0.00219 0.00554 2.01637 A12 1.85495 -0.00092 -0.00147 -0.00641 -0.00803 1.84692 A13 1.52618 0.00133 0.01332 -0.00444 0.00882 1.53500 A14 2.00151 -0.00035 -0.00501 0.00346 -0.00151 2.00000 A15 1.97674 -0.00017 -0.00600 0.00543 -0.00051 1.97623 A16 2.02703 -0.00041 -0.00631 0.00277 -0.00351 2.02352 A17 2.01204 -0.00015 -0.00547 0.00445 -0.00096 2.01108 A18 1.90026 -0.00008 0.00845 -0.00934 -0.00095 1.89931 A19 1.63941 -0.00168 -0.01671 0.00582 -0.01092 1.62849 A20 2.35878 -0.01415 -0.05495 -0.02186 -0.07679 2.28200 A21 2.28484 0.01583 0.07165 0.01603 0.08770 2.37254 A22 2.64391 -0.06200 -0.26615 -0.11917 -0.38532 2.25859 A23 1.75176 0.03954 0.26416 -0.00563 0.25853 2.01029 A24 1.88751 0.02246 0.00198 0.12480 0.12678 2.01430 D1 -0.02155 0.00012 0.00074 0.00144 0.00218 -0.01937 D2 2.03388 0.00049 0.00273 0.00168 0.00443 2.03831 D3 -2.09170 -0.00017 0.00048 -0.00061 -0.00012 -2.09182 D4 2.00690 0.00053 -0.00444 0.01206 0.00760 2.01450 D5 -2.22086 0.00090 -0.00246 0.01230 0.00985 -2.21101 D6 -0.06325 0.00024 -0.00471 0.01001 0.00530 -0.05795 D7 -2.07117 -0.00029 0.00277 -0.00514 -0.00239 -2.07356 D8 -0.01574 0.00008 0.00475 -0.00490 -0.00014 -0.01588 D9 2.14187 -0.00058 0.00250 -0.00718 -0.00469 2.13718 D10 0.02208 -0.00013 -0.00091 -0.00140 -0.00229 0.01979 D11 -3.10193 -0.00030 -0.00174 -0.00094 -0.00282 -3.10475 D12 -1.98074 -0.00055 -0.00737 0.00364 -0.00356 -1.98430 D13 1.17843 -0.00072 -0.00821 0.00410 -0.00408 1.17435 D14 2.05597 0.00038 0.00702 -0.00787 -0.00088 2.05509 D15 -1.06804 0.00021 0.00619 -0.00740 -0.00140 -1.06944 D16 0.02148 -0.00013 -0.00094 -0.00132 -0.00224 0.01923 D17 2.07571 0.00001 -0.00230 0.00024 -0.00208 2.07363 D18 -2.01175 -0.00055 -0.00010 -0.00508 -0.00516 -2.01690 D19 -2.03189 0.00009 0.00650 -0.00866 -0.00208 -2.03397 D20 0.02234 0.00023 0.00514 -0.00711 -0.00192 0.02042 D21 2.21808 -0.00033 0.00734 -0.01243 -0.00499 2.21308 D22 2.09023 -0.00018 -0.00625 0.00560 -0.00069 2.08954 D23 -2.13872 -0.00005 -0.00760 0.00716 -0.00053 -2.13925 D24 0.05701 -0.00060 -0.00541 0.00184 -0.00361 0.05340 D25 -0.02210 0.00013 0.00085 0.00144 0.00229 -0.01982 D26 3.10308 -0.00017 -0.00024 0.00042 0.00011 3.10320 D27 -2.05256 -0.00010 0.00066 -0.00067 0.00006 -2.05250 D28 1.07263 -0.00040 -0.00043 -0.00169 -0.00212 1.07051 D29 1.97781 0.00058 -0.00007 0.00604 0.00597 1.98377 D30 -1.18019 0.00028 -0.00116 0.00503 0.00379 -1.17640 D31 3.12612 0.00004 -0.00054 0.00170 0.00111 3.12723 D32 -0.01185 0.00005 0.00100 -0.00063 0.00032 -0.01154 D33 0.00774 0.00013 -0.00029 0.00262 0.00239 0.01012 D34 -3.13024 0.00015 0.00126 0.00029 0.00160 -3.12864 Item Value Threshold Converged? Maximum Force 0.072099 0.000450 NO RMS Force 0.016522 0.000300 NO Maximum Displacement 0.605263 0.001800 NO RMS Displacement 0.105142 0.001200 NO Predicted change in Energy=-6.377888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023038 0.003475 -0.037113 2 6 0 -0.009363 -0.002434 1.521476 3 6 0 1.547231 0.000580 1.520348 4 6 0 1.491448 0.035607 -0.004335 5 6 0 2.362570 0.094406 -0.972576 6 17 0 3.967965 0.144770 -0.899578 7 1 0 1.992271 0.112130 -1.850813 8 1 0 2.000292 0.869612 2.001802 9 1 0 1.981117 -0.907828 1.950647 10 17 0 -0.775602 1.447863 2.289342 11 1 0 -0.477223 -0.868741 1.989767 12 1 0 -0.457617 -0.905816 -0.467670 13 1 0 -0.507798 0.875514 -0.484938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558661 0.000000 3 C 2.211660 1.556597 0.000000 4 C 1.515182 2.140556 1.526105 0.000000 5 C 2.564076 3.443217 2.624548 1.303765 0.000000 6 Cl 4.085574 4.658573 3.425899 2.635624 1.607842 7 H 2.713445 3.923264 3.402239 1.914722 0.953276 8 H 3.000206 2.242741 1.091915 2.231383 3.095014 9 H 2.966193 2.228438 1.094815 2.225264 3.113713 10 Cl 2.839895 1.811105 2.842803 3.520644 4.724413 11 H 2.252840 1.090265 2.252662 2.944478 4.215158 12 H 1.095923 2.230187 2.965331 2.213552 3.034606 13 H 1.093613 2.246091 3.001637 2.221127 3.014454 6 7 8 9 10 6 Cl 0.000000 7 H 2.193007 0.000000 8 H 3.579824 3.926383 0.000000 9 H 3.630331 3.935928 1.778279 0.000000 10 Cl 5.862481 5.156179 2.850025 3.641908 0.000000 11 H 5.397704 4.670178 3.026565 2.458962 2.354873 12 H 4.569032 2.991864 3.910467 3.434485 3.638961 13 H 4.553939 2.949358 3.531915 3.912426 2.845335 11 12 13 11 H 0.000000 12 H 2.457795 0.000000 13 H 3.027791 1.782120 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.665518 1.341483 0.083651 2 6 0 1.531917 0.175344 0.648362 3 6 0 0.275884 -0.741569 0.716517 4 6 0 -0.532277 0.414963 0.134876 5 6 0 -1.770469 0.603959 -0.227013 6 17 0 -3.015717 -0.411779 -0.174206 7 1 0 -1.963564 1.470083 -0.575264 8 1 0 0.335481 -1.640472 0.099509 9 1 0 0.007586 -1.031207 1.737666 10 17 0 2.839593 -0.401672 -0.463905 11 1 0 2.020053 0.375280 1.602524 12 1 0 0.612572 2.204304 0.757286 13 1 0 0.958549 1.685584 -0.912199 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7219432 0.7091539 0.6780918 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 398.1884168030 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.21D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999888 0.014096 0.004785 -0.001448 Ang= 1.71 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.46181789 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0037 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 -0.002610506 -0.000480018 0.002893614 2 6 -0.000403957 -0.000279965 -0.001049617 3 6 -0.003602555 -0.000156941 -0.004469386 4 6 -0.013396707 -0.001721667 0.038305472 5 6 -0.019508912 -0.003796212 0.084557772 6 17 0.086065638 0.002404658 0.009139506 7 1 -0.047320064 0.002953500 -0.129760958 8 1 0.001230863 0.001156354 0.000279205 9 1 0.001318515 -0.000476653 0.000575677 10 17 -0.000081622 -0.000088798 0.000353853 11 1 0.000266240 0.000229642 -0.000242789 12 1 -0.001245112 0.000092680 -0.000488535 13 1 -0.000711822 0.000163419 -0.000093813 ------------------------------------------------------------------- Cartesian Forces: Max 0.129760958 RMS 0.030312401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137982428 RMS 0.020049142 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.51D-02 DEPred=-6.38D-02 R= 3.93D-01 Trust test= 3.93D-01 RLast= 7.80D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01136 0.02772 0.03010 0.03010 Eigenvalues --- 0.04305 0.05108 0.05152 0.05220 0.06054 Eigenvalues --- 0.06091 0.06745 0.07237 0.07397 0.07629 Eigenvalues --- 0.08593 0.10623 0.18699 0.22737 0.25095 Eigenvalues --- 0.25613 0.25658 0.26145 0.27867 0.29328 Eigenvalues --- 0.29762 0.34211 0.34255 0.34550 0.34623 Eigenvalues --- 0.34697 0.57444 0.93825 RFO step: Lambda=-4.26988016D-02 EMin= 3.23960406D-03 Quartic linear search produced a step of -0.30467. Iteration 1 RMS(Cart)= 0.06773375 RMS(Int)= 0.02401583 Iteration 2 RMS(Cart)= 0.02812155 RMS(Int)= 0.00056350 Iteration 3 RMS(Cart)= 0.00073655 RMS(Int)= 0.00001219 Iteration 4 RMS(Cart)= 0.00000081 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94544 -0.00147 -0.00078 -0.00181 -0.00259 2.94285 R2 2.86328 0.00468 0.00069 0.00744 0.00812 2.87140 R3 2.07099 0.00061 0.00111 -0.00149 -0.00038 2.07062 R4 2.06663 0.00048 0.00104 -0.00155 -0.00051 2.06612 R5 2.94154 0.00009 -0.00046 0.00074 0.00028 2.94183 R6 3.42249 0.00011 0.00062 -0.00147 -0.00085 3.42164 R7 2.06030 -0.00040 -0.00043 0.00002 -0.00040 2.05990 R8 2.88392 -0.00313 -0.00247 -0.00104 -0.00350 2.88042 R9 2.06342 0.00155 0.00303 -0.00439 -0.00136 2.06206 R10 2.06890 0.00114 0.00298 -0.00513 -0.00215 2.06675 R11 2.46376 0.03971 0.05599 -0.09937 -0.04338 2.42038 R12 3.03838 0.08643 -0.00387 0.04090 0.03702 3.07541 R13 1.80143 0.13798 0.17462 0.22102 0.39564 2.19707 A1 1.54047 -0.00045 -0.00363 0.00875 0.00511 1.54558 A2 1.97489 0.00014 0.00129 -0.00316 -0.00189 1.97300 A3 2.00026 0.00000 0.00127 -0.00390 -0.00262 1.99764 A4 2.00695 0.00052 -0.00018 0.00404 0.00387 2.01082 A5 2.02084 0.00037 0.00015 0.00211 0.00226 2.02310 A6 1.90175 -0.00051 0.00057 -0.00558 -0.00502 1.89674 A7 1.57884 -0.00004 0.00296 -0.00801 -0.00506 1.57378 A8 2.00117 0.00019 -0.00094 0.00312 0.00218 2.00335 A9 2.01390 0.00003 -0.00143 0.00403 0.00261 2.01652 A10 2.00626 -0.00013 -0.00176 0.00436 0.00260 2.00886 A11 2.01637 0.00008 -0.00169 0.00560 0.00391 2.02028 A12 1.84692 -0.00011 0.00245 -0.00770 -0.00525 1.84167 A13 1.53500 0.00159 -0.00269 0.01062 0.00794 1.54294 A14 2.00000 -0.00004 0.00046 0.00102 0.00148 2.00147 A15 1.97623 0.00001 0.00016 0.00206 0.00223 1.97846 A16 2.02352 -0.00067 0.00107 -0.00530 -0.00424 2.01928 A17 2.01108 -0.00054 0.00029 -0.00195 -0.00169 2.00939 A18 1.89931 -0.00010 0.00029 -0.00385 -0.00357 1.89573 A19 1.62849 -0.00110 0.00333 -0.01116 -0.00783 1.62066 A20 2.28200 0.00254 0.02339 -0.05793 -0.03453 2.24746 A21 2.37254 -0.00145 -0.02672 0.06905 0.04233 2.41487 A22 2.25859 -0.01469 0.11739 -0.36430 -0.24691 2.01168 A23 2.01029 0.01349 -0.07877 0.25411 0.17534 2.18564 A24 2.01430 0.00120 -0.03863 0.11019 0.07157 2.08586 D1 -0.01937 0.00012 -0.00067 0.00512 0.00444 -0.01492 D2 2.03831 0.00001 -0.00135 0.00663 0.00527 2.04358 D3 -2.09182 0.00004 0.00004 0.00202 0.00205 -2.08977 D4 2.01450 0.00051 -0.00232 0.01306 0.01073 2.02524 D5 -2.21101 0.00040 -0.00300 0.01457 0.01156 -2.19945 D6 -0.05795 0.00043 -0.00162 0.00996 0.00834 -0.04961 D7 -2.07356 -0.00007 0.00073 -0.00082 -0.00010 -2.07365 D8 -0.01588 -0.00019 0.00004 0.00069 0.00073 -0.01515 D9 2.13718 -0.00015 0.00143 -0.00392 -0.00249 2.13469 D10 0.01979 -0.00010 0.00070 -0.00523 -0.00453 0.01526 D11 -3.10475 -0.00003 0.00086 -0.00464 -0.00382 -3.10857 D12 -1.98430 -0.00014 0.00108 -0.00680 -0.00570 -1.99000 D13 1.17435 -0.00006 0.00124 -0.00621 -0.00500 1.16935 D14 2.05509 -0.00026 0.00027 -0.00460 -0.00432 2.05078 D15 -1.06944 -0.00018 0.00043 -0.00402 -0.00362 -1.07306 D16 0.01923 -0.00007 0.00068 -0.00503 -0.00435 0.01488 D17 2.07363 -0.00004 0.00063 -0.00545 -0.00482 2.06881 D18 -2.01690 -0.00021 0.00157 -0.00815 -0.00659 -2.02350 D19 -2.03397 -0.00023 0.00063 -0.00542 -0.00479 -2.03876 D20 0.02042 -0.00020 0.00058 -0.00585 -0.00526 0.01517 D21 2.21308 -0.00037 0.00152 -0.00854 -0.00703 2.20605 D22 2.08954 -0.00004 0.00021 -0.00331 -0.00310 2.08643 D23 -2.13925 -0.00001 0.00016 -0.00374 -0.00357 -2.14283 D24 0.05340 -0.00017 0.00110 -0.00643 -0.00534 0.04806 D25 -0.01982 0.00012 -0.00070 0.00526 0.00455 -0.01527 D26 3.10320 0.00010 -0.00003 0.00237 0.00229 3.10549 D27 -2.05250 -0.00053 -0.00002 -0.00041 -0.00041 -2.05292 D28 1.07051 -0.00055 0.00065 -0.00330 -0.00267 1.06784 D29 1.98377 0.00083 -0.00182 0.01255 0.01074 1.99451 D30 -1.17640 0.00081 -0.00116 0.00966 0.00848 -1.16792 D31 3.12723 0.00012 -0.00034 0.00213 0.00179 3.12902 D32 -0.01154 0.00005 -0.00010 0.00076 0.00067 -0.01087 D33 0.01012 0.00019 -0.00073 0.00473 0.00400 0.01412 D34 -3.12864 0.00013 -0.00049 0.00336 0.00287 -3.12577 Item Value Threshold Converged? Maximum Force 0.137982 0.000450 NO RMS Force 0.020049 0.000300 NO Maximum Displacement 0.540417 0.001800 NO RMS Displacement 0.093549 0.001200 NO Predicted change in Energy=-3.758050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019070 0.004109 -0.027180 2 6 0 0.008055 -0.004126 1.529851 3 6 0 1.564613 0.005267 1.507422 4 6 0 1.500032 0.035762 -0.015157 5 6 0 2.308963 0.091233 -1.006636 6 17 0 3.887798 0.127924 -0.613601 7 1 0 1.996732 0.117624 -2.126254 8 1 0 2.021768 0.876588 1.979141 9 1 0 2.009886 -0.897327 1.935418 10 17 0 -0.757571 1.439383 2.309958 11 1 0 -0.453579 -0.870692 2.003318 12 1 0 -0.463666 -0.902223 -0.453218 13 1 0 -0.511707 0.875617 -0.466703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557290 0.000000 3 C 2.205234 1.556748 0.000000 4 C 1.519479 2.148170 1.524252 0.000000 5 C 2.527185 3.425936 2.623344 1.280812 0.000000 6 Cl 3.952574 4.434437 3.148170 2.463343 1.627434 7 H 2.912466 4.163744 3.661004 2.170287 1.162640 8 H 2.991917 2.243336 1.091197 2.226302 3.100666 9 H 2.963283 2.229264 1.093675 2.221565 3.118073 10 Cl 2.840353 1.810654 2.844871 3.531724 4.713909 11 H 2.253220 1.090053 2.255286 2.951694 4.197233 12 H 1.095724 2.227479 2.963370 2.219870 2.996781 13 H 1.093342 2.242839 2.994291 2.226284 2.977073 6 7 8 9 10 6 Cl 0.000000 7 H 2.421644 0.000000 8 H 3.280988 4.175036 0.000000 9 H 3.327942 4.186584 1.774493 0.000000 10 Cl 5.643277 5.386391 2.854979 3.641334 0.000000 11 H 5.166533 4.902465 3.030003 2.464544 2.350082 12 H 4.474614 3.145265 3.906139 3.438614 3.633818 13 H 4.465005 3.101762 3.521455 3.907934 2.843963 11 12 13 11 H 0.000000 12 H 2.456759 0.000000 13 H 3.025554 1.778540 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.637390 1.359043 0.117306 2 6 0 1.465303 0.155109 0.656056 3 6 0 0.185140 -0.730693 0.657239 4 6 0 -0.589182 0.462233 0.108881 5 6 0 -1.780836 0.736733 -0.272026 6 17 0 -2.846794 -0.487398 -0.154645 7 1 0 -2.133534 1.765938 -0.681989 8 1 0 0.234454 -1.603455 0.004119 9 1 0 -0.114083 -1.058959 1.656655 10 17 0 2.788528 -0.408858 -0.443709 11 1 0 1.937492 0.306372 1.626815 12 1 0 0.596218 2.199561 0.819050 13 1 0 0.963085 1.732352 -0.857353 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4171392 0.7603325 0.7165576 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 402.1692544875 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999976 -0.005530 0.002934 -0.002909 Ang= -0.79 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.47048331 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0039 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 -0.004992255 -0.000969569 0.005655015 2 6 -0.000174786 -0.000019905 -0.002202539 3 6 -0.001312447 -0.000050497 -0.004120515 4 6 -0.070609151 -0.003000658 0.036170312 5 6 -0.025466004 0.001305371 -0.077957735 6 17 0.086562718 0.002543617 0.001448362 7 1 0.011978466 -0.000890066 0.040895035 8 1 0.001660887 0.001749375 0.000206816 9 1 0.001946986 -0.001167959 0.000359577 10 17 0.000304833 0.000347744 0.000511259 11 1 0.000994535 -0.000199199 -0.000259896 12 1 -0.000723143 -0.000249799 -0.000581704 13 1 -0.000170638 0.000601544 -0.000123988 ------------------------------------------------------------------- Cartesian Forces: Max 0.086562718 RMS 0.023989530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084384708 RMS 0.015515604 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.67D-03 DEPred=-3.76D-02 R= 2.31D-01 Trust test= 2.31D-01 RLast= 5.11D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01138 0.02749 0.03010 0.03010 Eigenvalues --- 0.04320 0.05125 0.05189 0.05265 0.06060 Eigenvalues --- 0.06083 0.06695 0.07218 0.07367 0.08625 Eigenvalues --- 0.10587 0.13182 0.18312 0.22737 0.25074 Eigenvalues --- 0.25613 0.25651 0.26154 0.29326 0.29499 Eigenvalues --- 0.34211 0.34254 0.34550 0.34623 0.34696 Eigenvalues --- 0.38915 0.54543 0.81287 RFO step: Lambda=-3.44216079D-02 EMin= 3.23754542D-03 Quartic linear search produced a step of -0.43888. Iteration 1 RMS(Cart)= 0.08485376 RMS(Int)= 0.01503821 Iteration 2 RMS(Cart)= 0.03076364 RMS(Int)= 0.00131828 Iteration 3 RMS(Cart)= 0.00133631 RMS(Int)= 0.00000729 Iteration 4 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94285 -0.00146 0.00114 -0.00525 -0.00411 2.93875 R2 2.87140 0.00515 -0.00356 0.01829 0.01473 2.88613 R3 2.07062 0.00073 0.00016 0.00268 0.00285 2.07347 R4 2.06612 0.00061 0.00023 0.00251 0.00273 2.06885 R5 2.94183 -0.00042 -0.00012 -0.00197 -0.00209 2.93973 R6 3.42164 0.00037 0.00037 0.00290 0.00327 3.42491 R7 2.05990 -0.00038 0.00018 -0.00120 -0.00103 2.05887 R8 2.88042 -0.00392 0.00154 -0.01297 -0.01144 2.86898 R9 2.06206 0.00218 0.00060 0.00673 0.00733 2.06939 R10 2.06675 0.00190 0.00095 0.00592 0.00687 2.07361 R11 2.42038 0.07385 0.01904 0.16442 0.18346 2.60384 R12 3.07541 0.08438 -0.01625 0.15310 0.13685 3.21226 R13 2.19707 -0.04262 -0.17364 0.13134 -0.04230 2.15477 A1 1.54558 -0.00152 -0.00224 -0.00426 -0.00649 1.53909 A2 1.97300 0.00061 0.00083 0.00451 0.00534 1.97834 A3 1.99764 0.00029 0.00115 0.00251 0.00366 2.00129 A4 2.01082 0.00059 -0.00170 0.00167 -0.00003 2.01079 A5 2.02310 0.00040 -0.00099 0.00114 0.00016 2.02326 A6 1.89674 -0.00041 0.00220 -0.00459 -0.00239 1.89434 A7 1.57378 0.00073 0.00222 0.00185 0.00408 1.57786 A8 2.00335 0.00015 -0.00096 -0.00123 -0.00218 2.00117 A9 2.01652 -0.00017 -0.00115 -0.00224 -0.00340 2.01311 A10 2.00886 -0.00073 -0.00114 -0.00107 -0.00222 2.00665 A11 2.02028 -0.00048 -0.00172 -0.00019 -0.00190 2.01838 A12 1.84167 0.00043 0.00231 0.00238 0.00469 1.84636 A13 1.54294 0.00113 -0.00348 0.00496 0.00147 1.54441 A14 2.00147 0.00026 -0.00065 0.00379 0.00315 2.00462 A15 1.97846 0.00033 -0.00098 0.00476 0.00378 1.98224 A16 2.01928 -0.00070 0.00186 -0.00332 -0.00146 2.01781 A17 2.00939 -0.00069 0.00074 -0.00288 -0.00212 2.00727 A18 1.89573 -0.00013 0.00157 -0.00504 -0.00348 1.89225 A19 1.62066 -0.00035 0.00344 -0.00257 0.00085 1.62151 A20 2.24746 0.01204 0.01516 0.03974 0.05491 2.30237 A21 2.41487 -0.01169 -0.01858 -0.03718 -0.05575 2.35912 A22 2.01168 0.03961 0.10836 0.20964 0.31801 2.32969 A23 2.18564 -0.01919 -0.07696 -0.07215 -0.14911 2.03653 A24 2.08586 -0.02041 -0.03141 -0.13749 -0.16890 1.91697 D1 -0.01492 0.00008 -0.00195 -0.00057 -0.00251 -0.01744 D2 2.04358 -0.00032 -0.00231 -0.00111 -0.00342 2.04016 D3 -2.08977 0.00027 -0.00090 -0.00077 -0.00167 -2.09143 D4 2.02524 0.00014 -0.00471 0.00013 -0.00458 2.02065 D5 -2.19945 -0.00026 -0.00507 -0.00041 -0.00549 -2.20494 D6 -0.04961 0.00032 -0.00366 -0.00007 -0.00374 -0.05334 D7 -2.07365 0.00034 0.00004 -0.00024 -0.00019 -2.07385 D8 -0.01515 -0.00006 -0.00032 -0.00078 -0.00110 -0.01625 D9 2.13469 0.00052 0.00109 -0.00044 0.00065 2.13534 D10 0.01526 -0.00006 0.00199 0.00064 0.00263 0.01789 D11 -3.10857 0.00018 0.00168 0.00159 0.00327 -3.10531 D12 -1.99000 -0.00009 0.00250 -0.00257 -0.00007 -1.99007 D13 1.16935 0.00016 0.00219 -0.00162 0.00057 1.16992 D14 2.05078 -0.00046 0.00190 0.00147 0.00336 2.05414 D15 -1.07306 -0.00021 0.00159 0.00242 0.00400 -1.06906 D16 0.01488 -0.00004 0.00191 0.00073 0.00266 0.01754 D17 2.06881 -0.00019 0.00212 0.00031 0.00243 2.07123 D18 -2.02350 0.00014 0.00289 0.00069 0.00360 -2.01990 D19 -2.03876 -0.00041 0.00210 0.00140 0.00351 -2.03525 D20 0.01517 -0.00057 0.00231 0.00098 0.00328 0.01845 D21 2.20605 -0.00024 0.00309 0.00136 0.00445 2.21050 D22 2.08643 0.00004 0.00136 -0.00086 0.00051 2.08695 D23 -2.14283 -0.00012 0.00157 -0.00128 0.00028 -2.14254 D24 0.04806 0.00021 0.00235 -0.00090 0.00145 0.04951 D25 -0.01527 0.00007 -0.00200 -0.00062 -0.00261 -0.01788 D26 3.10549 0.00026 -0.00101 -0.00020 -0.00119 3.10430 D27 -2.05292 -0.00067 0.00018 -0.00681 -0.00663 -2.05954 D28 1.06784 -0.00048 0.00117 -0.00639 -0.00521 1.06263 D29 1.99451 0.00089 -0.00471 0.00668 0.00196 1.99647 D30 -1.16792 0.00107 -0.00372 0.00710 0.00338 -1.16454 D31 3.12902 0.00012 -0.00079 0.00044 -0.00036 3.12866 D32 -0.01087 0.00002 -0.00029 0.00017 -0.00013 -0.01100 D33 0.01412 0.00015 -0.00176 0.00075 -0.00099 0.01313 D34 -3.12577 0.00005 -0.00126 0.00048 -0.00077 -3.12654 Item Value Threshold Converged? Maximum Force 0.084385 0.000450 NO RMS Force 0.015516 0.000300 NO Maximum Displacement 0.681213 0.001800 NO RMS Displacement 0.108439 0.001200 NO Predicted change in Energy=-2.380672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047901 0.002486 -0.008826 2 6 0 -0.037717 -0.004169 1.546244 3 6 0 1.517918 -0.000060 1.547062 4 6 0 1.478579 0.032972 0.029733 5 6 0 2.423619 0.093570 -0.971178 6 17 0 4.122680 0.145331 -0.974084 7 1 0 2.033984 0.117786 -2.042521 8 1 0 1.975674 0.870883 2.027801 9 1 0 1.958941 -0.906765 1.980041 10 17 0 -0.807113 1.446292 2.313664 11 1 0 -0.507203 -0.870026 2.011973 12 1 0 -0.486379 -0.903954 -0.444740 13 1 0 -0.532827 0.874793 -0.458811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555117 0.000000 3 C 2.207393 1.555640 0.000000 4 C 1.527272 2.144840 1.518199 0.000000 5 C 2.653833 3.522093 2.677796 1.377895 0.000000 6 Cl 4.283209 4.866550 3.627962 2.830467 1.699852 7 H 2.912637 4.145606 3.628405 2.147069 1.140254 8 H 2.999469 2.247522 1.095075 2.222942 3.130294 9 H 2.968120 2.233719 1.097309 2.217555 3.150601 10 Cl 2.838122 1.812385 2.843480 3.526784 4.801840 11 H 2.248525 1.089509 2.252575 2.947543 4.291552 12 H 1.097232 2.230455 2.966733 2.228007 3.120942 13 H 1.094787 2.244538 2.999074 2.234523 3.100548 6 7 8 9 10 6 Cl 0.000000 7 H 2.346267 0.000000 8 H 3.761300 4.139816 0.000000 9 H 3.809925 4.151667 1.778368 0.000000 10 Cl 6.066684 5.367784 2.855997 3.646812 0.000000 11 H 5.602080 4.885931 3.032439 2.466624 2.355057 12 H 4.756536 3.154217 3.914742 3.443712 3.638038 13 H 4.740397 3.109616 3.532114 3.915463 2.844022 11 12 13 11 H 0.000000 12 H 2.457036 0.000000 13 H 3.024868 1.779409 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.736836 1.341748 0.080351 2 6 0 1.597593 0.175703 0.644110 3 6 0 0.335935 -0.730677 0.726039 4 6 0 -0.475628 0.415631 0.149613 5 6 0 -1.792701 0.594786 -0.213454 6 17 0 -3.164904 -0.407518 -0.169392 7 1 0 -2.071831 1.614261 -0.641165 8 1 0 0.378952 -1.636130 0.111632 9 1 0 0.068616 -1.019193 1.750434 10 17 0 2.894061 -0.416863 -0.475165 11 1 0 2.094543 0.378946 1.592140 12 1 0 0.697316 2.213903 0.744958 13 1 0 1.024526 1.679559 -0.920487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6640551 0.6635313 0.6362424 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 388.7000425325 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999939 0.007538 -0.005375 0.006012 Ang= 1.27 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.48088498 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0044 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 0.002019305 -0.000108015 -0.002597130 2 6 0.000873250 0.000661615 -0.000474957 3 6 0.000836469 -0.000022043 0.000446269 4 6 0.043602192 0.002201935 -0.025021513 5 6 -0.074192793 -0.001964117 -0.014365877 6 17 0.016815690 0.000027016 0.013011638 7 1 0.008965837 -0.000691106 0.028968187 8 1 -0.000234287 -0.000187305 -0.000142590 9 1 0.000088480 0.000506781 0.000337508 10 17 0.000282580 -0.000654638 -0.000068315 11 1 0.000344419 -0.000167910 -0.000082285 12 1 0.000091702 0.000474407 -0.000155536 13 1 0.000507156 -0.000076621 0.000144599 ------------------------------------------------------------------- Cartesian Forces: Max 0.074192793 RMS 0.015716911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053377844 RMS 0.008534674 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.04D-02 DEPred=-2.38D-02 R= 4.37D-01 Trust test= 4.37D-01 RLast= 4.62D-01 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00324 0.01140 0.02751 0.03010 0.03010 Eigenvalues --- 0.04321 0.05121 0.05163 0.05231 0.06065 Eigenvalues --- 0.06097 0.06695 0.07237 0.07385 0.08615 Eigenvalues --- 0.10612 0.12976 0.20394 0.23174 0.25378 Eigenvalues --- 0.25623 0.25659 0.26162 0.29349 0.29668 Eigenvalues --- 0.34211 0.34254 0.34550 0.34623 0.34695 Eigenvalues --- 0.41525 0.46994 0.70343 RFO step: Lambda=-9.19967279D-03 EMin= 3.23500853D-03 Quartic linear search produced a step of -0.36376. Iteration 1 RMS(Cart)= 0.06326138 RMS(Int)= 0.00519797 Iteration 2 RMS(Cart)= 0.00795661 RMS(Int)= 0.00005820 Iteration 3 RMS(Cart)= 0.00006617 RMS(Int)= 0.00002289 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93875 0.00055 0.00149 -0.00192 -0.00043 2.93831 R2 2.88613 -0.00344 -0.00536 0.00689 0.00154 2.88766 R3 2.07347 -0.00037 -0.00104 -0.00008 -0.00111 2.07235 R4 2.06885 -0.00034 -0.00099 -0.00013 -0.00113 2.06772 R5 2.93973 -0.00063 0.00076 -0.00302 -0.00226 2.93748 R6 3.42491 -0.00067 -0.00119 -0.00087 -0.00206 3.42285 R7 2.05887 -0.00005 0.00037 -0.00054 -0.00017 2.05870 R8 2.86898 -0.00050 0.00416 -0.01051 -0.00634 2.86264 R9 2.06939 -0.00031 -0.00267 0.00141 -0.00126 2.06813 R10 2.07361 -0.00025 -0.00250 0.00087 -0.00162 2.07199 R11 2.60384 -0.05338 -0.06674 -0.00144 -0.06818 2.53566 R12 3.21226 0.01679 -0.04978 0.12225 0.07247 3.28472 R13 2.15477 -0.03030 0.01539 -0.09110 -0.07571 2.07905 A1 1.53909 -0.00104 0.00236 -0.00410 -0.00181 1.53728 A2 1.97834 0.00040 -0.00194 0.00250 0.00057 1.97891 A3 2.00129 0.00037 -0.00133 0.00064 -0.00066 2.00063 A4 2.01079 0.00023 0.00001 0.00273 0.00276 2.01356 A5 2.02326 0.00020 -0.00006 0.00052 0.00047 2.02373 A6 1.89434 -0.00020 0.00087 -0.00210 -0.00124 1.89311 A7 1.57786 0.00061 -0.00149 0.00151 -0.00004 1.57782 A8 2.00117 -0.00010 0.00079 0.00270 0.00350 2.00467 A9 2.01311 -0.00010 0.00124 0.00219 0.00346 2.01657 A10 2.00665 -0.00029 0.00081 -0.00198 -0.00114 2.00550 A11 2.01838 -0.00025 0.00069 -0.00233 -0.00164 2.01674 A12 1.84636 0.00014 -0.00171 -0.00158 -0.00332 1.84304 A13 1.54441 -0.00162 -0.00054 0.00201 0.00141 1.54583 A14 2.00462 0.00040 -0.00114 0.00360 0.00247 2.00709 A15 1.98224 0.00047 -0.00138 0.00521 0.00386 1.98610 A16 2.01781 0.00057 0.00053 -0.00398 -0.00342 2.01439 A17 2.00727 0.00056 0.00077 -0.00177 -0.00100 2.00627 A18 1.89225 -0.00042 0.00127 -0.00359 -0.00234 1.88991 A19 1.62151 0.00206 -0.00031 0.00111 0.00074 1.62226 A20 2.30237 -0.00280 -0.01997 -0.00110 -0.02104 2.28133 A21 2.35912 0.00074 0.02028 -0.00006 0.02025 2.37937 A22 2.32969 -0.02689 -0.11568 -0.09330 -0.20897 2.12072 A23 2.03653 0.01185 0.05424 0.09237 0.14661 2.18314 A24 1.91697 0.01503 0.06144 0.00093 0.06236 1.97933 D1 -0.01744 0.00013 0.00091 0.01498 0.01587 -0.00157 D2 2.04016 0.00009 0.00124 0.01421 0.01543 2.05559 D3 -2.09143 0.00011 0.00061 0.01623 0.01683 -2.07461 D4 2.02065 -0.00003 0.00167 0.01653 0.01818 2.03883 D5 -2.20494 -0.00007 0.00200 0.01576 0.01775 -2.18719 D6 -0.05334 -0.00005 0.00136 0.01778 0.01914 -0.03421 D7 -2.07385 0.00035 0.00007 0.01633 0.01639 -2.05746 D8 -0.01625 0.00032 0.00040 0.01556 0.01595 -0.00030 D9 2.13534 0.00033 -0.00024 0.01757 0.01735 2.15269 D10 0.01789 -0.00013 -0.00096 -0.01532 -0.01628 0.00161 D11 -3.10531 -0.00013 -0.00119 -0.01293 -0.01415 -3.11946 D12 -1.99007 -0.00009 0.00002 -0.01656 -0.01651 -2.00658 D13 1.16992 -0.00009 -0.00021 -0.01416 -0.01439 1.15553 D14 2.05414 -0.00022 -0.00122 -0.01666 -0.01788 2.03626 D15 -1.06906 -0.00021 -0.00146 -0.01426 -0.01576 -1.08481 D16 0.01754 -0.00015 -0.00097 -0.01497 -0.01596 0.00158 D17 2.07123 -0.00025 -0.00088 -0.01764 -0.01855 2.05269 D18 -2.01990 -0.00008 -0.00131 -0.01495 -0.01627 -2.03617 D19 -2.03525 -0.00028 -0.00128 -0.01833 -0.01961 -2.05485 D20 0.01845 -0.00038 -0.00119 -0.02100 -0.02220 -0.00375 D21 2.21050 -0.00021 -0.00162 -0.01831 -0.01992 2.19058 D22 2.08695 0.00001 -0.00019 -0.01226 -0.01247 2.07448 D23 -2.14254 -0.00009 -0.00010 -0.01494 -0.01506 -2.15760 D24 0.04951 0.00007 -0.00053 -0.01225 -0.01278 0.03673 D25 -0.01788 0.00012 0.00095 0.01531 0.01627 -0.00161 D26 3.10430 0.00006 0.00043 0.01276 0.01316 3.11745 D27 -2.05954 0.00040 0.00241 0.01104 0.01348 -2.04607 D28 1.06263 0.00033 0.00189 0.00849 0.01037 1.07300 D29 1.99647 -0.00006 -0.00071 0.02182 0.02111 2.01758 D30 -1.16454 -0.00013 -0.00123 0.01927 0.01800 -1.14654 D31 3.12866 0.00006 0.00013 0.00247 0.00260 3.13126 D32 -0.01100 0.00001 0.00005 -0.00049 -0.00044 -0.01144 D33 0.01313 0.00008 0.00036 0.00586 0.00622 0.01935 D34 -3.12654 0.00003 0.00028 0.00291 0.00318 -3.12335 Item Value Threshold Converged? Maximum Force 0.053378 0.000450 NO RMS Force 0.008535 0.000300 NO Maximum Displacement 0.451419 0.001800 NO RMS Displacement 0.069189 0.001200 NO Predicted change in Energy=-6.886159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062386 0.009011 -0.012564 2 6 0 -0.015830 -0.010163 1.541509 3 6 0 1.538034 0.013432 1.506172 4 6 0 1.465482 0.034089 -0.006790 5 6 0 2.343795 0.084063 -1.019973 6 17 0 4.058178 0.117787 -0.735203 7 1 0 2.077487 0.106681 -2.087204 8 1 0 1.997788 0.893498 1.966434 9 1 0 2.003924 -0.881835 1.934711 10 17 0 -0.782420 1.421323 2.343989 11 1 0 -0.461858 -0.884579 2.014043 12 1 0 -0.515887 -0.890707 -0.445540 13 1 0 -0.554050 0.886538 -0.443224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554888 0.000000 3 C 2.206337 1.554445 0.000000 4 C 1.528084 2.143239 1.514842 0.000000 5 C 2.609638 3.483949 2.652479 1.341816 0.000000 6 Cl 4.184864 4.668761 3.374282 2.694376 1.738200 7 H 2.982068 4.190846 3.634839 2.169779 1.100188 8 H 2.990496 2.247626 1.094409 2.217104 3.113444 9 H 2.975756 2.234687 1.096450 2.213203 3.127080 10 Cl 2.840143 1.811294 2.840528 3.536048 4.783066 11 H 2.250603 1.089419 2.250317 2.939788 4.244432 12 H 1.096642 2.230197 2.974095 2.230150 3.075375 13 H 1.094192 2.243416 2.989862 2.235095 3.061717 6 7 8 9 10 6 Cl 0.000000 7 H 2.398159 0.000000 8 H 3.485080 4.130063 0.000000 9 H 3.513922 4.142268 1.775627 0.000000 10 Cl 5.883197 5.435330 2.854943 3.638098 0.000000 11 H 5.384591 4.924540 3.035405 2.467059 2.351342 12 H 4.692871 3.227295 3.914022 3.466284 3.632904 13 H 4.684963 3.199349 3.509755 3.914709 2.847227 11 12 13 11 H 0.000000 12 H 2.460184 0.000000 13 H 3.030431 1.777656 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.724793 1.367796 0.086624 2 6 0 1.531283 0.161856 0.646053 3 6 0 0.243187 -0.708185 0.657832 4 6 0 -0.519310 0.480848 0.110527 5 6 0 -1.782901 0.735402 -0.262315 6 17 0 -3.026039 -0.473711 -0.144015 7 1 0 -2.143100 1.694918 -0.662313 8 1 0 0.272907 -1.587279 0.006646 9 1 0 -0.062537 -1.032377 1.659647 10 17 0 2.849650 -0.441806 -0.439435 11 1 0 2.000313 0.320092 1.616520 12 1 0 0.701374 2.228416 0.765895 13 1 0 1.047348 1.713704 -0.900068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4304777 0.7050275 0.6664197 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 392.8435269268 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.18D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.001552 0.002904 -0.000912 Ang= 0.39 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.48945793 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0043 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 0.000457743 -0.001176815 0.000546028 2 6 0.000027665 0.001357559 0.000105632 3 6 0.002122648 -0.000958860 0.000476974 4 6 0.002570511 0.001537814 -0.018579520 5 6 -0.014692808 -0.001075378 0.006505540 6 17 0.007205994 0.000197823 0.000078326 7 1 0.000798584 -0.000325954 0.011211002 8 1 -0.000094136 0.000308148 -0.000275175 9 1 0.000456350 0.000140986 0.000294466 10 17 -0.000046093 -0.000103969 0.000115021 11 1 0.000480108 -0.000497978 -0.000453781 12 1 0.000082029 0.000217887 -0.000278550 13 1 0.000631405 0.000378736 0.000254037 ------------------------------------------------------------------- Cartesian Forces: Max 0.018579520 RMS 0.004538365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017859221 RMS 0.002833474 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -8.57D-03 DEPred=-6.89D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 1.4270D+00 9.2002D-01 Trust test= 1.24D+00 RLast= 3.07D-01 DXMaxT set to 9.20D-01 ITU= 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.01139 0.02749 0.03010 0.03010 Eigenvalues --- 0.04313 0.05126 0.05154 0.05225 0.06059 Eigenvalues --- 0.06101 0.06681 0.07252 0.07387 0.08597 Eigenvalues --- 0.10621 0.13593 0.19928 0.23108 0.25611 Eigenvalues --- 0.25645 0.25710 0.26161 0.29352 0.29637 Eigenvalues --- 0.34211 0.34253 0.34550 0.34622 0.34692 Eigenvalues --- 0.38158 0.46948 0.62163 RFO step: Lambda=-1.20789599D-03 EMin= 3.22316678D-03 Quartic linear search produced a step of 0.06828. Iteration 1 RMS(Cart)= 0.02279092 RMS(Int)= 0.00018765 Iteration 2 RMS(Cart)= 0.00023857 RMS(Int)= 0.00003463 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93831 0.00038 -0.00003 0.00147 0.00144 2.93975 R2 2.88766 -0.00162 0.00010 -0.00435 -0.00425 2.88341 R3 2.07235 -0.00010 -0.00008 -0.00029 -0.00036 2.07199 R4 2.06772 -0.00008 -0.00008 -0.00020 -0.00027 2.06745 R5 2.93748 -0.00003 -0.00015 0.00013 -0.00003 2.93745 R6 3.42285 -0.00001 -0.00014 0.00027 0.00013 3.42298 R7 2.05870 0.00001 -0.00001 0.00009 0.00007 2.05878 R8 2.86264 0.00002 -0.00043 -0.00003 -0.00047 2.86217 R9 2.06813 0.00009 -0.00009 0.00021 0.00012 2.06826 R10 2.07199 0.00019 -0.00011 0.00052 0.00041 2.07240 R11 2.53566 -0.01786 -0.00466 -0.02289 -0.02754 2.50812 R12 3.28472 0.00712 0.00495 0.01529 0.02024 3.30496 R13 2.07905 -0.01107 -0.00517 -0.02210 -0.02727 2.05179 A1 1.53728 -0.00043 -0.00012 -0.00184 -0.00208 1.53519 A2 1.97891 0.00042 0.00004 0.00410 0.00415 1.98306 A3 2.00063 -0.00005 -0.00005 -0.00034 -0.00035 2.00028 A4 2.01356 0.00008 0.00019 0.00001 0.00023 2.01378 A5 2.02373 -0.00012 0.00003 -0.00459 -0.00453 2.01920 A6 1.89311 0.00006 -0.00008 0.00213 0.00202 1.89513 A7 1.57782 0.00027 -0.00000 0.00125 0.00113 1.57895 A8 2.00467 0.00002 0.00024 0.00138 0.00166 2.00634 A9 2.01657 -0.00024 0.00024 -0.00392 -0.00366 2.01291 A10 2.00550 -0.00005 -0.00008 0.00155 0.00150 2.00701 A11 2.01674 -0.00026 -0.00011 -0.00337 -0.00345 2.01329 A12 1.84304 0.00022 -0.00023 0.00259 0.00234 1.84538 A13 1.54583 -0.00084 0.00010 -0.00284 -0.00286 1.54297 A14 2.00709 0.00014 0.00017 -0.00014 0.00005 2.00714 A15 1.98610 0.00046 0.00026 0.00382 0.00411 1.99021 A16 2.01439 0.00012 -0.00023 -0.00267 -0.00288 2.01151 A17 2.00627 0.00030 -0.00007 0.00202 0.00199 2.00827 A18 1.88991 -0.00021 -0.00016 -0.00029 -0.00047 1.88944 A19 1.62226 0.00100 0.00005 0.00349 0.00343 1.62569 A20 2.28133 0.00403 -0.00144 0.01668 0.01530 2.29663 A21 2.37937 -0.00502 0.00138 -0.02014 -0.01870 2.36067 A22 2.12072 0.00377 -0.01427 0.02550 0.01123 2.13195 A23 2.18314 -0.00390 0.01001 -0.01762 -0.00761 2.17553 A24 1.97933 0.00014 0.00426 -0.00788 -0.00363 1.97570 D1 -0.00157 -0.00008 0.00108 0.01978 0.02086 0.01929 D2 2.05559 0.00002 0.00105 0.02254 0.02359 2.07918 D3 -2.07461 0.00013 0.00115 0.02399 0.02516 -2.04945 D4 2.03883 -0.00012 0.00124 0.01967 0.02089 2.05972 D5 -2.18719 -0.00002 0.00121 0.02243 0.02362 -2.16357 D6 -0.03421 0.00009 0.00131 0.02388 0.02518 -0.00902 D7 -2.05746 0.00028 0.00112 0.02590 0.02703 -2.03043 D8 -0.00030 0.00038 0.00109 0.02867 0.02976 0.02946 D9 2.15269 0.00049 0.00118 0.03012 0.03133 2.18402 D10 0.00161 0.00008 -0.00111 -0.02032 -0.02144 -0.01983 D11 -3.11946 0.00012 -0.00097 -0.02148 -0.02248 3.14124 D12 -2.00658 -0.00018 -0.00113 -0.02398 -0.02509 -2.03166 D13 1.15553 -0.00015 -0.00098 -0.02515 -0.02613 1.12941 D14 2.03626 -0.00023 -0.00122 -0.02262 -0.02385 2.01241 D15 -1.08481 -0.00020 -0.00108 -0.02378 -0.02489 -1.10970 D16 0.00158 0.00008 -0.00109 -0.01995 -0.02101 -0.01943 D17 2.05269 -0.00018 -0.00127 -0.02443 -0.02570 2.02699 D18 -2.03617 0.00006 -0.00111 -0.02156 -0.02265 -2.05881 D19 -2.05485 -0.00008 -0.00134 -0.02256 -0.02388 -2.07873 D20 -0.00375 -0.00034 -0.00152 -0.02705 -0.02856 -0.03231 D21 2.19058 -0.00010 -0.00136 -0.02418 -0.02551 2.16507 D22 2.07448 -0.00012 -0.00085 -0.02464 -0.02549 2.04898 D23 -2.15760 -0.00038 -0.00103 -0.02913 -0.03018 -2.18778 D24 0.03673 -0.00013 -0.00087 -0.02626 -0.02713 0.00960 D25 -0.00161 -0.00008 0.00111 0.02032 0.02145 0.01984 D26 3.11745 0.00008 0.00090 0.02239 0.02328 3.14073 D27 -2.04607 0.00016 0.00092 0.02254 0.02349 -2.02258 D28 1.07300 0.00032 0.00071 0.02461 0.02532 1.09832 D29 2.01758 0.00006 0.00144 0.02356 0.02500 2.04258 D30 -1.14654 0.00022 0.00123 0.02563 0.02683 -1.11971 D31 3.13126 0.00002 0.00018 -0.00014 0.00003 3.13130 D32 -0.01144 0.00002 -0.00003 0.00014 0.00010 -0.01134 D33 0.01935 -0.00009 0.00042 -0.00245 -0.00202 0.01733 D34 -3.12335 -0.00009 0.00022 -0.00217 -0.00194 -3.12530 Item Value Threshold Converged? Maximum Force 0.017859 0.000450 NO RMS Force 0.002833 0.000300 NO Maximum Displacement 0.060585 0.001800 NO RMS Displacement 0.022810 0.001200 NO Predicted change in Energy=-6.645789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068445 0.021275 -0.015782 2 6 0 -0.012622 -0.017586 1.538380 3 6 0 1.540579 0.027825 1.496416 4 6 0 1.457326 0.035376 -0.015870 5 6 0 2.337965 0.068311 -1.008320 6 17 0 4.063024 0.092336 -0.721480 7 1 0 2.079475 0.082142 -2.062770 8 1 0 1.989498 0.920141 1.943761 9 1 0 2.025067 -0.855006 1.930649 10 17 0 -0.797298 1.389263 2.366686 11 1 0 -0.441051 -0.907550 1.998089 12 1 0 -0.530257 -0.867854 -0.461182 13 1 0 -0.551005 0.910464 -0.432217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555650 0.000000 3 C 2.208109 1.554431 0.000000 4 C 1.525836 2.139917 1.514595 0.000000 5 C 2.603489 3.466745 2.628910 1.327241 0.000000 6 Cl 4.191908 4.661538 3.359457 2.700146 1.748908 7 H 2.967731 4.165945 3.600162 2.139873 1.085759 8 H 2.980419 2.247699 1.094474 2.214988 3.092220 9 H 2.989859 2.237705 1.096667 2.214508 3.096443 10 Cl 2.842318 1.811362 2.841928 3.548650 4.792229 11 H 2.248828 1.089458 2.247990 2.923863 4.208768 12 H 1.096450 2.233641 2.987105 2.228142 3.066345 13 H 1.094047 2.243744 2.978826 2.229915 3.063865 6 7 8 9 10 6 Cl 0.000000 7 H 2.394500 0.000000 8 H 3.476820 4.094219 0.000000 9 H 3.476279 4.102268 1.775553 0.000000 10 Cl 5.902671 5.440999 2.857477 3.632165 0.000000 11 H 5.355606 4.880893 3.041542 2.467600 2.353323 12 H 4.699782 3.205976 3.915335 3.500100 3.628048 13 H 4.694920 3.203787 3.478436 3.916142 2.850222 11 12 13 11 H 0.000000 12 H 2.461208 0.000000 13 H 3.037046 1.778675 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.727434 1.367893 0.080373 2 6 0 1.520960 0.152925 0.640922 3 6 0 0.232515 -0.716298 0.616048 4 6 0 -0.521248 0.491172 0.098499 5 6 0 -1.777890 0.740574 -0.248222 6 17 0 -3.032016 -0.473460 -0.138814 7 1 0 -2.137582 1.694683 -0.621279 8 1 0 0.265534 -1.572958 -0.064333 9 1 0 -0.084243 -1.073659 1.603284 10 17 0 2.863795 -0.438544 -0.421148 11 1 0 1.965400 0.300224 1.624637 12 1 0 0.706610 2.229519 0.758142 13 1 0 1.053424 1.708652 -0.906822 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5144133 0.7033255 0.6632920 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 392.9275600800 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999994 -0.003278 0.000764 0.000186 Ang= -0.39 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49026618 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0043 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 0.000144501 -0.001896995 0.000651621 2 6 -0.000253143 0.002023170 0.000303648 3 6 0.001017973 -0.001881303 0.000788844 4 6 -0.002123746 0.001680835 -0.004234323 5 6 -0.001113678 -0.000669763 0.001228797 6 17 0.002397943 0.000040688 0.000074030 7 1 -0.000311887 -0.000105673 0.001438331 8 1 -0.000416053 0.000388517 -0.000362749 9 1 0.000236001 0.000352157 0.000259977 10 17 -0.000190203 -0.000346102 0.000132262 11 1 0.000333354 -0.000376857 -0.000421714 12 1 -0.000200190 0.000358422 -0.000256586 13 1 0.000479127 0.000432903 0.000397862 ------------------------------------------------------------------- Cartesian Forces: Max 0.004234323 RMS 0.001154775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377484 RMS 0.000571303 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -8.08D-04 DEPred=-6.65D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.5473D+00 4.4150D-01 Trust test= 1.22D+00 RLast= 1.47D-01 DXMaxT set to 9.20D-01 ITU= 1 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00294 0.01133 0.02753 0.03010 0.03010 Eigenvalues --- 0.04273 0.05114 0.05127 0.05192 0.06064 Eigenvalues --- 0.06097 0.06599 0.07272 0.07413 0.08478 Eigenvalues --- 0.10638 0.13837 0.19668 0.22589 0.23917 Eigenvalues --- 0.25619 0.25661 0.26173 0.29385 0.29656 Eigenvalues --- 0.34204 0.34236 0.34550 0.34617 0.34683 Eigenvalues --- 0.37088 0.46267 0.65625 RFO step: Lambda=-1.72462340D-04 EMin= 2.94385204D-03 Quartic linear search produced a step of 0.31701. Iteration 1 RMS(Cart)= 0.03303726 RMS(Int)= 0.00042152 Iteration 2 RMS(Cart)= 0.00051651 RMS(Int)= 0.00007878 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93975 0.00003 0.00046 -0.00030 0.00016 2.93991 R2 2.88341 -0.00036 -0.00135 -0.00049 -0.00184 2.88158 R3 2.07199 -0.00010 -0.00011 -0.00035 -0.00047 2.07152 R4 2.06745 -0.00001 -0.00009 -0.00001 -0.00010 2.06735 R5 2.93745 0.00004 -0.00001 0.00015 0.00014 2.93759 R6 3.42298 -0.00013 0.00004 -0.00064 -0.00059 3.42238 R7 2.05878 -0.00000 0.00002 0.00000 0.00002 2.05880 R8 2.86217 0.00069 -0.00015 0.00312 0.00296 2.86513 R9 2.06826 -0.00000 0.00004 -0.00009 -0.00005 2.06821 R10 2.07240 -0.00008 0.00013 -0.00043 -0.00030 2.07209 R11 2.50812 -0.00142 -0.00873 0.00304 -0.00569 2.50243 R12 3.30496 0.00238 0.00642 0.00498 0.01139 3.31635 R13 2.05179 -0.00132 -0.00864 0.00083 -0.00781 2.04398 A1 1.53519 0.00022 -0.00066 0.00099 0.00005 1.53525 A2 1.98306 0.00026 0.00132 0.00367 0.00503 1.98809 A3 2.00028 -0.00040 -0.00011 -0.00428 -0.00431 1.99597 A4 2.01378 0.00007 0.00007 0.00386 0.00399 2.01777 A5 2.01920 -0.00029 -0.00144 -0.00525 -0.00660 2.01259 A6 1.89513 0.00013 0.00064 0.00093 0.00153 1.89666 A7 1.57895 0.00000 0.00036 -0.00027 -0.00018 1.57877 A8 2.00634 0.00016 0.00053 0.00322 0.00383 2.01016 A9 2.01291 -0.00021 -0.00116 -0.00467 -0.00578 2.00713 A10 2.00701 0.00022 0.00048 0.00465 0.00518 2.01219 A11 2.01329 -0.00017 -0.00109 -0.00345 -0.00447 2.00882 A12 1.84538 -0.00000 0.00074 0.00044 0.00115 1.84653 A13 1.54297 -0.00013 -0.00091 -0.00035 -0.00153 1.54144 A14 2.00714 -0.00029 0.00002 -0.00469 -0.00465 2.00249 A15 1.99021 0.00030 0.00130 0.00325 0.00465 1.99486 A16 2.01151 -0.00015 -0.00091 -0.00422 -0.00509 2.00643 A17 2.00827 0.00021 0.00063 0.00449 0.00521 2.01348 A18 1.88944 0.00004 -0.00015 0.00119 0.00101 1.89045 A19 1.62569 -0.00009 0.00109 -0.00130 -0.00049 1.62520 A20 2.29663 0.00204 0.00485 0.00714 0.01212 2.30874 A21 2.36067 -0.00194 -0.00593 -0.00569 -0.01150 2.34917 A22 2.13195 0.00115 0.00356 0.00206 0.00562 2.13757 A23 2.17553 -0.00124 -0.00241 -0.00205 -0.00446 2.17107 A24 1.97570 0.00009 -0.00115 -0.00001 -0.00116 1.97454 D1 0.01929 -0.00022 0.00661 0.02362 0.03026 0.04955 D2 2.07918 0.00007 0.00748 0.02957 0.03704 2.11622 D3 -2.04945 0.00003 0.00797 0.02895 0.03696 -2.01249 D4 2.05972 0.00001 0.00662 0.02903 0.03563 2.09535 D5 -2.16357 0.00030 0.00749 0.03497 0.04241 -2.12117 D6 -0.00902 0.00026 0.00798 0.03435 0.04233 0.03331 D7 -2.03043 0.00007 0.00857 0.02984 0.03844 -1.99198 D8 0.02946 0.00036 0.00943 0.03579 0.04522 0.07468 D9 2.18402 0.00031 0.00993 0.03516 0.04514 2.22916 D10 -0.01983 0.00023 -0.00680 -0.02426 -0.03105 -0.05088 D11 3.14124 0.00013 -0.00713 -0.03120 -0.03842 3.10282 D12 -2.03166 -0.00019 -0.00795 -0.02960 -0.03748 -2.06914 D13 1.12941 -0.00030 -0.00828 -0.03654 -0.04485 1.08456 D14 2.01241 -0.00016 -0.00756 -0.02962 -0.03717 1.97524 D15 -1.10970 -0.00027 -0.00789 -0.03656 -0.04454 -1.15424 D16 -0.01943 0.00023 -0.00666 -0.02377 -0.03040 -0.04983 D17 2.02699 -0.00006 -0.00815 -0.02967 -0.03783 1.98916 D18 -2.05881 0.00000 -0.00718 -0.02922 -0.03636 -2.09517 D19 -2.07873 -0.00001 -0.00757 -0.02847 -0.03600 -2.11473 D20 -0.03231 -0.00030 -0.00905 -0.03437 -0.04343 -0.07574 D21 2.16507 -0.00024 -0.00809 -0.03392 -0.04196 2.12311 D22 2.04898 -0.00005 -0.00808 -0.03016 -0.03824 2.01074 D23 -2.18778 -0.00035 -0.00957 -0.03606 -0.04567 -2.23345 D24 0.00960 -0.00028 -0.00860 -0.03561 -0.04421 -0.03460 D25 0.01984 -0.00023 0.00680 0.02427 0.03107 0.05091 D26 3.14073 -0.00004 0.00738 0.03190 0.03919 -3.10326 D27 -2.02258 0.00019 0.00745 0.03061 0.03812 -1.98446 D28 1.09832 0.00038 0.00803 0.03824 0.04624 1.14455 D29 2.04258 0.00008 0.00793 0.02862 0.03655 2.07913 D30 -1.11971 0.00027 0.00851 0.03625 0.04466 -1.07504 D31 3.13130 0.00010 0.00001 0.00517 0.00518 3.13647 D32 -0.01134 0.00004 0.00003 0.00249 0.00252 -0.00881 D33 0.01733 -0.00011 -0.00064 -0.00483 -0.00547 0.01186 D34 -3.12530 -0.00017 -0.00062 -0.00751 -0.00813 -3.13343 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000571 0.000300 NO Maximum Displacement 0.100295 0.001800 NO RMS Displacement 0.033035 0.001200 NO Predicted change in Energy=-1.527430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072168 0.040417 -0.016029 2 6 0 -0.010198 -0.028504 1.536940 3 6 0 1.541655 0.049741 1.490912 4 6 0 1.452682 0.039854 -0.022606 5 6 0 2.339351 0.044969 -1.006161 6 17 0 4.069903 0.050246 -0.714673 7 1 0 2.085534 0.043044 -2.057583 8 1 0 1.967220 0.960985 1.922586 9 1 0 2.050342 -0.813055 1.937168 10 17 0 -0.828351 1.336190 2.401886 11 1 0 -0.414109 -0.941168 1.973801 12 1 0 -0.548319 -0.830768 -0.480762 13 1 0 -0.541287 0.947187 -0.409120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555733 0.000000 3 C 2.208026 1.554505 0.000000 4 C 1.524864 2.139363 1.516163 0.000000 5 C 2.606876 3.463112 2.621396 1.324231 0.000000 6 Cl 4.200589 4.660814 3.355093 2.707195 1.754936 7 H 2.970458 4.161467 3.589940 2.131113 1.081626 8 H 2.960537 2.244548 1.094447 2.212918 3.091137 9 H 3.008062 2.240876 1.096505 2.219316 3.079434 10 Cl 2.845550 1.811048 2.846357 3.572361 4.828703 11 H 2.244963 1.089471 2.245015 2.903955 4.175426 12 H 1.096203 2.237034 3.005126 2.229775 3.062940 13 H 1.093995 2.240799 2.958746 2.224536 3.077098 6 7 8 9 10 6 Cl 0.000000 7 H 2.396076 0.000000 8 H 3.493688 4.086363 0.000000 9 H 3.443280 4.085606 1.776046 0.000000 10 Cl 5.946384 5.481771 2.861071 3.622442 0.000000 11 H 5.321387 4.844476 3.048202 2.468050 2.353978 12 H 4.707321 3.191722 3.913362 3.549610 3.617151 13 H 4.707540 3.230339 3.424858 3.914084 2.852277 11 12 13 11 H 0.000000 12 H 2.460708 0.000000 13 H 3.043086 1.779412 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.727639 1.360640 0.077840 2 6 0 1.510727 0.135709 0.631573 3 6 0 0.227143 -0.737383 0.550267 4 6 0 -0.526200 0.492846 0.083618 5 6 0 -1.788067 0.748536 -0.226062 6 17 0 -3.047141 -0.470288 -0.131178 7 1 0 -2.153114 1.711809 -0.555851 8 1 0 0.273966 -1.553800 -0.177115 9 1 0 -0.098810 -1.151045 1.512017 10 17 0 2.893155 -0.423480 -0.396093 11 1 0 1.919068 0.264837 1.633337 12 1 0 0.711338 2.221297 0.756563 13 1 0 1.057864 1.698869 -0.908759 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6721722 0.6966885 0.6556590 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 392.4398152744 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 -0.008156 0.000847 -0.000404 Ang= -0.94 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49048961 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0043 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 -0.000103418 -0.002387678 0.000257474 2 6 -0.000073081 0.002470372 -0.000090263 3 6 0.000333010 -0.002381209 0.000572487 4 6 -0.001620902 0.002034033 0.001035570 5 6 0.002281695 -0.000824591 0.000227001 6 17 -0.000531305 0.000022473 0.000019274 7 1 -0.000355166 -0.000050596 -0.001603811 8 1 -0.000450014 0.000477367 -0.000373367 9 1 0.000298917 0.000478387 0.000193929 10 17 -0.000153331 -0.000475885 0.000132576 11 1 0.000368868 -0.000343733 -0.000388094 12 1 -0.000351163 0.000483869 -0.000383448 13 1 0.000355889 0.000497190 0.000400673 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470372 RMS 0.000979254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939271 RMS 0.000383130 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.23D-04 DEPred=-1.53D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 1.5473D+00 6.5617D-01 Trust test= 1.46D+00 RLast= 2.19D-01 DXMaxT set to 9.20D-01 ITU= 1 1 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00113 0.01096 0.02753 0.03005 0.03012 Eigenvalues --- 0.04026 0.05095 0.05132 0.05173 0.05952 Eigenvalues --- 0.06090 0.06281 0.07260 0.07419 0.08162 Eigenvalues --- 0.10659 0.13588 0.20338 0.23388 0.24778 Eigenvalues --- 0.25643 0.25699 0.26192 0.29421 0.29653 Eigenvalues --- 0.34211 0.34236 0.34551 0.34629 0.34707 Eigenvalues --- 0.46175 0.46298 0.87824 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-4.12937313D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.09049755 RMS(Int)= 0.00318236 Iteration 2 RMS(Cart)= 0.00384446 RMS(Int)= 0.00062680 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00062680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93991 -0.00020 0.00031 -0.00166 -0.00129 2.93862 R2 2.88158 -0.00000 -0.00367 0.00069 -0.00299 2.87859 R3 2.07152 -0.00007 -0.00094 -0.00006 -0.00100 2.07053 R4 2.06735 0.00012 -0.00020 0.00067 0.00048 2.06783 R5 2.93759 -0.00009 0.00028 -0.00102 -0.00076 2.93683 R6 3.42238 -0.00023 -0.00119 -0.00119 -0.00238 3.42001 R7 2.05880 -0.00000 0.00005 -0.00004 0.00001 2.05881 R8 2.86513 0.00022 0.00593 -0.00124 0.00465 2.86978 R9 2.06821 0.00008 -0.00010 0.00053 0.00042 2.06863 R10 2.07209 -0.00016 -0.00061 -0.00051 -0.00112 2.07097 R11 2.50243 0.00194 -0.01137 0.00409 -0.00729 2.49515 R12 3.31635 -0.00052 0.02278 -0.00526 0.01752 3.33387 R13 2.04398 0.00164 -0.01562 0.00729 -0.00833 2.03565 A1 1.53525 -0.00001 0.00010 -0.00267 -0.00483 1.53041 A2 1.98809 0.00042 0.01005 0.00572 0.01617 2.00426 A3 1.99597 -0.00041 -0.00862 -0.00435 -0.01243 1.98354 A4 2.01777 0.00021 0.00797 0.00537 0.01385 2.03162 A5 2.01259 -0.00021 -0.01321 -0.00373 -0.01642 1.99617 A6 1.89666 0.00000 0.00307 -0.00050 0.00233 1.89899 A7 1.57877 0.00017 -0.00035 0.00170 -0.00081 1.57797 A8 2.01016 0.00017 0.00766 0.00380 0.01208 2.02224 A9 2.00713 -0.00027 -0.01157 -0.00346 -0.01462 1.99251 A10 2.01219 0.00020 0.01036 0.00317 0.01401 2.02620 A11 2.00882 -0.00026 -0.00895 -0.00486 -0.01328 1.99553 A12 1.84653 -0.00000 0.00230 -0.00022 0.00180 1.84833 A13 1.54144 -0.00013 -0.00306 -0.00226 -0.00755 1.53389 A14 2.00249 -0.00037 -0.00930 -0.00389 -0.01308 1.98941 A15 1.99486 0.00042 0.00930 0.00591 0.01602 2.01088 A16 2.00643 -0.00019 -0.01018 -0.00438 -0.01421 1.99222 A17 2.01348 0.00021 0.01042 0.00318 0.01427 2.02775 A18 1.89045 0.00003 0.00202 0.00097 0.00275 1.89319 A19 1.62520 -0.00000 -0.00098 0.00101 -0.00218 1.62301 A20 2.30874 0.00036 0.02423 -0.00446 0.02069 2.32943 A21 2.34917 -0.00036 -0.02300 0.00355 -0.01850 2.33067 A22 2.13757 -0.00026 0.01124 -0.00622 0.00501 2.14259 A23 2.17107 0.00016 -0.00893 0.00467 -0.00427 2.16680 A24 1.97454 0.00010 -0.00232 0.00157 -0.00076 1.97378 D1 0.04955 -0.00029 0.06052 0.02169 0.08235 0.13190 D2 2.11622 0.00007 0.07408 0.02720 0.10119 2.21741 D3 -2.01249 -0.00002 0.07392 0.02719 0.10137 -1.91113 D4 2.09535 0.00001 0.07127 0.02745 0.09857 2.19392 D5 -2.12117 0.00038 0.08482 0.03296 0.11741 -2.00376 D6 0.03331 0.00029 0.08466 0.03295 0.11758 0.15089 D7 -1.99198 0.00003 0.07689 0.02798 0.10508 -1.88690 D8 0.07468 0.00039 0.09044 0.03349 0.12393 0.19861 D9 2.22916 0.00030 0.09028 0.03348 0.12410 2.35326 D10 -0.05088 0.00031 -0.06211 -0.02228 -0.08430 -0.13519 D11 3.10282 0.00013 -0.07685 -0.03123 -0.10869 2.99412 D12 -2.06914 -0.00020 -0.07495 -0.02837 -0.10277 -2.17191 D13 1.08456 -0.00037 -0.08969 -0.03732 -0.12716 0.95740 D14 1.97524 -0.00020 -0.07434 -0.02923 -0.10351 1.87173 D15 -1.15424 -0.00037 -0.08909 -0.03819 -0.12790 -1.28215 D16 -0.04983 0.00030 -0.06080 -0.02184 -0.08246 -0.13229 D17 1.98916 -0.00005 -0.07565 -0.02865 -0.10440 1.88476 D18 -2.09517 0.00004 -0.07273 -0.02545 -0.09791 -2.19309 D19 -2.11473 -0.00004 -0.07200 -0.02792 -0.09965 -2.21438 D20 -0.07574 -0.00039 -0.08685 -0.03473 -0.12158 -0.19732 D21 2.12311 -0.00030 -0.08393 -0.03153 -0.11510 2.00801 D22 2.01074 0.00002 -0.07648 -0.02611 -0.10268 1.90806 D23 -2.23345 -0.00033 -0.09134 -0.03292 -0.12462 -2.35807 D24 -0.03460 -0.00024 -0.08841 -0.02972 -0.11813 -0.15274 D25 0.05091 -0.00031 0.06215 0.02228 0.08434 0.13525 D26 -3.10326 -0.00012 0.07838 0.03149 0.10922 -2.99405 D27 -1.98446 0.00021 0.07624 0.02867 0.10529 -1.87917 D28 1.14455 0.00040 0.09247 0.03788 0.13016 1.27472 D29 2.07913 0.00014 0.07309 0.02841 0.10141 2.18054 D30 -1.07504 0.00033 0.08933 0.03762 0.12628 -0.94876 D31 3.13647 0.00009 0.01036 0.00398 0.01439 -3.13232 D32 -0.00881 0.00008 0.00505 0.00605 0.01115 0.00233 D33 0.01186 -0.00016 -0.01095 -0.00852 -0.01951 -0.00765 D34 -3.13343 -0.00017 -0.01626 -0.00645 -0.02275 3.12700 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.292279 0.001800 NO RMS Displacement 0.090531 0.001200 NO Predicted change in Energy=-2.662546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078076 0.093145 -0.016041 2 6 0 -0.000969 -0.057515 1.529770 3 6 0 1.543304 0.109854 1.480264 4 6 0 1.444561 0.052676 -0.034068 5 6 0 2.339863 -0.020670 -1.001768 6 17 0 4.076551 -0.063622 -0.694364 7 1 0 2.095097 -0.066490 -2.049810 8 1 0 1.899674 1.068764 1.869877 9 1 0 2.115523 -0.693379 1.958181 10 17 0 -0.905534 1.181522 2.489921 11 1 0 -0.335970 -1.025562 1.900741 12 1 0 -0.593354 -0.724053 -0.532935 13 1 0 -0.508415 1.044468 -0.343409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555049 0.000000 3 C 2.206373 1.554105 0.000000 4 C 1.523282 2.132437 1.518625 0.000000 5 C 2.613627 3.448122 2.609986 1.320375 0.000000 6 Cl 4.212556 4.644672 3.343119 2.716042 1.764207 7 H 2.980668 4.148129 3.577289 2.121465 1.077220 8 H 2.901726 2.235312 1.094672 2.205576 3.102737 9 H 3.054185 2.251088 1.095912 2.230660 3.043709 10 Cl 2.854661 1.809790 2.857391 3.628740 4.916275 11 H 2.234294 1.089477 2.235540 2.841897 4.073629 12 H 1.095675 2.247208 3.051832 2.237247 3.052592 13 H 1.094247 2.231741 2.899800 2.212116 3.111373 6 7 8 9 10 6 Cl 0.000000 7 H 2.400708 0.000000 8 H 3.549144 4.085454 0.000000 9 H 3.358306 4.056772 1.777508 0.000000 10 Cl 6.042452 5.583053 2.875128 3.595106 0.000000 11 H 5.208670 4.736746 3.063537 2.474563 2.354306 12 H 4.719135 3.156116 3.899088 3.680300 3.586966 13 H 4.730004 3.305194 3.270798 3.899036 2.864306 11 12 13 11 H 0.000000 12 H 2.465752 0.000000 13 H 3.057936 1.780674 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.724657 1.343718 0.053919 2 6 0 1.480161 0.097973 0.597525 3 6 0 0.217158 -0.779533 0.373808 4 6 0 -0.539550 0.494033 0.039678 5 6 0 -1.814613 0.766228 -0.168922 6 17 0 -3.076734 -0.464692 -0.103258 7 1 0 -2.194877 1.749889 -0.388500 8 1 0 0.304873 -1.480707 -0.462235 9 1 0 -0.130031 -1.331267 1.254757 10 17 0 2.961339 -0.390047 -0.320780 11 1 0 1.789047 0.183029 1.638830 12 1 0 0.722186 2.209632 0.725254 13 1 0 1.063646 1.665466 -0.935495 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0895712 0.6829316 0.6394030 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.5472089839 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999853 -0.016990 0.001958 -0.001199 Ang= -1.96 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49088498 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0043 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 -0.000487550 -0.003437283 -0.000473462 2 6 0.000077524 0.003162318 -0.000352538 3 6 -0.000779319 -0.003105386 0.000129431 4 6 -0.000527764 0.003303912 0.008052383 5 6 0.006728556 -0.001422860 -0.001484830 6 17 -0.004708479 0.000153277 -0.000370218 7 1 -0.000144254 -0.000255269 -0.004959691 8 1 -0.000613017 0.000599938 -0.000389280 9 1 0.000232527 0.000607085 0.000077767 10 17 -0.000082692 -0.000512946 0.000078189 11 1 0.000472632 -0.000403082 -0.000408257 12 1 -0.000496096 0.000681615 -0.000433364 13 1 0.000327933 0.000628681 0.000533870 ------------------------------------------------------------------- Cartesian Forces: Max 0.008052383 RMS 0.002315270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006351167 RMS 0.001241513 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -3.95D-04 DEPred=-2.66D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 6.02D-01 DXNew= 1.5473D+00 1.8069D+00 Trust test= 1.48D+00 RLast= 6.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.01087 0.02757 0.03006 0.03012 Eigenvalues --- 0.03957 0.05041 0.05071 0.05175 0.05927 Eigenvalues --- 0.06058 0.06169 0.07314 0.07456 0.08015 Eigenvalues --- 0.10719 0.13576 0.20380 0.23402 0.25554 Eigenvalues --- 0.25593 0.26033 0.27168 0.29371 0.29638 Eigenvalues --- 0.34211 0.34235 0.34550 0.34634 0.34707 Eigenvalues --- 0.46134 0.50604 1.08498 RFO step: Lambda=-3.70812860D-04 EMin= 4.30691229D-04 Quartic linear search produced a step of 0.73512. Iteration 1 RMS(Cart)= 0.10996339 RMS(Int)= 0.00476467 Iteration 2 RMS(Cart)= 0.00570084 RMS(Int)= 0.00099650 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00099649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93862 -0.00061 -0.00095 -0.00265 -0.00348 2.93514 R2 2.87859 0.00046 -0.00220 -0.00045 -0.00266 2.87593 R3 2.07053 -0.00007 -0.00073 -0.00057 -0.00130 2.06923 R4 2.06783 0.00026 0.00035 0.00078 0.00113 2.06896 R5 2.93683 -0.00043 -0.00056 -0.00222 -0.00284 2.93399 R6 3.42001 -0.00027 -0.00175 -0.00157 -0.00332 3.41669 R7 2.05881 0.00007 0.00001 0.00030 0.00031 2.05912 R8 2.86978 -0.00044 0.00342 0.00013 0.00350 2.87329 R9 2.06863 0.00019 0.00031 0.00076 0.00107 2.06970 R10 2.07097 -0.00029 -0.00082 -0.00100 -0.00182 2.06915 R11 2.49515 0.00635 -0.00536 0.00276 -0.00259 2.49255 R12 3.33387 -0.00470 0.01288 -0.00230 0.01058 3.34445 R13 2.03565 0.00487 -0.00612 0.00388 -0.00225 2.03340 A1 1.53041 -0.00018 -0.00355 -0.00378 -0.01108 1.51933 A2 2.00426 0.00059 0.01188 0.01132 0.02397 2.02823 A3 1.98354 -0.00054 -0.00914 -0.01036 -0.01893 1.96462 A4 2.03162 0.00039 0.01018 0.01091 0.02200 2.05363 A5 1.99617 -0.00024 -0.01207 -0.01069 -0.02219 1.97398 A6 1.89899 -0.00005 0.00171 0.00139 0.00283 1.90182 A7 1.57797 0.00031 -0.00059 0.00012 -0.00400 1.57396 A8 2.02224 0.00017 0.00888 0.00730 0.01719 2.03943 A9 1.99251 -0.00035 -0.01075 -0.00871 -0.01892 1.97359 A10 2.02620 0.00017 0.01030 0.00780 0.01895 2.04515 A11 1.99553 -0.00039 -0.00976 -0.00958 -0.01866 1.97687 A12 1.84833 0.00007 0.00132 0.00218 0.00312 1.85146 A13 1.53389 0.00005 -0.00555 -0.00413 -0.01332 1.52057 A14 1.98941 -0.00058 -0.00962 -0.01006 -0.01968 1.96973 A15 2.01088 0.00046 0.01177 0.01023 0.02335 2.03423 A16 1.99222 -0.00030 -0.01044 -0.00879 -0.01889 1.97333 A17 2.02775 0.00018 0.01049 0.00847 0.02007 2.04782 A18 1.89319 0.00013 0.00202 0.00271 0.00444 1.89763 A19 1.62301 -0.00006 -0.00161 -0.00150 -0.00675 1.61626 A20 2.32943 -0.00227 0.01521 -0.00020 0.01618 2.34561 A21 2.33067 0.00233 -0.01360 0.00142 -0.01080 2.31987 A22 2.14259 -0.00169 0.00369 -0.00091 0.00277 2.14536 A23 2.16680 0.00185 -0.00314 0.00075 -0.00239 2.16441 A24 1.97378 -0.00016 -0.00056 0.00015 -0.00041 1.97337 D1 0.13190 -0.00044 0.06054 0.03420 0.09489 0.22680 D2 2.21741 -0.00002 0.07439 0.04527 0.11952 2.33693 D3 -1.91113 -0.00008 0.07452 0.04695 0.12184 -1.78929 D4 2.19392 0.00003 0.07246 0.04680 0.11900 2.31292 D5 -2.00376 0.00044 0.08631 0.05787 0.14362 -1.86013 D6 0.15089 0.00039 0.08644 0.05955 0.14594 0.29683 D7 -1.88690 -0.00001 0.07725 0.04948 0.12698 -1.75992 D8 0.19861 0.00041 0.09110 0.06055 0.15160 0.35021 D9 2.35326 0.00035 0.09123 0.06223 0.15392 2.50717 D10 -0.13519 0.00045 -0.06197 -0.03494 -0.09673 -0.23192 D11 2.99412 0.00020 -0.07990 -0.05822 -0.13892 2.85520 D12 -2.17191 -0.00020 -0.07555 -0.04799 -0.12271 -2.29462 D13 0.95740 -0.00045 -0.09348 -0.07128 -0.16490 0.79250 D14 1.87173 -0.00027 -0.07610 -0.05004 -0.12596 1.74576 D15 -1.28215 -0.00052 -0.09402 -0.07333 -0.16815 -1.45030 D16 -0.13229 0.00040 -0.06062 -0.03427 -0.09470 -0.22700 D17 1.88476 0.00000 -0.07675 -0.04771 -0.12455 1.76021 D18 -2.19309 0.00008 -0.07198 -0.04382 -0.11542 -2.30850 D19 -2.21438 -0.00002 -0.07325 -0.04494 -0.11785 -2.33222 D20 -0.19732 -0.00042 -0.08938 -0.05838 -0.14770 -0.34502 D21 2.00801 -0.00034 -0.08461 -0.05449 -0.13856 1.86945 D22 1.90806 0.00008 -0.07548 -0.04627 -0.12193 1.78613 D23 -2.35807 -0.00032 -0.09161 -0.05971 -0.15178 -2.50984 D24 -0.15274 -0.00025 -0.08684 -0.05582 -0.14264 -0.29537 D25 0.13525 -0.00046 0.06200 0.03494 0.09675 0.23200 D26 -2.99405 -0.00016 0.08029 0.05827 0.13760 -2.85645 D27 -1.87917 0.00020 0.07740 0.04958 0.12743 -1.75174 D28 1.27472 0.00050 0.09569 0.07291 0.16828 1.44300 D29 2.18054 0.00013 0.07455 0.04613 0.12046 2.30100 D30 -0.94876 0.00043 0.09283 0.06946 0.16131 -0.78745 D31 -3.13232 0.00017 0.01058 0.01539 0.02616 -3.10616 D32 0.00233 0.00018 0.00819 0.01402 0.02241 0.02474 D33 -0.00765 -0.00021 -0.01434 -0.01671 -0.03125 -0.03891 D34 3.12700 -0.00020 -0.01673 -0.01809 -0.03501 3.09200 Item Value Threshold Converged? Maximum Force 0.006351 0.000450 NO RMS Force 0.001242 0.000300 NO Maximum Displacement 0.382008 0.001800 NO RMS Displacement 0.110167 0.001200 NO Predicted change in Energy=-3.711428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080309 0.156026 -0.014275 2 6 0 0.014546 -0.090066 1.516377 3 6 0 1.542330 0.182596 1.470527 4 6 0 1.439008 0.072418 -0.042431 5 6 0 2.336196 -0.099983 -0.993797 6 17 0 4.073266 -0.201958 -0.670686 7 1 0 2.094785 -0.202359 -2.037389 8 1 0 1.805064 1.190068 1.810411 9 1 0 2.184200 -0.540365 1.984567 10 17 0 -0.983685 0.979372 2.578840 11 1 0 -0.231821 -1.112715 1.800647 12 1 0 -0.641149 -0.587750 -0.589821 13 1 0 -0.460176 1.153854 -0.256612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553208 0.000000 3 C 2.199613 1.552601 0.000000 4 C 1.521876 2.117870 1.520479 0.000000 5 C 2.620019 3.419230 2.604413 1.319002 0.000000 6 Cl 4.220333 4.611830 3.337411 2.722003 1.769806 7 H 2.992067 4.119376 3.571956 2.117877 1.076031 8 H 2.820168 2.220619 1.095239 2.194575 3.132078 9 H 3.099731 2.264811 1.094946 2.244891 3.014580 10 Cl 2.866746 1.808035 2.871230 3.682807 4.995033 11 H 2.219595 1.089641 2.221356 2.755566 3.928009 12 H 1.094988 2.261349 3.099363 2.250003 3.043961 13 H 1.094846 2.217248 2.817158 2.195969 3.152023 6 7 8 9 10 6 Cl 0.000000 7 H 2.404634 0.000000 8 H 3.638450 4.102238 0.000000 9 H 3.276196 4.037124 1.780020 0.000000 10 Cl 6.125987 5.673009 2.900344 3.563462 0.000000 11 H 5.046854 4.579559 3.074379 2.489693 2.355358 12 H 4.730866 3.119185 3.860791 3.822606 3.551565 13 H 4.749925 3.396808 3.066791 3.858236 2.888649 11 12 13 11 H 0.000000 12 H 2.481426 0.000000 13 H 3.069494 1.782404 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.720830 1.329463 0.003251 2 6 0 1.441866 0.064613 0.544284 3 6 0 0.212216 -0.804372 0.165608 4 6 0 -0.552414 0.496238 -0.023099 5 6 0 -1.838241 0.778320 -0.105836 6 17 0 -3.099996 -0.461818 -0.058483 7 1 0 -2.230847 1.775852 -0.198749 8 1 0 0.354084 -1.358111 -0.768628 9 1 0 -0.153235 -1.495737 0.932007 10 17 0 3.023063 -0.364004 -0.220629 11 1 0 1.626679 0.104486 1.617398 12 1 0 0.738193 2.210961 0.652603 13 1 0 1.067450 1.615958 -0.994979 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5211815 0.6716258 0.6260893 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 390.9147983447 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.25D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999917 -0.012720 0.001819 -0.001162 Ang= -1.48 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49128541 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0043 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 -0.000767734 -0.003325474 -0.001098360 2 6 0.000052607 0.002409941 -0.000376901 3 6 -0.001495983 -0.002444062 -0.000260716 4 6 0.001044057 0.004268818 0.011476519 5 6 0.008258269 -0.002246184 -0.002492013 6 17 -0.007122559 0.000515592 -0.000761448 7 1 0.000183042 -0.000568342 -0.005906822 8 1 -0.000550440 0.000542936 -0.000265135 9 1 -0.000089411 0.000333836 -0.000180413 10 17 0.000175106 -0.000266344 -0.000186172 11 1 0.000396793 -0.000351884 -0.000275872 12 1 -0.000292100 0.000512933 -0.000177064 13 1 0.000208355 0.000618235 0.000504397 ------------------------------------------------------------------- Cartesian Forces: Max 0.011476519 RMS 0.002981832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007804552 RMS 0.001675404 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -4.00D-04 DEPred=-3.71D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 2.6022D+00 2.2162D+00 Trust test= 1.08D+00 RLast= 7.39D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.01096 0.02751 0.03009 0.03016 Eigenvalues --- 0.03922 0.04883 0.04977 0.05189 0.05918 Eigenvalues --- 0.05999 0.06097 0.07434 0.07529 0.07914 Eigenvalues --- 0.10777 0.13559 0.20370 0.23408 0.25390 Eigenvalues --- 0.25584 0.25955 0.27443 0.29150 0.29601 Eigenvalues --- 0.34211 0.34233 0.34551 0.34636 0.34705 Eigenvalues --- 0.45757 0.49567 0.85471 RFO step: Lambda=-3.70819927D-04 EMin= 6.88780502D-04 Quartic linear search produced a step of 0.19376. Iteration 1 RMS(Cart)= 0.03949656 RMS(Int)= 0.00064355 Iteration 2 RMS(Cart)= 0.00077122 RMS(Int)= 0.00016850 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93514 -0.00091 -0.00067 -0.00329 -0.00399 2.93115 R2 2.87593 0.00064 -0.00051 0.00024 -0.00024 2.87568 R3 2.06923 -0.00011 -0.00025 -0.00053 -0.00078 2.06845 R4 2.06896 0.00038 0.00022 0.00108 0.00130 2.07026 R5 2.93399 -0.00064 -0.00055 -0.00275 -0.00331 2.93068 R6 3.41669 -0.00036 -0.00064 -0.00181 -0.00245 3.41424 R7 2.05912 0.00017 0.00006 0.00051 0.00057 2.05969 R8 2.87329 -0.00094 0.00068 -0.00150 -0.00082 2.87247 R9 2.06970 0.00029 0.00021 0.00099 0.00119 2.07089 R10 2.06915 -0.00036 -0.00035 -0.00101 -0.00137 2.06778 R11 2.49255 0.00780 -0.00050 0.00587 0.00536 2.49792 R12 3.34445 -0.00716 0.00205 -0.01037 -0.00832 3.33613 R13 2.03340 0.00574 -0.00044 0.00753 0.00709 2.04050 A1 1.51933 -0.00022 -0.00215 -0.00204 -0.00485 1.51448 A2 2.02823 0.00048 0.00464 0.00719 0.01202 2.04024 A3 1.96462 -0.00052 -0.00367 -0.00831 -0.01204 1.95257 A4 2.05363 0.00039 0.00426 0.00772 0.01211 2.06573 A5 1.97398 -0.00023 -0.00430 -0.00730 -0.01160 1.96238 A6 1.90182 0.00003 0.00055 0.00137 0.00195 1.90377 A7 1.57396 0.00032 -0.00078 0.00062 -0.00080 1.57316 A8 2.03943 0.00001 0.00333 0.00360 0.00709 2.04651 A9 1.97359 -0.00026 -0.00367 -0.00487 -0.00847 1.96512 A10 2.04515 0.00003 0.00367 0.00349 0.00730 2.05244 A11 1.97687 -0.00035 -0.00362 -0.00627 -0.00980 1.96708 A12 1.85146 0.00021 0.00061 0.00243 0.00300 1.85446 A13 1.52057 0.00020 -0.00258 -0.00166 -0.00489 1.51568 A14 1.96973 -0.00047 -0.00381 -0.00755 -0.01136 1.95837 A15 2.03423 0.00017 0.00453 0.00570 0.01039 2.04462 A16 1.97333 -0.00030 -0.00366 -0.00554 -0.00921 1.96412 A17 2.04782 0.00006 0.00389 0.00468 0.00874 2.05656 A18 1.89763 0.00026 0.00086 0.00281 0.00367 1.90130 A19 1.61626 -0.00011 -0.00131 -0.00105 -0.00305 1.61321 A20 2.34561 -0.00413 0.00314 -0.00921 -0.00606 2.33955 A21 2.31987 0.00422 -0.00209 0.00896 0.00685 2.32672 A22 2.14536 -0.00227 0.00054 -0.00193 -0.00139 2.14397 A23 2.16441 0.00267 -0.00046 0.00142 0.00096 2.16537 A24 1.97337 -0.00039 -0.00008 0.00054 0.00045 1.97382 D1 0.22680 -0.00043 0.01839 0.00879 0.02723 0.25403 D2 2.33693 -0.00021 0.02316 0.01431 0.03747 2.37440 D3 -1.78929 -0.00014 0.02361 0.01644 0.04012 -1.74918 D4 2.31292 0.00000 0.02306 0.01805 0.04110 2.35402 D5 -1.86013 0.00022 0.02783 0.02357 0.05134 -1.80880 D6 0.29683 0.00030 0.02828 0.02570 0.05399 0.35082 D7 -1.75992 -0.00001 0.02460 0.01869 0.04330 -1.71662 D8 0.35021 0.00021 0.02937 0.02421 0.05354 0.40374 D9 2.50717 0.00028 0.02982 0.02634 0.05618 2.56336 D10 -0.23192 0.00041 -0.01874 -0.00889 -0.02761 -0.25953 D11 2.85520 0.00030 -0.02692 -0.03289 -0.05971 2.79549 D12 -2.29462 -0.00010 -0.02378 -0.01772 -0.04147 -2.33609 D13 0.79250 -0.00022 -0.03195 -0.04172 -0.07357 0.71894 D14 1.74576 -0.00028 -0.02441 -0.01981 -0.04422 1.70154 D15 -1.45030 -0.00040 -0.03258 -0.04382 -0.07632 -1.52662 D16 -0.22700 0.00031 -0.01835 -0.00893 -0.02731 -0.25430 D17 1.76021 0.00001 -0.02413 -0.01670 -0.04084 1.71937 D18 -2.30850 0.00010 -0.02236 -0.01463 -0.03695 -2.34546 D19 -2.33222 0.00009 -0.02283 -0.01457 -0.03739 -2.36962 D20 -0.34502 -0.00020 -0.02862 -0.02234 -0.05092 -0.39594 D21 1.86945 -0.00012 -0.02685 -0.02027 -0.04704 1.82242 D22 1.78613 0.00009 -0.02362 -0.01533 -0.03901 1.74713 D23 -2.50984 -0.00020 -0.02941 -0.02310 -0.05254 -2.56238 D24 -0.29537 -0.00012 -0.02764 -0.02103 -0.04865 -0.34403 D25 0.23200 -0.00044 0.01875 0.00884 0.02756 0.25956 D26 -2.85645 0.00010 0.02666 0.03318 0.05992 -2.79653 D27 -1.75174 0.00002 0.02469 0.01857 0.04322 -1.70852 D28 1.44300 0.00056 0.03261 0.04292 0.07558 1.51858 D29 2.30100 -0.00012 0.02334 0.01550 0.03873 2.33973 D30 -0.78745 0.00042 0.03126 0.03985 0.07109 -0.71635 D31 -3.10616 0.00017 0.00507 0.01481 0.01994 -3.08623 D32 0.02474 0.00033 0.00434 0.01905 0.02345 0.04819 D33 -0.03891 -0.00028 -0.00606 -0.01860 -0.02472 -0.06363 D34 3.09200 -0.00012 -0.00678 -0.01436 -0.02121 3.07079 Item Value Threshold Converged? Maximum Force 0.007805 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.139791 0.001800 NO RMS Displacement 0.039553 0.001200 NO Predicted change in Energy=-2.239162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076324 0.176310 -0.013219 2 6 0 0.021305 -0.099912 1.509961 3 6 0 1.540723 0.208438 1.472223 4 6 0 1.442517 0.086133 -0.039707 5 6 0 2.333918 -0.128650 -0.991829 6 17 0 4.065464 -0.254305 -0.671506 7 1 0 2.086343 -0.251300 -2.035667 8 1 0 1.764043 1.230890 1.797264 9 1 0 2.204024 -0.484433 1.998800 10 17 0 -1.009879 0.905398 2.600973 11 1 0 -0.190995 -1.138949 1.761556 12 1 0 -0.650119 -0.539331 -0.610474 13 1 0 -0.438764 1.188848 -0.222015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551099 0.000000 3 C 2.195999 1.550849 0.000000 4 C 1.521747 2.110906 1.520044 0.000000 5 C 2.619150 3.407045 2.610428 1.321841 0.000000 6 Cl 4.215825 4.597592 3.344252 2.719360 1.765403 7 H 2.991701 4.105944 3.579713 2.124201 1.079784 8 H 2.788717 2.211495 1.095870 2.188221 3.154703 9 H 3.112040 2.269599 1.094222 2.249656 3.014518 10 Cl 2.870034 1.806736 2.874961 3.695759 5.015821 11 H 2.211986 1.089940 2.213145 2.722817 3.870015 12 H 1.094575 2.267188 3.113932 2.257456 3.036209 13 H 1.095533 2.207330 2.783884 2.188249 3.164835 6 7 8 9 10 6 Cl 0.000000 7 H 2.403719 0.000000 8 H 3.687434 4.122151 0.000000 9 H 3.263197 4.042910 1.782283 0.000000 10 Cl 6.149239 5.694117 2.906293 3.552945 0.000000 11 H 4.981950 4.515870 3.072391 2.494151 2.356809 12 H 4.724583 3.098767 3.841753 3.867487 3.539782 13 H 4.751085 3.426299 2.988581 3.836172 2.894093 11 12 13 11 H 0.000000 12 H 2.489350 0.000000 13 H 3.068319 1.783864 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.715574 1.322130 -0.014697 2 6 0 1.428106 0.053594 0.522911 3 6 0 0.216460 -0.813686 0.092943 4 6 0 -0.556193 0.487302 -0.051876 5 6 0 -1.845390 0.777496 -0.083836 6 17 0 -3.106094 -0.457578 -0.040636 7 1 0 -2.238220 1.782132 -0.132058 8 1 0 0.384148 -1.311856 -0.868638 9 1 0 -0.152152 -1.549186 0.814392 10 17 0 3.040567 -0.352038 -0.184004 11 1 0 1.566122 0.077199 1.603820 12 1 0 0.736032 2.210159 0.624897 13 1 0 1.066691 1.593996 -1.016194 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6791899 0.6684945 0.6229499 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 390.9062277771 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.19D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999992 -0.003998 0.000563 -0.000582 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49159774 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0043 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 -0.000625316 -0.001208912 -0.001157578 2 6 -0.000143151 0.000290064 -0.000073750 3 6 -0.001112230 -0.000449693 -0.000568586 4 6 0.002012945 0.002372269 0.007936575 5 6 0.004901149 -0.001697651 -0.002177299 6 17 -0.005349536 0.000486420 -0.000584282 7 1 0.000359929 -0.000351773 -0.003131483 8 1 -0.000133356 0.000207798 -0.000037295 9 1 -0.000111688 0.000054887 -0.000181393 10 17 0.000218542 -0.000055547 -0.000197715 11 1 0.000072177 -0.000164145 0.000021982 12 1 -0.000019710 0.000216939 -0.000013502 13 1 -0.000069753 0.000299344 0.000164327 ------------------------------------------------------------------- Cartesian Forces: Max 0.007936575 RMS 0.001954845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005387634 RMS 0.001115340 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -3.12D-04 DEPred=-2.24D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 3.7272D+00 8.3168D-01 Trust test= 1.39D+00 RLast= 2.77D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.01031 0.02745 0.03002 0.03009 Eigenvalues --- 0.04126 0.04811 0.04943 0.05200 0.05979 Eigenvalues --- 0.06016 0.06127 0.07549 0.07607 0.07929 Eigenvalues --- 0.10804 0.13344 0.17701 0.20775 0.23468 Eigenvalues --- 0.25349 0.25585 0.26149 0.28934 0.29516 Eigenvalues --- 0.34182 0.34223 0.34435 0.34573 0.34697 Eigenvalues --- 0.36048 0.46452 0.67779 RFO step: Lambda=-2.37098346D-04 EMin= 9.59658923D-04 Quartic linear search produced a step of 0.99417. Iteration 1 RMS(Cart)= 0.01587487 RMS(Int)= 0.00031529 Iteration 2 RMS(Cart)= 0.00032553 RMS(Int)= 0.00022610 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00022610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93115 -0.00030 -0.00396 0.00165 -0.00245 2.92871 R2 2.87568 0.00058 -0.00024 0.00264 0.00247 2.87815 R3 2.06845 -0.00012 -0.00078 -0.00011 -0.00088 2.06757 R4 2.07026 0.00027 0.00129 0.00043 0.00172 2.07198 R5 2.93068 -0.00005 -0.00329 0.00213 -0.00111 2.92957 R6 3.41424 -0.00028 -0.00244 -0.00019 -0.00263 3.41161 R7 2.05969 0.00015 0.00056 0.00039 0.00095 2.06064 R8 2.87247 -0.00085 -0.00082 -0.00434 -0.00514 2.86732 R9 2.07089 0.00016 0.00119 0.00009 0.00127 2.07217 R10 2.06778 -0.00019 -0.00136 0.00028 -0.00108 2.06670 R11 2.49792 0.00444 0.00533 0.00484 0.01017 2.50809 R12 3.33613 -0.00539 -0.00827 -0.01612 -0.02439 3.31174 R13 2.04050 0.00298 0.00705 0.00488 0.01194 2.05243 A1 1.51448 -0.00023 -0.00482 0.00282 -0.00214 1.51234 A2 2.04024 0.00019 0.01195 -0.00808 0.00412 2.04437 A3 1.95257 -0.00014 -0.01197 0.00617 -0.00614 1.94644 A4 2.06573 0.00018 0.01204 -0.00769 0.00430 2.07003 A5 1.96238 -0.00001 -0.01153 0.00927 -0.00235 1.96004 A6 1.90377 -0.00003 0.00193 -0.00098 0.00103 1.90480 A7 1.57316 0.00006 -0.00080 0.00110 0.00009 1.57325 A8 2.04651 -0.00005 0.00704 -0.00690 0.00018 2.04669 A9 1.96512 0.00001 -0.00842 0.00894 0.00054 1.96565 A10 2.05244 -0.00005 0.00725 -0.00872 -0.00145 2.05100 A11 1.96708 -0.00008 -0.00974 0.00767 -0.00204 1.96504 A12 1.85446 0.00009 0.00299 -0.00083 0.00216 1.85662 A13 1.51568 0.00015 -0.00486 0.00492 -0.00013 1.51554 A14 1.95837 -0.00001 -0.01129 0.00798 -0.00309 1.95527 A15 2.04462 -0.00013 0.01033 -0.00895 0.00117 2.04579 A16 1.96412 -0.00007 -0.00916 0.00749 -0.00171 1.96241 A17 2.05656 -0.00007 0.00869 -0.00851 0.00021 2.05677 A18 1.90130 0.00012 0.00365 -0.00110 0.00258 1.90388 A19 1.61321 0.00004 -0.00303 0.00311 -0.00020 1.61301 A20 2.33955 -0.00335 -0.00602 -0.01875 -0.02489 2.31467 A21 2.32672 0.00330 0.00681 0.01593 0.02221 2.34893 A22 2.14397 -0.00164 -0.00138 -0.00488 -0.00628 2.13769 A23 2.16537 0.00191 0.00095 0.00341 0.00435 2.16972 A24 1.97382 -0.00027 0.00045 0.00151 0.00194 1.97577 D1 0.25403 -0.00011 0.02707 -0.02296 0.00415 0.25818 D2 2.37440 -0.00015 0.03725 -0.03469 0.00257 2.37696 D3 -1.74918 -0.00006 0.03988 -0.03365 0.00625 -1.74293 D4 2.35402 0.00001 0.04086 -0.03208 0.00885 2.36287 D5 -1.80880 -0.00003 0.05104 -0.04380 0.00727 -1.80153 D6 0.35082 0.00006 0.05367 -0.04277 0.01094 0.36176 D7 -1.71662 0.00001 0.04305 -0.03483 0.00820 -1.70842 D8 0.40374 -0.00003 0.05322 -0.04656 0.00662 0.41037 D9 2.56336 0.00006 0.05586 -0.04552 0.01030 2.57366 D10 -0.25953 0.00004 -0.02745 0.02285 -0.00462 -0.26416 D11 2.79549 0.00014 -0.05936 0.02764 -0.03090 2.76460 D12 -2.33609 -0.00009 -0.04123 0.03239 -0.00917 -2.34526 D13 0.71894 0.00002 -0.07314 0.03717 -0.03544 0.68350 D14 1.70154 -0.00021 -0.04396 0.03177 -0.01244 1.68910 D15 -1.52662 -0.00010 -0.07587 0.03656 -0.03871 -1.56533 D16 -0.25430 -0.00001 -0.02715 0.02239 -0.00482 -0.25913 D17 1.71937 -0.00003 -0.04060 0.03350 -0.00708 1.71229 D18 -2.34546 0.00001 -0.03674 0.03146 -0.00527 -2.35072 D19 -2.36962 0.00002 -0.03717 0.03259 -0.00463 -2.37425 D20 -0.39594 0.00000 -0.05062 0.04370 -0.00688 -0.40283 D21 1.82242 0.00005 -0.04676 0.04166 -0.00507 1.81735 D22 1.74713 0.00001 -0.03878 0.03424 -0.00459 1.74254 D23 -2.56238 -0.00001 -0.05223 0.04536 -0.00685 -2.56923 D24 -0.34403 0.00003 -0.04837 0.04332 -0.00503 -0.34906 D25 0.25956 -0.00007 0.02740 -0.02293 0.00447 0.26403 D26 -2.79653 0.00037 0.05957 -0.02481 0.03556 -2.76097 D27 -1.70852 -0.00011 0.04297 -0.03457 0.00809 -1.70044 D28 1.51858 0.00033 0.07514 -0.03646 0.03918 1.55776 D29 2.33973 -0.00014 0.03851 -0.03241 0.00579 2.34552 D30 -0.71635 0.00030 0.07068 -0.03430 0.03688 -0.67947 D31 -3.08623 0.00005 0.01982 -0.00411 0.01573 -3.07049 D32 0.04819 0.00021 0.02331 0.00307 0.02640 0.07459 D33 -0.06363 -0.00017 -0.02458 0.00071 -0.02389 -0.08752 D34 3.07079 -0.00001 -0.02108 0.00788 -0.01322 3.05757 Item Value Threshold Converged? Maximum Force 0.005388 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.041462 0.001800 NO RMS Displacement 0.015864 0.001200 NO Predicted change in Energy=-2.267356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066539 0.181247 -0.013586 2 6 0 0.023225 -0.103747 1.507142 3 6 0 1.539346 0.218827 1.481978 4 6 0 1.454196 0.098536 -0.028170 5 6 0 2.332095 -0.138936 -0.994824 6 17 0 4.052542 -0.276246 -0.690767 7 1 0 2.071214 -0.264269 -2.041651 8 1 0 1.747071 1.244628 1.809075 9 1 0 2.205581 -0.467429 2.012313 10 17 0 -1.021948 0.885582 2.597150 11 1 0 -0.179012 -1.147150 1.751029 12 1 0 -0.635577 -0.528455 -0.621527 13 1 0 -0.429939 1.196551 -0.211803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549804 0.000000 3 C 2.194764 1.550262 0.000000 4 C 1.523052 2.108502 1.517322 0.000000 5 C 2.611282 3.404696 2.625069 1.327223 0.000000 6 Cl 4.199370 4.593034 3.358879 2.707564 1.752496 7 H 2.980188 4.100483 3.596140 2.136924 1.086101 8 H 2.782455 2.209281 1.096545 2.185125 3.180935 9 H 3.112487 2.269392 1.093651 2.246880 3.027670 10 Cl 2.867897 1.805347 2.872003 3.693648 5.020111 11 H 2.211595 1.090445 2.211568 2.717471 3.855108 12 H 1.094108 2.268398 3.116641 2.261048 3.016315 13 H 1.096445 2.202477 2.775414 2.188451 3.166303 6 7 8 9 10 6 Cl 0.000000 7 H 2.398060 0.000000 8 H 3.725247 4.148485 0.000000 9 H 3.279399 4.061274 1.784006 0.000000 10 Cl 6.157166 5.692827 2.901283 3.548185 0.000000 11 H 4.962549 4.497490 3.071443 2.493305 2.357639 12 H 4.695409 3.068105 3.837794 3.874663 3.536759 13 H 4.742486 3.426092 2.970797 3.829032 2.887455 11 12 13 11 H 0.000000 12 H 2.494044 0.000000 13 H 3.067346 1.784882 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.704683 1.311829 -0.016743 2 6 0 1.424203 0.048098 0.519138 3 6 0 0.227307 -0.828649 0.069619 4 6 0 -0.558358 0.462198 -0.067165 5 6 0 -1.849208 0.770649 -0.076391 6 17 0 -3.108259 -0.447673 -0.034900 7 1 0 -2.236158 1.784824 -0.112922 8 1 0 0.411321 -1.311118 -0.897734 9 1 0 -0.138729 -1.576756 0.778439 10 17 0 3.046337 -0.336457 -0.173736 11 1 0 1.548423 0.063740 1.602372 12 1 0 0.713480 2.199804 0.622393 13 1 0 1.062590 1.584980 -1.016484 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8016125 0.6673434 0.6226221 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1955570306 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.17D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002255 0.000189 -0.000715 Ang= -0.27 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49180893 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0043 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 -0.000164519 0.000648670 -0.000584190 2 6 -0.000074614 -0.000598525 0.000188240 3 6 0.000126988 0.000402131 -0.000369117 4 6 0.001053538 -0.000353263 -0.000732822 5 6 -0.001587100 0.000076657 -0.000308767 6 17 0.000360118 -0.000039903 -0.000068891 7 1 0.000265137 0.000078489 0.001520404 8 1 0.000007913 -0.000232544 0.000082579 9 1 0.000201079 -0.000001165 0.000133183 10 17 -0.000171405 0.000108796 0.000227039 11 1 0.000011545 0.000148843 -0.000003623 12 1 0.000048445 -0.000030041 -0.000083061 13 1 -0.000077124 -0.000208145 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587100 RMS 0.000472636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001538129 RMS 0.000288477 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 DE= -2.11D-04 DEPred=-2.27D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 3.7272D+00 3.4132D-01 Trust test= 9.31D-01 RLast= 1.14D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.01035 0.02750 0.03008 0.03019 Eigenvalues --- 0.04146 0.04794 0.04937 0.05205 0.05972 Eigenvalues --- 0.06022 0.06134 0.07563 0.07678 0.07935 Eigenvalues --- 0.10800 0.13344 0.17612 0.20627 0.23485 Eigenvalues --- 0.25366 0.25623 0.26240 0.28878 0.29539 Eigenvalues --- 0.34210 0.34242 0.34547 0.34639 0.34697 Eigenvalues --- 0.37875 0.46488 0.71846 RFO step: Lambda=-3.32715374D-05 EMin= 8.80286647D-04 Quartic linear search produced a step of -0.05256. Iteration 1 RMS(Cart)= 0.02373658 RMS(Int)= 0.00021326 Iteration 2 RMS(Cart)= 0.00026627 RMS(Int)= 0.00003468 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92871 0.00044 0.00013 0.00084 0.00097 2.92967 R2 2.87815 0.00011 -0.00013 0.00036 0.00024 2.87839 R3 2.06757 0.00004 0.00005 -0.00021 -0.00016 2.06740 R4 2.07198 -0.00017 -0.00009 -0.00005 -0.00014 2.07184 R5 2.92957 0.00034 0.00006 0.00064 0.00069 2.93026 R6 3.41161 0.00030 0.00014 0.00022 0.00036 3.41197 R7 2.06064 -0.00015 -0.00005 -0.00023 -0.00028 2.06036 R8 2.86732 -0.00014 0.00027 -0.00071 -0.00044 2.86689 R9 2.07217 -0.00019 -0.00007 -0.00019 -0.00026 2.07191 R10 2.06670 0.00019 0.00006 0.00009 0.00015 2.06685 R11 2.50809 -0.00149 -0.00053 -0.00123 -0.00177 2.50632 R12 3.31174 0.00034 0.00128 -0.00014 0.00114 3.31287 R13 2.05243 -0.00154 -0.00063 -0.00235 -0.00297 2.04946 A1 1.51234 -0.00017 0.00011 -0.00412 -0.00413 1.50821 A2 2.04437 0.00003 -0.00022 0.00421 0.00402 2.04839 A3 1.94644 0.00010 0.00032 -0.00277 -0.00243 1.94401 A4 2.07003 -0.00003 -0.00023 0.00277 0.00259 2.07262 A5 1.96004 0.00015 0.00012 -0.00171 -0.00157 1.95846 A6 1.90480 -0.00007 -0.00005 0.00059 0.00052 1.90532 A7 1.57325 -0.00005 -0.00000 -0.00213 -0.00225 1.57100 A8 2.04669 0.00004 -0.00001 0.00319 0.00322 2.04992 A9 1.96565 0.00003 -0.00003 -0.00236 -0.00237 1.96329 A10 2.05100 0.00003 0.00008 0.00281 0.00293 2.05393 A11 1.96504 -0.00000 0.00011 -0.00277 -0.00265 1.96239 A12 1.85662 -0.00005 -0.00011 0.00063 0.00050 1.85712 A13 1.51554 -0.00006 0.00001 -0.00372 -0.00384 1.51171 A14 1.95527 0.00009 0.00016 -0.00306 -0.00289 1.95239 A15 2.04579 0.00000 -0.00006 0.00423 0.00422 2.05001 A16 1.96241 0.00012 0.00009 -0.00167 -0.00156 1.96085 A17 2.05677 -0.00002 -0.00001 0.00313 0.00317 2.05994 A18 1.90388 -0.00010 -0.00014 0.00022 0.00007 1.90395 A19 1.61301 0.00024 0.00001 -0.00157 -0.00168 1.61132 A20 2.31467 -0.00035 0.00131 -0.00178 -0.00044 2.31423 A21 2.34893 0.00011 -0.00117 0.00191 0.00079 2.34972 A22 2.13769 0.00035 0.00033 0.00058 0.00091 2.13860 A23 2.16972 -0.00028 -0.00023 -0.00031 -0.00054 2.16918 A24 1.97577 -0.00008 -0.00010 -0.00026 -0.00036 1.97540 D1 0.25818 0.00006 -0.00022 0.02125 0.02102 0.27920 D2 2.37696 0.00007 -0.00014 0.02426 0.02411 2.40107 D3 -1.74293 0.00007 -0.00033 0.02573 0.02541 -1.71752 D4 2.36287 -0.00007 -0.00046 0.02310 0.02261 2.38548 D5 -1.80153 -0.00005 -0.00038 0.02611 0.02570 -1.77583 D6 0.36176 -0.00005 -0.00058 0.02759 0.02701 0.38877 D7 -1.70842 -0.00004 -0.00043 0.02503 0.02461 -1.68381 D8 0.41037 -0.00003 -0.00035 0.02805 0.02770 0.43806 D9 2.57366 -0.00003 -0.00054 0.02952 0.02900 2.60266 D10 -0.26416 -0.00010 0.00024 -0.02187 -0.02162 -0.28578 D11 2.76460 -0.00008 0.00162 -0.03400 -0.03240 2.73220 D12 -2.34526 -0.00003 0.00048 -0.02498 -0.02447 -2.36973 D13 0.68350 -0.00001 0.00186 -0.03711 -0.03525 0.64825 D14 1.68910 -0.00005 0.00065 -0.02678 -0.02613 1.66297 D15 -1.56533 -0.00002 0.00203 -0.03891 -0.03690 -1.60223 D16 -0.25913 -0.00008 0.00025 -0.02142 -0.02116 -0.28029 D17 1.71229 0.00004 0.00037 -0.02512 -0.02475 1.68754 D18 -2.35072 -0.00002 0.00028 -0.02391 -0.02361 -2.37434 D19 -2.37425 -0.00011 0.00024 -0.02475 -0.02449 -2.39874 D20 -0.40283 0.00001 0.00036 -0.02845 -0.02809 -0.43091 D21 1.81735 -0.00005 0.00027 -0.02724 -0.02695 1.79040 D22 1.74254 -0.00006 0.00024 -0.02553 -0.02529 1.71724 D23 -2.56923 0.00006 0.00036 -0.02922 -0.02888 -2.59811 D24 -0.34906 -0.00000 0.00026 -0.02801 -0.02775 -0.37681 D25 0.26403 0.00011 -0.00023 0.02187 0.02163 0.28566 D26 -2.76097 0.00013 -0.00187 0.03482 0.03292 -2.72805 D27 -1.70044 0.00003 -0.00042 0.02696 0.02656 -1.67388 D28 1.55776 0.00005 -0.00206 0.03991 0.03784 1.59560 D29 2.34552 0.00007 -0.00030 0.02535 0.02503 2.37056 D30 -0.67947 0.00009 -0.00194 0.03829 0.03632 -0.64315 D31 -3.07049 -0.00002 -0.00083 0.00728 0.00646 -3.06403 D32 0.07459 -0.00011 -0.00139 0.00565 0.00427 0.07886 D33 -0.08752 -0.00000 0.00126 -0.01015 -0.00890 -0.09642 D34 3.05757 -0.00009 0.00069 -0.01178 -0.01110 3.04647 Item Value Threshold Converged? Maximum Force 0.001538 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.088514 0.001800 NO RMS Displacement 0.023765 0.001200 NO Predicted change in Energy=-1.743323D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065547 0.196397 -0.013892 2 6 0 0.027648 -0.111156 1.502752 3 6 0 1.538858 0.235532 1.480511 4 6 0 1.454784 0.104493 -0.028571 5 6 0 2.329108 -0.155480 -0.991384 6 17 0 4.048953 -0.307236 -0.687318 7 1 0 2.066082 -0.294127 -2.034358 8 1 0 1.725712 1.267709 1.799579 9 1 0 2.217631 -0.433242 2.017404 10 17 0 -1.034601 0.838743 2.611482 11 1 0 -0.154862 -1.162398 1.727079 12 1 0 -0.640747 -0.498046 -0.633392 13 1 0 -0.420764 1.217951 -0.193532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550317 0.000000 3 C 2.192918 1.550627 0.000000 4 C 1.523177 2.104322 1.517092 0.000000 5 C 2.610303 3.394024 2.624434 1.326288 0.000000 6 Cl 4.199554 4.583203 3.360752 2.707985 1.753098 7 H 2.977708 4.086544 3.593440 2.134424 1.084527 8 H 2.764959 2.207441 1.096407 2.183714 3.190460 9 H 3.120178 2.272583 1.093730 2.248801 3.023638 10 Cl 2.871283 1.805537 2.875005 3.702167 5.028287 11 H 2.210267 1.090295 2.209908 2.697828 3.817595 12 H 1.094023 2.271464 3.123684 2.262766 3.010905 13 H 1.096368 2.201131 2.758204 2.187391 3.175638 6 7 8 9 10 6 Cl 0.000000 7 H 2.397178 0.000000 8 H 3.750008 4.153825 0.000000 9 H 3.268813 4.056981 1.784003 0.000000 10 Cl 6.167485 5.699252 2.909043 3.542300 0.000000 11 H 4.922669 4.453639 3.073636 2.498936 2.358108 12 H 4.693890 3.054704 3.825882 3.898877 3.531478 13 H 4.748514 3.443751 2.929561 3.817827 2.896326 11 12 13 11 H 0.000000 12 H 2.499854 0.000000 13 H 3.070100 1.785081 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.703386 1.310494 -0.032288 2 6 0 1.415387 0.043153 0.506586 3 6 0 0.227972 -0.829530 0.023976 4 6 0 -0.560574 0.462058 -0.083557 5 6 0 -1.850299 0.770698 -0.063830 6 17 0 -3.110630 -0.447190 -0.023022 7 1 0 -2.236124 1.784242 -0.072143 8 1 0 0.424589 -1.280739 -0.955749 9 1 0 -0.140451 -1.601333 0.705762 10 17 0 3.054494 -0.333477 -0.150254 11 1 0 1.512798 0.049468 1.592503 12 1 0 0.713783 2.201414 0.602566 13 1 0 1.064492 1.577048 -1.032575 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8609185 0.6660965 0.6212583 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1427067375 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.15D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001787 0.000315 -0.000167 Ang= -0.21 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. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49181780 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0043 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 -0.000034080 -0.000112923 -0.000260452 2 6 0.000089902 0.000037683 -0.000038100 3 6 0.000013966 -0.000234895 -0.000163010 4 6 0.000304988 0.000475666 -0.000013733 5 6 -0.000519587 -0.000086522 -0.000085420 6 17 0.000139910 -0.000030664 -0.000081892 7 1 0.000066214 0.000056160 0.000452495 8 1 -0.000049852 -0.000058863 0.000050360 9 1 0.000017808 -0.000046511 0.000008665 10 17 -0.000071945 0.000132551 0.000096914 11 1 -0.000010870 0.000053079 -0.000008995 12 1 0.000057258 -0.000101944 0.000009376 13 1 -0.000003712 -0.000082819 0.000033793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519587 RMS 0.000166898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000458397 RMS 0.000108117 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -8.87D-06 DEPred=-1.74D-05 R= 5.09D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.7272D+00 4.5714D-01 Trust test= 5.09D-01 RLast= 1.52D-01 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00167 0.01037 0.02738 0.02998 0.03010 Eigenvalues --- 0.04233 0.04751 0.04912 0.05191 0.05948 Eigenvalues --- 0.05988 0.06150 0.07574 0.07811 0.07863 Eigenvalues --- 0.10786 0.13230 0.16726 0.20394 0.23488 Eigenvalues --- 0.25289 0.25412 0.26055 0.28781 0.29549 Eigenvalues --- 0.34169 0.34215 0.34477 0.34576 0.34697 Eigenvalues --- 0.37376 0.45467 0.68769 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 RFO step: Lambda=-1.37446580D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61200 0.38800 Iteration 1 RMS(Cart)= 0.00928299 RMS(Int)= 0.00003222 Iteration 2 RMS(Cart)= 0.00003903 RMS(Int)= 0.00000578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92967 0.00002 -0.00038 0.00090 0.00053 2.93020 R2 2.87839 -0.00005 -0.00009 0.00032 0.00022 2.87861 R3 2.06740 0.00003 0.00006 0.00012 0.00018 2.06758 R4 2.07184 -0.00008 0.00006 -0.00038 -0.00032 2.07152 R5 2.93026 -0.00001 -0.00027 0.00053 0.00026 2.93052 R6 3.41197 0.00017 -0.00014 0.00101 0.00087 3.41284 R7 2.06036 -0.00005 0.00011 -0.00032 -0.00021 2.06015 R8 2.86689 -0.00012 0.00017 -0.00065 -0.00048 2.86641 R9 2.07191 -0.00005 0.00010 -0.00037 -0.00027 2.07164 R10 2.06685 0.00004 -0.00006 0.00035 0.00029 2.06714 R11 2.50632 -0.00040 0.00069 -0.00098 -0.00030 2.50602 R12 3.31287 0.00013 -0.00044 0.00005 -0.00039 3.31249 R13 2.04946 -0.00046 0.00115 -0.00189 -0.00074 2.04872 A1 1.50821 -0.00005 0.00160 -0.00030 0.00132 1.50953 A2 2.04839 0.00003 -0.00156 0.00013 -0.00144 2.04695 A3 1.94401 -0.00003 0.00094 -0.00014 0.00080 1.94481 A4 2.07262 0.00003 -0.00100 -0.00075 -0.00176 2.07086 A5 1.95846 -0.00001 0.00061 0.00101 0.00163 1.96009 A6 1.90532 0.00002 -0.00020 0.00004 -0.00016 1.90516 A7 1.57100 0.00003 0.00087 0.00026 0.00115 1.57215 A8 2.04992 0.00003 -0.00125 0.00044 -0.00082 2.04910 A9 1.96329 -0.00005 0.00092 -0.00024 0.00068 1.96397 A10 2.05393 0.00001 -0.00114 0.00000 -0.00115 2.05278 A11 1.96239 -0.00005 0.00103 -0.00026 0.00077 1.96316 A12 1.85712 0.00003 -0.00019 -0.00018 -0.00037 1.85676 A13 1.51171 -0.00002 0.00149 0.00013 0.00163 1.51334 A14 1.95239 -0.00004 0.00112 -0.00077 0.00035 1.95274 A15 2.05001 0.00001 -0.00164 0.00050 -0.00114 2.04887 A16 1.96085 0.00000 0.00061 0.00074 0.00134 1.96219 A17 2.05994 0.00004 -0.00123 0.00019 -0.00105 2.05889 A18 1.90395 0.00000 -0.00003 -0.00062 -0.00064 1.90331 A19 1.61132 0.00009 0.00065 0.00090 0.00157 1.61290 A20 2.31423 -0.00032 0.00017 -0.00263 -0.00246 2.31176 A21 2.34972 0.00021 -0.00031 0.00102 0.00071 2.35043 A22 2.13860 0.00027 -0.00035 0.00116 0.00081 2.13940 A23 2.16918 -0.00018 0.00021 -0.00071 -0.00050 2.16868 A24 1.97540 -0.00009 0.00014 -0.00044 -0.00030 1.97510 D1 0.27920 -0.00009 -0.00815 -0.00175 -0.00990 0.26930 D2 2.40107 -0.00006 -0.00935 -0.00145 -0.01080 2.39027 D3 -1.71752 -0.00004 -0.00986 -0.00154 -0.01140 -1.72891 D4 2.38548 -0.00009 -0.00877 -0.00275 -0.01152 2.37397 D5 -1.77583 -0.00005 -0.00997 -0.00245 -0.01242 -1.78824 D6 0.38877 -0.00004 -0.01048 -0.00254 -0.01301 0.37576 D7 -1.68381 -0.00006 -0.00955 -0.00270 -0.01225 -1.69606 D8 0.43806 -0.00002 -0.01075 -0.00241 -0.01315 0.42491 D9 2.60266 -0.00001 -0.01125 -0.00249 -0.01375 2.58891 D10 -0.28578 0.00009 0.00839 0.00166 0.01005 -0.27573 D11 2.73220 0.00004 0.01257 -0.00371 0.00886 2.74106 D12 -2.36973 0.00008 0.00950 0.00187 0.01136 -2.35837 D13 0.64825 0.00003 0.01368 -0.00350 0.01017 0.65842 D14 1.66297 0.00003 0.01014 0.00148 0.01162 1.67459 D15 -1.60223 -0.00002 0.01432 -0.00390 0.01042 -1.59181 D16 -0.28029 0.00009 0.00821 0.00166 0.00987 -0.27041 D17 1.68754 0.00008 0.00960 0.00243 0.01203 1.69958 D18 -2.37434 0.00006 0.00916 0.00126 0.01042 -2.36391 D19 -2.39874 0.00004 0.00950 0.00099 0.01049 -2.38825 D20 -0.43091 0.00002 0.01090 0.00176 0.01265 -0.41826 D21 1.79040 0.00000 0.01046 0.00059 0.01104 1.80144 D22 1.71724 0.00003 0.00981 0.00147 0.01129 1.72853 D23 -2.59811 0.00002 0.01121 0.00224 0.01345 -2.58466 D24 -0.37681 0.00000 0.01077 0.00107 0.01184 -0.36497 D25 0.28566 -0.00008 -0.00839 -0.00163 -0.01003 0.27563 D26 -2.72805 0.00003 -0.01277 0.00437 -0.00840 -2.73645 D27 -1.67388 -0.00003 -0.01030 -0.00093 -0.01124 -1.68511 D28 1.59560 0.00008 -0.01468 0.00507 -0.00961 1.58599 D29 2.37056 -0.00007 -0.00971 -0.00093 -0.01064 2.35992 D30 -0.64315 0.00004 -0.01409 0.00507 -0.00902 -0.65217 D31 -3.06403 0.00005 -0.00251 0.00359 0.00108 -3.06294 D32 0.07886 0.00004 -0.00166 0.00195 0.00029 0.07915 D33 -0.09642 -0.00005 0.00345 -0.00418 -0.00072 -0.09714 D34 3.04647 -0.00006 0.00431 -0.00582 -0.00152 3.04496 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.034504 0.001800 NO RMS Displacement 0.009282 0.001200 NO Predicted change in Energy=-6.913962D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065207 0.190977 -0.014685 2 6 0 0.025971 -0.107879 1.504104 3 6 0 1.539440 0.229439 1.481761 4 6 0 1.455613 0.105144 -0.027649 5 6 0 2.329679 -0.148392 -0.992195 6 17 0 4.050204 -0.297077 -0.691669 7 1 0 2.065598 -0.283892 -2.034908 8 1 0 1.733587 1.258344 1.806509 9 1 0 2.213673 -0.446678 2.015482 10 17 0 -1.030595 0.857001 2.606061 11 1 0 -0.164117 -1.156086 1.735675 12 1 0 -0.635530 -0.510832 -0.630551 13 1 0 -0.426062 1.209067 -0.201577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550596 0.000000 3 C 2.194475 1.550765 0.000000 4 C 1.523295 2.106068 1.516837 0.000000 5 C 2.608864 3.397090 2.624441 1.326130 0.000000 6 Cl 4.199179 4.588210 3.362283 2.708248 1.752892 7 H 2.974413 4.088480 3.592674 2.133663 1.084135 8 H 2.773387 2.207706 1.096266 2.184325 3.188569 9 H 3.117928 2.272077 1.093884 2.248010 3.024658 10 Cl 2.871215 1.805999 2.874538 3.699047 5.024908 11 H 2.210910 1.090182 2.210489 2.706204 3.830893 12 H 1.094118 2.270839 3.120955 2.261812 3.009088 13 H 1.096199 2.201824 2.767037 2.188515 3.172046 6 7 8 9 10 6 Cl 0.000000 7 H 2.396482 0.000000 8 H 3.745256 4.152735 0.000000 9 H 3.274735 4.056364 1.783606 0.000000 10 Cl 6.166152 5.694440 2.905350 3.545932 0.000000 11 H 4.938663 4.466503 3.071770 2.497086 2.358151 12 H 4.691005 3.052837 3.831704 3.888903 3.535916 13 H 4.748222 3.434880 2.949393 3.824270 2.893483 11 12 13 11 H 0.000000 12 H 2.497521 0.000000 13 H 3.068470 1.784922 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.702695 1.310905 -0.025829 2 6 0 1.418777 0.044806 0.511358 3 6 0 0.228358 -0.830654 0.040886 4 6 0 -0.559541 0.459864 -0.079835 5 6 0 -1.848990 0.769419 -0.069034 6 17 0 -3.111180 -0.446211 -0.027208 7 1 0 -2.233416 1.782979 -0.085225 8 1 0 0.422386 -1.294846 -0.933115 9 1 0 -0.139730 -1.593561 0.733032 10 17 0 3.052537 -0.333603 -0.158918 11 1 0 1.526109 0.054272 1.596203 12 1 0 0.709310 2.199607 0.612339 13 1 0 1.064488 1.582358 -1.024364 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8469009 0.6661598 0.6214614 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1196208470 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000564 -0.000095 0.000037 Ang= 0.07 deg. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1114.49182517 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0043 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 0.000033689 0.000231170 -0.000040063 2 6 0.000056313 -0.000268769 -0.000013227 3 6 -0.000074599 0.000159389 -0.000088890 4 6 0.000073299 -0.000042603 -0.000067180 5 6 -0.000307758 -0.000082757 -0.000007872 6 17 0.000213597 -0.000012099 -0.000009289 7 1 -0.000001016 0.000060317 0.000172980 8 1 0.000030641 0.000015922 0.000055242 9 1 -0.000023296 -0.000014996 -0.000034707 10 17 0.000030521 0.000026016 -0.000025388 11 1 -0.000058380 -0.000008624 0.000039962 12 1 0.000054345 -0.000051894 0.000044823 13 1 -0.000027356 -0.000011071 -0.000026389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307758 RMS 0.000099505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209057 RMS 0.000053670 Search for a local minimum. Step number 17 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -7.36D-06 DEPred=-6.91D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 3.7272D+00 1.8451D-01 Trust test= 1.07D+00 RLast= 6.15D-02 DXMaxT set to 2.22D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00168 0.00900 0.02715 0.03000 0.03053 Eigenvalues --- 0.04447 0.04740 0.04990 0.05196 0.05942 Eigenvalues --- 0.05974 0.06158 0.07554 0.07796 0.08359 Eigenvalues --- 0.10787 0.13045 0.17049 0.20098 0.23485 Eigenvalues --- 0.25285 0.25476 0.26022 0.28827 0.29575 Eigenvalues --- 0.33589 0.34216 0.34309 0.34583 0.34713 Eigenvalues --- 0.35318 0.45736 0.66490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 RFO step: Lambda=-1.71081742D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32960 -0.23930 -0.09030 Iteration 1 RMS(Cart)= 0.00113247 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000265 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93020 0.00001 0.00026 0.00004 0.00030 2.93050 R2 2.87861 -0.00005 0.00009 -0.00024 -0.00014 2.87847 R3 2.06758 -0.00002 0.00004 -0.00007 -0.00002 2.06756 R4 2.07152 0.00000 -0.00012 0.00004 -0.00008 2.07144 R5 2.93052 -0.00000 0.00015 -0.00005 0.00010 2.93062 R6 3.41284 -0.00002 0.00032 -0.00017 0.00015 3.41299 R7 2.06015 0.00003 -0.00010 0.00012 0.00002 2.06017 R8 2.86641 -0.00005 -0.00020 -0.00020 -0.00040 2.86601 R9 2.07164 0.00004 -0.00011 0.00015 0.00004 2.07169 R10 2.06714 -0.00002 0.00011 -0.00011 0.00000 2.06715 R11 2.50602 -0.00017 -0.00026 -0.00000 -0.00026 2.50576 R12 3.31249 0.00021 -0.00003 0.00038 0.00035 3.31284 R13 2.04872 -0.00017 -0.00051 -0.00004 -0.00056 2.04816 A1 1.50953 -0.00001 0.00006 -0.00010 -0.00005 1.50948 A2 2.04695 -0.00006 -0.00011 -0.00096 -0.00106 2.04589 A3 1.94481 0.00005 0.00004 0.00086 0.00091 1.94571 A4 2.07086 -0.00002 -0.00035 -0.00076 -0.00110 2.06976 A5 1.96009 0.00003 0.00039 0.00072 0.00111 1.96120 A6 1.90516 0.00001 -0.00000 0.00026 0.00025 1.90542 A7 1.57215 -0.00003 0.00018 -0.00031 -0.00015 1.57200 A8 2.04910 -0.00001 0.00002 -0.00063 -0.00061 2.04849 A9 1.96397 0.00003 0.00001 0.00071 0.00072 1.96469 A10 2.05278 -0.00002 -0.00011 -0.00067 -0.00078 2.05201 A11 1.96316 0.00005 0.00001 0.00101 0.00103 1.96418 A12 1.85676 -0.00001 -0.00008 -0.00002 -0.00010 1.85666 A13 1.51334 -0.00000 0.00019 -0.00009 0.00010 1.51344 A14 1.95274 0.00005 -0.00015 0.00063 0.00049 1.95323 A15 2.04887 -0.00005 0.00001 -0.00062 -0.00061 2.04825 A16 1.96219 0.00004 0.00030 0.00078 0.00108 1.96327 A17 2.05889 -0.00002 -0.00006 -0.00067 -0.00073 2.05816 A18 1.90331 -0.00001 -0.00020 0.00003 -0.00018 1.90313 A19 1.61290 0.00001 0.00037 -0.00017 0.00018 1.61308 A20 2.31176 -0.00008 -0.00085 -0.00017 -0.00102 2.31075 A21 2.35043 0.00007 0.00031 0.00037 0.00068 2.35111 A22 2.13940 0.00013 0.00035 0.00050 0.00084 2.14025 A23 2.16868 -0.00012 -0.00022 -0.00042 -0.00064 2.16804 A24 1.97510 -0.00002 -0.00013 -0.00007 -0.00021 1.97490 D1 0.26930 0.00005 -0.00136 0.00118 -0.00018 0.26912 D2 2.39027 -0.00000 -0.00138 0.00001 -0.00137 2.38890 D3 -1.72891 0.00001 -0.00146 0.00008 -0.00138 -1.73029 D4 2.37397 0.00000 -0.00175 0.00003 -0.00172 2.37224 D5 -1.78824 -0.00005 -0.00177 -0.00114 -0.00292 -1.79116 D6 0.37576 -0.00004 -0.00185 -0.00107 -0.00292 0.37284 D7 -1.69606 0.00002 -0.00182 0.00037 -0.00145 -1.69751 D8 0.42491 -0.00003 -0.00183 -0.00080 -0.00264 0.42227 D9 2.58891 -0.00003 -0.00191 -0.00073 -0.00264 2.58627 D10 -0.27573 -0.00006 0.00136 -0.00123 0.00014 -0.27559 D11 2.74106 -0.00004 -0.00001 -0.00095 -0.00095 2.74011 D12 -2.35837 0.00002 0.00154 0.00013 0.00166 -2.35671 D13 0.65842 0.00003 0.00017 0.00041 0.00058 0.65899 D14 1.67459 0.00000 0.00147 -0.00026 0.00121 1.67580 D15 -1.59181 0.00001 0.00010 0.00001 0.00012 -1.59169 D16 -0.27041 -0.00005 0.00134 -0.00118 0.00016 -0.27025 D17 1.69958 -0.00000 0.00173 -0.00031 0.00142 1.70100 D18 -2.36391 -0.00001 0.00130 -0.00022 0.00108 -2.36283 D19 -2.38825 -0.00001 0.00125 -0.00003 0.00121 -2.38704 D20 -0.41826 0.00004 0.00163 0.00084 0.00247 -0.41578 D21 1.80144 0.00003 0.00120 0.00093 0.00213 1.80357 D22 1.72853 -0.00002 0.00144 -0.00036 0.00108 1.72961 D23 -2.58466 0.00003 0.00183 0.00052 0.00234 -2.58232 D24 -0.36497 0.00002 0.00140 0.00060 0.00200 -0.36297 D25 0.27563 0.00006 -0.00135 0.00123 -0.00012 0.27552 D26 -2.73645 0.00006 0.00020 0.00101 0.00122 -2.73523 D27 -1.68511 -0.00000 -0.00131 0.00050 -0.00081 -1.68592 D28 1.58599 0.00001 0.00025 0.00028 0.00053 1.58652 D29 2.35992 -0.00000 -0.00125 0.00031 -0.00094 2.35898 D30 -0.65217 0.00000 0.00031 0.00009 0.00040 -0.65177 D31 -3.06294 -0.00002 0.00094 -0.00086 0.00008 -3.06286 D32 0.07915 0.00003 0.00048 0.00109 0.00157 0.08072 D33 -0.09714 -0.00002 -0.00104 -0.00053 -0.00157 -0.09871 D34 3.04496 0.00003 -0.00150 0.00142 -0.00009 3.04487 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.003754 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-8.541367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064724 0.191124 -0.014876 2 6 0 0.025910 -0.108060 1.504045 3 6 0 1.539377 0.229534 1.482138 4 6 0 1.456053 0.105770 -0.027132 5 6 0 2.329505 -0.148308 -0.991902 6 17 0 4.050613 -0.297001 -0.693643 7 1 0 2.064409 -0.283029 -2.034151 8 1 0 1.733919 1.257904 1.808415 9 1 0 2.213186 -0.447513 2.015221 10 17 0 -1.030297 0.858342 2.605142 11 1 0 -0.165191 -1.155964 1.736208 12 1 0 -0.633543 -0.512171 -0.630417 13 1 0 -0.426961 1.208510 -0.202687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550756 0.000000 3 C 2.194463 1.550817 0.000000 4 C 1.523219 2.106071 1.516627 0.000000 5 C 2.608088 3.396752 2.624489 1.325992 0.000000 6 Cl 4.199403 4.589528 3.364160 2.708912 1.753077 7 H 2.972457 4.087166 3.592029 2.132929 1.083840 8 H 2.774441 2.208120 1.096289 2.184916 3.189660 9 H 3.117374 2.271719 1.093886 2.247349 3.024210 10 Cl 2.870888 1.806078 2.873980 3.698265 5.023976 11 H 2.211568 1.090194 2.211269 2.707355 3.831640 12 H 1.094108 2.270267 3.120032 2.261021 3.007112 13 H 1.096159 2.202585 2.768306 2.189200 3.172052 6 7 8 9 10 6 Cl 0.000000 7 H 2.396281 0.000000 8 H 3.747679 4.153193 0.000000 9 H 3.276696 4.055441 1.783511 0.000000 10 Cl 6.167045 5.692360 2.904360 3.545905 0.000000 11 H 4.941153 4.466401 3.072229 2.497284 2.358152 12 H 4.689522 3.049905 3.832225 3.886830 3.536179 13 H 4.749344 3.433056 2.952350 3.825167 2.893188 11 12 13 11 H 0.000000 12 H 2.496946 0.000000 13 H 3.068970 1.785042 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.702514 1.310508 -0.025772 2 6 0 1.419127 0.044844 0.512193 3 6 0 0.229154 -0.831235 0.041573 4 6 0 -0.559115 0.458722 -0.080092 5 6 0 -1.848314 0.768719 -0.068980 6 17 0 -3.112108 -0.445522 -0.027456 7 1 0 -2.231632 1.782368 -0.086052 8 1 0 0.423793 -1.297058 -0.931553 9 1 0 -0.139104 -1.593178 0.734692 10 17 0 3.052500 -0.333176 -0.159454 11 1 0 1.527522 0.054643 1.596941 12 1 0 0.707653 2.198362 0.613570 13 1 0 1.064905 1.583370 -1.023662 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8504129 0.6659955 0.6213774 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1082215021 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000003 0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1114.49182607 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0043 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 -0.000013540 -0.000028216 -0.000004770 2 6 0.000014635 0.000012251 -0.000018116 3 6 -0.000001660 -0.000024792 0.000039695 4 6 0.000014160 0.000051295 -0.000041942 5 6 -0.000081739 -0.000001411 0.000019785 6 17 0.000102245 -0.000017160 0.000030252 7 1 -0.000030125 -0.000000441 -0.000032530 8 1 -0.000008689 0.000003994 -0.000001962 9 1 0.000006961 0.000000319 -0.000008198 10 17 -0.000005007 0.000006937 0.000006856 11 1 -0.000003247 0.000002951 -0.000000503 12 1 0.000004203 -0.000005253 -0.000002644 13 1 0.000001802 -0.000000472 0.000014077 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102245 RMS 0.000027637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106954 RMS 0.000015201 Search for a local minimum. Step number 18 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -8.99D-07 DEPred=-8.54D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 9.63D-03 DXMaxT set to 2.22D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00172 0.00759 0.02714 0.03029 0.03080 Eigenvalues --- 0.04499 0.04758 0.04983 0.05191 0.05959 Eigenvalues --- 0.05975 0.06201 0.07546 0.07821 0.08611 Eigenvalues --- 0.10778 0.13307 0.17161 0.20326 0.23552 Eigenvalues --- 0.25315 0.25566 0.26123 0.28823 0.29674 Eigenvalues --- 0.31949 0.34218 0.34325 0.34583 0.34719 Eigenvalues --- 0.34955 0.47006 0.67950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 RFO step: Lambda=-1.19213954D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01007 0.11840 -0.06254 -0.06593 Iteration 1 RMS(Cart)= 0.00045474 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93050 -0.00001 0.00013 -0.00013 0.00000 2.93050 R2 2.87847 0.00000 0.00004 -0.00004 0.00001 2.87847 R3 2.06756 0.00000 0.00001 -0.00001 -0.00000 2.06756 R4 2.07144 -0.00000 -0.00005 0.00004 -0.00001 2.07143 R5 2.93062 -0.00001 0.00008 -0.00010 -0.00002 2.93060 R6 3.41299 0.00001 0.00014 -0.00009 0.00004 3.41304 R7 2.06017 -0.00000 -0.00005 0.00004 -0.00000 2.06016 R8 2.86601 0.00002 -0.00009 0.00012 0.00003 2.86604 R9 2.07169 0.00000 -0.00005 0.00006 0.00001 2.07169 R10 2.06715 0.00000 0.00005 -0.00005 -0.00001 2.06714 R11 2.50576 -0.00002 -0.00016 0.00009 -0.00007 2.50569 R12 3.31284 0.00011 0.00003 0.00025 0.00028 3.31311 R13 2.04816 0.00004 -0.00030 0.00027 -0.00003 2.04813 A1 1.50948 0.00000 -0.00010 0.00007 -0.00004 1.50944 A2 2.04589 0.00000 0.00007 -0.00002 0.00005 2.04594 A3 1.94571 -0.00001 -0.00005 -0.00008 -0.00013 1.94559 A4 2.06976 -0.00000 -0.00007 0.00004 -0.00003 2.06973 A5 1.96120 -0.00000 0.00012 -0.00010 0.00001 1.96121 A6 1.90542 0.00001 0.00002 0.00007 0.00009 1.90551 A7 1.57200 0.00001 -0.00000 0.00002 0.00002 1.57202 A8 2.04849 0.00000 0.00010 -0.00008 0.00003 2.04852 A9 1.96469 -0.00001 -0.00006 0.00001 -0.00005 1.96464 A10 2.05201 -0.00000 0.00004 -0.00004 -0.00000 2.05201 A11 1.96418 -0.00000 -0.00007 0.00008 0.00001 1.96420 A12 1.85666 0.00000 -0.00002 0.00001 -0.00001 1.85665 A13 1.51344 -0.00000 -0.00004 0.00001 -0.00004 1.51340 A14 1.95323 -0.00001 -0.00014 0.00001 -0.00013 1.95310 A15 2.04825 0.00001 0.00013 0.00003 0.00016 2.04841 A16 1.96327 -0.00000 0.00008 -0.00010 -0.00002 1.96325 A17 2.05816 -0.00000 0.00007 -0.00009 -0.00002 2.05814 A18 1.90313 0.00000 -0.00008 0.00011 0.00003 1.90316 A19 1.61308 -0.00000 0.00009 -0.00009 -0.00000 1.61308 A20 2.31075 0.00000 -0.00036 0.00022 -0.00013 2.31061 A21 2.35111 0.00000 0.00015 -0.00014 0.00001 2.35111 A22 2.14025 -0.00001 0.00017 -0.00017 -0.00000 2.14024 A23 2.16804 -0.00002 -0.00011 0.00006 -0.00005 2.16799 A24 1.97490 0.00003 -0.00006 0.00011 0.00005 1.97495 D1 0.26912 -0.00000 0.00011 -0.00000 0.00011 0.26923 D2 2.38890 -0.00000 0.00019 -0.00006 0.00013 2.38903 D3 -1.73029 -0.00000 0.00020 -0.00010 0.00010 -1.73019 D4 2.37224 -0.00000 -0.00001 0.00008 0.00007 2.37231 D5 -1.79116 -0.00000 0.00007 0.00002 0.00009 -1.79107 D6 0.37284 -0.00000 0.00008 -0.00002 0.00006 0.37289 D7 -1.69751 -0.00000 0.00003 0.00009 0.00012 -1.69739 D8 0.42227 0.00000 0.00011 0.00003 0.00014 0.42241 D9 2.58627 -0.00000 0.00012 -0.00001 0.00011 2.58638 D10 -0.27559 0.00001 -0.00013 0.00002 -0.00011 -0.27570 D11 2.74011 -0.00000 -0.00101 -0.00008 -0.00108 2.73902 D12 -2.35671 0.00000 -0.00014 -0.00001 -0.00014 -2.35685 D13 0.65899 -0.00000 -0.00101 -0.00011 -0.00112 0.65788 D14 1.67580 -0.00000 -0.00022 -0.00004 -0.00026 1.67553 D15 -1.59169 -0.00001 -0.00109 -0.00014 -0.00123 -1.59293 D16 -0.27025 0.00001 -0.00012 0.00001 -0.00011 -0.27036 D17 1.70100 0.00000 -0.00007 -0.00009 -0.00016 1.70084 D18 -2.36283 0.00001 -0.00021 0.00011 -0.00010 -2.36293 D19 -2.38704 0.00000 -0.00026 0.00010 -0.00015 -2.38719 D20 -0.41578 -0.00000 -0.00020 -0.00000 -0.00020 -0.41599 D21 1.80357 0.00000 -0.00034 0.00019 -0.00014 1.80343 D22 1.72961 0.00000 -0.00021 0.00006 -0.00015 1.72946 D23 -2.58232 -0.00000 -0.00015 -0.00005 -0.00020 -2.58253 D24 -0.36297 0.00000 -0.00029 0.00015 -0.00014 -0.36311 D25 0.27552 -0.00001 0.00014 -0.00003 0.00011 0.27563 D26 -2.73523 0.00000 0.00110 0.00003 0.00114 -2.73409 D27 -1.68592 0.00000 0.00030 -0.00003 0.00027 -1.68565 D28 1.58652 0.00001 0.00127 0.00003 0.00130 1.58781 D29 2.35898 0.00000 0.00027 -0.00001 0.00027 2.35924 D30 -0.65177 0.00001 0.00124 0.00005 0.00129 -0.65048 D31 -3.06286 0.00002 0.00057 0.00044 0.00101 -3.06185 D32 0.08072 0.00001 0.00033 0.00041 0.00074 0.08146 D33 -0.09871 0.00001 -0.00070 0.00032 -0.00037 -0.09909 D34 3.04487 -0.00000 -0.00093 0.00029 -0.00064 3.04423 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001992 0.001800 NO RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-5.819909D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064691 0.191365 -0.014915 2 6 0 0.026032 -0.108167 1.503932 3 6 0 1.539388 0.229884 1.482136 4 6 0 1.456106 0.106298 -0.027165 5 6 0 2.329408 -0.148431 -0.991847 6 17 0 4.050570 -0.298055 -0.693500 7 1 0 2.064183 -0.283406 -2.034015 8 1 0 1.733465 1.258307 1.808537 9 1 0 2.213512 -0.446941 2.015094 10 17 0 -1.030485 0.857611 2.605317 11 1 0 -0.164770 -1.156191 1.735787 12 1 0 -0.633340 -0.511881 -0.630668 13 1 0 -0.427124 1.208746 -0.202335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550756 0.000000 3 C 2.194473 1.550807 0.000000 4 C 1.523223 2.106031 1.516640 0.000000 5 C 2.607981 3.396480 2.624470 1.325954 0.000000 6 Cl 4.199450 4.589300 3.364245 2.709012 1.753225 7 H 2.972251 4.086788 3.591962 2.132856 1.083824 8 H 2.774293 2.208022 1.096292 2.184915 3.190017 9 H 3.117463 2.271811 1.093883 2.247345 3.023944 10 Cl 2.870933 1.806101 2.873991 3.698319 5.024001 11 H 2.211533 1.090192 2.211266 2.707234 3.830991 12 H 1.094107 2.270303 3.120081 2.261006 3.006729 13 H 1.096151 2.202489 2.768173 2.189208 3.172337 6 7 8 9 10 6 Cl 0.000000 7 H 2.396440 0.000000 8 H 3.748524 4.153487 0.000000 9 H 3.276192 4.055160 1.783531 0.000000 10 Cl 6.167242 5.692301 2.904278 3.545946 0.000000 11 H 4.940336 4.465578 3.072196 2.497453 2.358165 12 H 4.689209 3.049298 3.832108 3.887009 3.536217 13 H 4.749887 3.433391 2.951984 3.825082 2.893139 11 12 13 11 H 0.000000 12 H 2.496958 0.000000 13 H 3.068888 1.785091 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.702501 1.310504 -0.025836 2 6 0 1.418903 0.044673 0.512017 3 6 0 0.229183 -0.831288 0.040574 4 6 0 -0.559094 0.458703 -0.080834 5 6 0 -1.848230 0.768771 -0.069014 6 17 0 -3.112184 -0.445502 -0.027098 7 1 0 -2.231436 1.782457 -0.085452 8 1 0 0.424334 -1.296586 -0.932704 9 1 0 -0.139408 -1.593589 0.733120 10 17 0 3.052623 -0.333106 -0.158987 11 1 0 1.526800 0.054153 1.596815 12 1 0 0.707358 2.198188 0.613743 13 1 0 1.065327 1.583533 -1.023513 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8512308 0.6659772 0.6213558 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1050141319 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000055 0.000009 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1114.49182613 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0043 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 -0.000007317 -0.000002140 0.000005530 2 6 0.000008991 -0.000004580 -0.000012583 3 6 0.000000101 -0.000004308 0.000024022 4 6 -0.000014748 0.000023030 0.000000404 5 6 -0.000005238 -0.000015194 0.000014595 6 17 0.000042373 -0.000001375 0.000014325 7 1 -0.000019318 -0.000000841 -0.000045114 8 1 -0.000003463 0.000001625 -0.000002909 9 1 -0.000000057 -0.000002151 -0.000004686 10 17 -0.000000290 0.000003728 0.000000204 11 1 -0.000001767 0.000001363 0.000003249 12 1 0.000003380 -0.000000965 -0.000000959 13 1 -0.000002646 0.000001807 0.000003922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045114 RMS 0.000013101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048228 RMS 0.000009010 Search for a local minimum. Step number 19 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -6.27D-08 DEPred=-5.82D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 3.39D-03 DXMaxT set to 2.22D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 0 0 1 0 0 1 0 Eigenvalues --- 0.00166 0.00680 0.02714 0.03006 0.03323 Eigenvalues --- 0.04555 0.04755 0.04958 0.05188 0.05970 Eigenvalues --- 0.05987 0.06205 0.07570 0.07802 0.08721 Eigenvalues --- 0.10811 0.13041 0.16944 0.20236 0.23480 Eigenvalues --- 0.25264 0.25587 0.26006 0.28681 0.29531 Eigenvalues --- 0.31925 0.34221 0.34324 0.34573 0.34725 Eigenvalues --- 0.34911 0.43569 0.69795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 RFO step: Lambda=-2.73342756D-08. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.39807 -0.35333 -0.04489 0.00015 0.00000 Iteration 1 RMS(Cart)= 0.00013023 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93050 -0.00000 0.00001 -0.00002 -0.00001 2.93049 R2 2.87847 0.00000 -0.00000 0.00002 0.00002 2.87849 R3 2.06756 -0.00000 -0.00000 -0.00000 -0.00000 2.06756 R4 2.07143 0.00000 -0.00001 0.00001 0.00000 2.07143 R5 2.93060 -0.00000 -0.00000 -0.00002 -0.00002 2.93058 R6 3.41304 0.00000 0.00002 -0.00000 0.00002 3.41306 R7 2.06016 -0.00000 -0.00000 -0.00000 -0.00000 2.06016 R8 2.86604 0.00001 -0.00001 0.00005 0.00004 2.86608 R9 2.07169 0.00000 0.00000 -0.00000 -0.00000 2.07169 R10 2.06714 -0.00000 -0.00000 -0.00000 -0.00001 2.06713 R11 2.50569 0.00003 -0.00004 0.00005 0.00001 2.50570 R12 3.31311 0.00004 0.00013 0.00006 0.00018 3.31330 R13 2.04813 0.00005 -0.00004 0.00012 0.00008 2.04821 A1 1.50944 0.00000 -0.00002 0.00001 -0.00001 1.50943 A2 2.04594 0.00000 -0.00003 0.00005 0.00002 2.04596 A3 1.94559 -0.00000 -0.00001 -0.00005 -0.00006 1.94553 A4 2.06973 -0.00000 -0.00006 0.00000 -0.00006 2.06967 A5 1.96121 0.00000 0.00005 -0.00001 0.00005 1.96126 A6 1.90551 0.00000 0.00005 -0.00001 0.00004 1.90555 A7 1.57202 0.00000 -0.00000 0.00002 0.00002 1.57204 A8 2.04852 -0.00000 -0.00002 -0.00002 -0.00003 2.04849 A9 1.96464 0.00000 0.00001 0.00002 0.00004 1.96468 A10 2.05201 -0.00000 -0.00003 -0.00000 -0.00004 2.05197 A11 1.96420 -0.00000 0.00005 -0.00002 0.00003 1.96423 A12 1.85665 0.00000 -0.00001 -0.00000 -0.00001 1.85664 A13 1.51340 -0.00000 -0.00001 -0.00000 -0.00002 1.51339 A14 1.95310 -0.00000 -0.00003 -0.00001 -0.00004 1.95306 A15 2.04841 0.00000 0.00003 0.00002 0.00005 2.04846 A16 1.96325 -0.00000 0.00004 -0.00006 -0.00002 1.96323 A17 2.05814 -0.00000 -0.00004 0.00000 -0.00004 2.05810 A18 1.90316 0.00000 0.00000 0.00004 0.00005 1.90320 A19 1.61308 -0.00000 0.00001 -0.00001 -0.00001 1.61307 A20 2.31061 0.00001 -0.00010 0.00008 -0.00002 2.31059 A21 2.35111 -0.00000 0.00003 -0.00007 -0.00004 2.35108 A22 2.14024 -0.00001 0.00004 -0.00008 -0.00005 2.14020 A23 2.16799 -0.00000 -0.00005 0.00004 -0.00001 2.16799 A24 1.97495 0.00001 0.00001 0.00004 0.00005 1.97500 D1 0.26923 0.00000 0.00004 -0.00002 0.00002 0.26925 D2 2.38903 -0.00000 -0.00001 -0.00001 -0.00002 2.38901 D3 -1.73019 -0.00000 -0.00002 -0.00001 -0.00003 -1.73022 D4 2.37231 -0.00000 -0.00005 0.00000 -0.00005 2.37227 D5 -1.79107 -0.00000 -0.00009 0.00001 -0.00009 -1.79116 D6 0.37289 -0.00000 -0.00011 0.00001 -0.00009 0.37280 D7 -1.69739 -0.00000 -0.00001 -0.00001 -0.00002 -1.69741 D8 0.42241 -0.00000 -0.00006 -0.00001 -0.00007 0.42235 D9 2.58638 -0.00000 -0.00007 -0.00000 -0.00007 2.58631 D10 -0.27570 0.00000 -0.00004 0.00002 -0.00001 -0.27572 D11 2.73902 -0.00000 -0.00047 0.00000 -0.00047 2.73855 D12 -2.35685 0.00000 0.00002 -0.00004 -0.00002 -2.35687 D13 0.65788 -0.00000 -0.00042 -0.00006 -0.00048 0.65740 D14 1.67553 -0.00000 -0.00005 -0.00002 -0.00008 1.67546 D15 -1.59293 -0.00000 -0.00049 -0.00004 -0.00053 -1.59346 D16 -0.27036 -0.00000 -0.00004 0.00002 -0.00002 -0.27038 D17 1.70084 -0.00000 -0.00000 -0.00005 -0.00005 1.70079 D18 -2.36293 0.00000 0.00001 0.00002 0.00002 -2.36291 D19 -2.38719 0.00000 -0.00001 0.00003 0.00002 -2.38717 D20 -0.41599 -0.00000 0.00003 -0.00004 -0.00001 -0.41600 D21 1.80343 0.00000 0.00004 0.00003 0.00006 1.80349 D22 1.72946 0.00000 -0.00001 0.00005 0.00004 1.72950 D23 -2.58253 0.00000 0.00002 -0.00001 0.00001 -2.58252 D24 -0.36311 0.00000 0.00003 0.00005 0.00008 -0.36303 D25 0.27563 -0.00000 0.00004 -0.00003 0.00002 0.27564 D26 -2.73409 0.00000 0.00051 -0.00002 0.00049 -2.73360 D27 -1.68565 0.00000 0.00007 -0.00000 0.00007 -1.68558 D28 1.58781 0.00000 0.00054 -0.00000 0.00054 1.58835 D29 2.35924 -0.00000 0.00007 -0.00001 0.00006 2.35930 D30 -0.65048 0.00000 0.00053 -0.00001 0.00053 -0.64995 D31 -3.06185 -0.00000 0.00040 -0.00016 0.00024 -3.06161 D32 0.08146 0.00001 0.00037 0.00011 0.00048 0.08194 D33 -0.09909 -0.00000 -0.00022 -0.00018 -0.00040 -0.09948 D34 3.04423 0.00000 -0.00026 0.00009 -0.00016 3.04407 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.365305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5232 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5508 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8061 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5166 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.326 -DE/DX = 0.0 ! ! R12 R(5,6) 1.7532 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,4) 86.4845 -DE/DX = 0.0 ! ! A2 A(2,1,12) 117.2237 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.4739 -DE/DX = 0.0 ! ! A4 A(4,1,12) 118.5867 -DE/DX = 0.0 ! ! A5 A(4,1,13) 112.3692 -DE/DX = 0.0 ! ! A6 A(12,1,13) 109.1775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0699 -DE/DX = 0.0 ! ! A8 A(1,2,10) 117.3716 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.5655 -DE/DX = 0.0 ! ! A10 A(3,2,10) 117.5713 -DE/DX = 0.0 ! ! A11 A(3,2,11) 112.5402 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.3782 -DE/DX = 0.0 ! ! A13 A(2,3,4) 86.7116 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.9044 -DE/DX = 0.0 ! ! A15 A(2,3,9) 117.3653 -DE/DX = 0.0 ! ! A16 A(4,3,8) 112.4858 -DE/DX = 0.0 ! ! A17 A(4,3,9) 117.9228 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.0428 -DE/DX = 0.0 ! ! A19 A(1,4,3) 92.4227 -DE/DX = 0.0 ! ! A20 A(1,4,5) 132.3883 -DE/DX = 0.0 ! ! A21 A(3,4,5) 134.7089 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.6269 -DE/DX = 0.0 ! ! A23 A(4,5,7) 124.2169 -DE/DX = 0.0 ! ! A24 A(6,5,7) 113.1561 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 15.4258 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 136.8813 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) -99.1326 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 135.9235 -DE/DX = 0.0 ! ! D5 D(12,1,2,10) -102.6209 -DE/DX = 0.0 ! ! D6 D(12,1,2,11) 21.3652 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -97.2531 -DE/DX = 0.0 ! ! D8 D(13,1,2,10) 24.2025 -DE/DX = 0.0 ! ! D9 D(13,1,2,11) 148.1886 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -15.7967 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 156.9345 -DE/DX = 0.0 ! ! D12 D(12,1,4,3) -135.0376 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 37.6936 -DE/DX = 0.0 ! ! D14 D(13,1,4,3) 96.001 -DE/DX = 0.0 ! ! D15 D(13,1,4,5) -91.2679 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -15.4907 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 97.4508 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -135.3861 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -136.7758 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -23.8344 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) 103.3287 -DE/DX = 0.0 ! ! D22 D(11,2,3,4) 99.0907 -DE/DX = 0.0 ! ! D23 D(11,2,3,8) -147.9679 -DE/DX = 0.0 ! ! D24 D(11,2,3,9) -20.8048 -DE/DX = 0.0 ! ! D25 D(2,3,4,1) 15.7924 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -156.6518 -DE/DX = 0.0 ! ! D27 D(8,3,4,1) -96.5808 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 90.975 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 135.1746 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -37.2695 -DE/DX = 0.0 ! ! D31 D(1,4,5,6) -175.4313 -DE/DX = 0.0 ! ! D32 D(1,4,5,7) 4.6674 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -5.6772 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) 174.4216 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064691 0.191365 -0.014915 2 6 0 0.026032 -0.108167 1.503932 3 6 0 1.539388 0.229884 1.482136 4 6 0 1.456106 0.106298 -0.027165 5 6 0 2.329408 -0.148431 -0.991847 6 17 0 4.050570 -0.298055 -0.693500 7 1 0 2.064183 -0.283406 -2.034015 8 1 0 1.733465 1.258307 1.808537 9 1 0 2.213512 -0.446941 2.015094 10 17 0 -1.030485 0.857611 2.605317 11 1 0 -0.164770 -1.156191 1.735787 12 1 0 -0.633340 -0.511881 -0.630668 13 1 0 -0.427124 1.208746 -0.202335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550756 0.000000 3 C 2.194473 1.550807 0.000000 4 C 1.523223 2.106031 1.516640 0.000000 5 C 2.607981 3.396480 2.624470 1.325954 0.000000 6 Cl 4.199450 4.589300 3.364245 2.709012 1.753225 7 H 2.972251 4.086788 3.591962 2.132856 1.083824 8 H 2.774293 2.208022 1.096292 2.184915 3.190017 9 H 3.117463 2.271811 1.093883 2.247345 3.023944 10 Cl 2.870933 1.806101 2.873991 3.698319 5.024001 11 H 2.211533 1.090192 2.211266 2.707234 3.830991 12 H 1.094107 2.270303 3.120081 2.261006 3.006729 13 H 1.096151 2.202489 2.768173 2.189208 3.172337 6 7 8 9 10 6 Cl 0.000000 7 H 2.396440 0.000000 8 H 3.748524 4.153487 0.000000 9 H 3.276192 4.055160 1.783531 0.000000 10 Cl 6.167242 5.692301 2.904278 3.545946 0.000000 11 H 4.940336 4.465578 3.072196 2.497453 2.358165 12 H 4.689209 3.049298 3.832108 3.887009 3.536217 13 H 4.749887 3.433391 2.951984 3.825082 2.893139 11 12 13 11 H 0.000000 12 H 2.496958 0.000000 13 H 3.068888 1.785091 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.702501 1.310504 -0.025836 2 6 0 1.418903 0.044673 0.512017 3 6 0 0.229183 -0.831288 0.040574 4 6 0 -0.559094 0.458703 -0.080834 5 6 0 -1.848230 0.768771 -0.069014 6 17 0 -3.112184 -0.445502 -0.027098 7 1 0 -2.231436 1.782457 -0.085452 8 1 0 0.424334 -1.296586 -0.932704 9 1 0 -0.139408 -1.593589 0.733120 10 17 0 3.052623 -0.333106 -0.158987 11 1 0 1.526800 0.054153 1.596815 12 1 0 0.707358 2.198188 0.613743 13 1 0 1.065327 1.583533 -1.023513 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8512308 0.6659772 0.6213558 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55158-101.53782 -10.26349 -10.24793 -10.22046 Alpha occ. eigenvalues -- -10.21616 -10.21271 -9.46791 -9.45425 -7.23175 Alpha occ. eigenvalues -- -7.22229 -7.22183 -7.21802 -7.20851 -7.20840 Alpha occ. eigenvalues -- -0.90047 -0.86630 -0.81876 -0.71844 -0.69420 Alpha occ. eigenvalues -- -0.60684 -0.54534 -0.51441 -0.48529 -0.45947 Alpha occ. eigenvalues -- -0.41638 -0.40141 -0.39526 -0.37333 -0.35624 Alpha occ. eigenvalues -- -0.34755 -0.31500 -0.29829 -0.29641 -0.25219 Alpha virt. eigenvalues -- -0.01836 0.03010 0.04378 0.09107 0.10849 Alpha virt. eigenvalues -- 0.12859 0.13579 0.13907 0.16211 0.18062 Alpha virt. eigenvalues -- 0.19819 0.26442 0.30046 0.33134 0.37904 Alpha virt. eigenvalues -- 0.39250 0.42007 0.42572 0.44438 0.44755 Alpha virt. eigenvalues -- 0.46142 0.46996 0.48887 0.51701 0.53166 Alpha virt. eigenvalues -- 0.54318 0.55511 0.60334 0.61015 0.65751 Alpha virt. eigenvalues -- 0.69175 0.72144 0.72627 0.73640 0.80360 Alpha virt. eigenvalues -- 0.82464 0.83357 0.83738 0.84509 0.85724 Alpha virt. eigenvalues -- 0.86506 0.88101 0.88117 0.89513 0.90239 Alpha virt. eigenvalues -- 0.91611 0.91939 0.99458 0.99558 1.01640 Alpha virt. eigenvalues -- 1.06956 1.07949 1.09672 1.17246 1.27038 Alpha virt. eigenvalues -- 1.30452 1.38435 1.54074 1.56529 1.60298 Alpha virt. eigenvalues -- 1.68015 1.70337 1.71945 1.85610 1.86211 Alpha virt. eigenvalues -- 1.89531 1.91852 2.02158 2.05704 2.06648 Alpha virt. eigenvalues -- 2.10817 2.13290 2.16615 2.27976 2.30561 Alpha virt. eigenvalues -- 2.31949 2.34611 2.45094 2.54309 2.59440 Alpha virt. eigenvalues -- 2.61346 2.90777 2.99747 4.02767 4.08562 Alpha virt. eigenvalues -- 4.24540 4.30499 4.32887 4.37785 4.65316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196252 0.317334 -0.174174 0.361237 -0.042917 0.004297 2 C 0.317334 5.222154 0.317309 -0.113797 0.009143 -0.000075 3 C -0.174174 0.317309 5.188759 0.381689 -0.063379 -0.003133 4 C 0.361237 -0.113797 0.381689 4.761523 0.593616 -0.069142 5 C -0.042917 0.009143 -0.063379 0.593616 5.299945 0.235020 6 Cl 0.004297 -0.000075 -0.003133 -0.069142 0.235020 16.906173 7 H -0.004646 -0.000074 0.004457 -0.027947 0.359489 -0.051314 8 H 0.004054 -0.035163 0.360918 -0.029572 -0.001520 0.001005 9 H 0.009740 -0.023983 0.362774 -0.025818 -0.005873 0.003560 10 Cl -0.052372 0.232973 -0.051341 0.005414 -0.000516 0.000008 11 H -0.031756 0.365498 -0.031566 0.000869 -0.000190 0.000005 12 H 0.359848 -0.022839 0.010115 -0.026765 -0.004444 -0.000025 13 H 0.360693 -0.035328 0.003425 -0.029765 -0.002038 -0.000035 7 8 9 10 11 12 1 C -0.004646 0.004054 0.009740 -0.052372 -0.031756 0.359848 2 C -0.000074 -0.035163 -0.023983 0.232973 0.365498 -0.022839 3 C 0.004457 0.360918 0.362774 -0.051341 -0.031566 0.010115 4 C -0.027947 -0.029572 -0.025818 0.005414 0.000869 -0.026765 5 C 0.359489 -0.001520 -0.005873 -0.000516 -0.000190 -0.004444 6 Cl -0.051314 0.001005 0.003560 0.000008 0.000005 -0.000025 7 H 0.531819 -0.000093 -0.000039 0.000005 0.000006 0.001609 8 H -0.000093 0.534082 -0.028187 0.001596 0.004089 -0.000316 9 H -0.000039 -0.028187 0.531593 0.002510 -0.004667 -0.000412 10 Cl 0.000005 0.001596 0.002510 16.978773 -0.045281 0.002598 11 H 0.000006 0.004089 -0.004667 -0.045281 0.545175 -0.004684 12 H 0.001609 -0.000316 -0.000412 0.002598 -0.004684 0.544247 13 H 0.000272 0.001626 -0.000329 0.001853 0.004167 -0.029025 13 1 C 0.360693 2 C -0.035328 3 C 0.003425 4 C -0.029765 5 C -0.002038 6 Cl -0.000035 7 H 0.000272 8 H 0.001626 9 H -0.000329 10 Cl 0.001853 11 H 0.004167 12 H -0.029025 13 H 0.538949 Mulliken charges: 1 1 C -0.307590 2 C -0.233151 3 C -0.305853 4 C 0.218459 5 C -0.376335 6 Cl -0.026342 7 H 0.186455 8 H 0.187482 9 H 0.179132 10 Cl -0.076220 11 H 0.198334 12 H 0.170093 13 H 0.185535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048038 2 C -0.034817 3 C 0.060760 4 C 0.218459 5 C -0.189879 6 Cl -0.026342 10 Cl -0.076220 Electronic spatial extent (au): = 1616.2999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2952 Y= 1.3250 Z= 0.6178 Tot= 1.4914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4074 YY= -51.6917 ZZ= -54.3783 XY= -0.6553 XZ= 0.7224 YZ= -0.0594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9149 YY= 5.8008 ZZ= 3.1142 XY= -0.6553 XZ= 0.7224 YZ= -0.0594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3215 YYY= 1.5514 ZZZ= 1.2993 XYY= -5.0824 XXY= 4.5220 XXZ= 0.0184 XZZ= 4.1057 YZZ= -1.4302 YYZ= 0.1521 XYZ= 0.6736 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1811.2237 YYYY= -228.6499 ZZZZ= -87.7496 XXXY= 1.7901 XXXZ= -9.2773 YYYX= 0.3887 YYYZ= 1.0338 ZZZX= 1.1987 ZZZY= 0.1106 XXYY= -317.1931 XXZZ= -307.2475 YYZZ= -53.5645 XXYZ= 0.8703 YYXZ= -1.1612 ZZXY= 2.1854 N-N= 3.911050141319D+02 E-N=-3.418481530396D+03 KE= 1.109773408909D+03 B after Tr= -0.097461 0.217646 0.064905 Rot= 0.998208 0.055452 -0.016342 -0.015442 Ang= 6.86 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 Cl,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,3,B7,2,A6,1,D5,0 H,3,B8,2,A7,1,D6,0 Cl,2,B9,1,A8,4,D7,0 H,2,B10,1,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 Variables: B1=1.5507563 B2=1.55080653 B3=1.51664046 B4=1.32595406 B5=1.75322488 B6=1.08382439 B7=1.09629223 B8=1.09388313 B9=1.80610131 B10=1.09019175 B11=1.0941066 B12=1.09615146 A1=90.06988835 A2=86.71157552 A3=134.70891128 A4=122.62689706 A5=124.21692354 A6=111.90439718 A7=117.3652988 A8=117.37156483 A9=112.56550909 A10=117.223729 A11=111.47392277 D1=-15.49065513 D2=-156.65178709 D3=-5.67715286 D4=174.42160087 D5=97.45078025 D6=-135.38608371 D7=136.8813145 D8=-99.13256641 D9=135.92350672 D10=-97.25305941 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H6Cl2\BESSELMAN\30-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H6Cl2 (S)\\0,1\C, -0.0646905563,0.191364967,-0.0149145005\C,0.0260320634,-0.1081665712,1 .5039322194\C,1.5393884079,0.2298843113,1.4821358984\C,1.4561060331,0. 1062981615,-0.0271648604\C,2.3294075664,-0.148430802,-0.9918470685\Cl, 4.0505697331,-0.2980551387,-0.693500245\H,2.0641833232,-0.2834061809,- 2.0340145474\H,1.733464689,1.2583070587,1.8085370269\H,2.2135119711,-0 .4469413741,2.015094358\Cl,-1.0304847753,0.8576106986,2.6053169782\H,- 0.1647695573,-1.1561914576,1.7357869847\H,-0.6333401026,-0.5118810926, -0.6306676314\H,-0.4271237984,1.2087456892,-0.2023354912\\Version=ES64 L-G16RevC.01\State=1-A\HF=-1114.4918261\RMSD=4.149e-09\RMSF=1.310e-05\ Dipole=-0.2249563,-0.3028199,-0.4494379\Quadrupole=-3.3631374,1.906825 8,1.4563117,1.7331539,4.7010806,-0.914124\PG=C01 [X(C5H6Cl2)]\\@ The archive entry for this job was punched. What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 20 minutes 37.7 seconds. Elapsed time: 0 days 0 hours 20 minutes 38.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:40:10 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" ----------- C5H6Cl2 (S) ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0646905563,0.191364967,-0.0149145005 C,0,0.0260320634,-0.1081665712,1.5039322194 C,0,1.5393884079,0.2298843113,1.4821358984 C,0,1.4561060331,0.1062981615,-0.0271648604 C,0,2.3294075664,-0.148430802,-0.9918470685 Cl,0,4.0505697331,-0.2980551387,-0.693500245 H,0,2.0641833232,-0.2834061809,-2.0340145474 H,0,1.733464689,1.2583070587,1.8085370269 H,0,2.2135119711,-0.4469413741,2.015094358 Cl,0,-1.0304847753,0.8576106986,2.6053169782 H,0,-0.1647695573,-1.1561914576,1.7357869847 H,0,-0.6333401026,-0.5118810926,-0.6306676314 H,0,-0.4271237984,1.2087456892,-0.2023354912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5232 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0941 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5508 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.8061 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5166 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0963 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.326 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.7532 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 86.4845 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 117.2237 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 111.4739 calculate D2E/DX2 analytically ! ! A4 A(4,1,12) 118.5867 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 112.3692 calculate D2E/DX2 analytically ! ! A6 A(12,1,13) 109.1775 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 90.0699 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 117.3716 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 112.5655 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 117.5713 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 112.5402 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 106.3782 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 86.7116 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 111.9044 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 117.3653 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 112.4858 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 117.9228 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 109.0428 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 92.4227 calculate D2E/DX2 analytically ! ! A20 A(1,4,5) 132.3883 calculate D2E/DX2 analytically ! ! A21 A(3,4,5) 134.7089 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.6269 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 124.2169 calculate D2E/DX2 analytically ! ! A24 A(6,5,7) 113.1561 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 15.4258 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) 136.8813 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,11) -99.1326 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) 135.9235 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,10) -102.6209 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,11) 21.3652 calculate D2E/DX2 analytically ! ! D7 D(13,1,2,3) -97.2531 calculate D2E/DX2 analytically ! ! D8 D(13,1,2,10) 24.2025 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,11) 148.1886 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) -15.7967 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,5) 156.9345 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,3) -135.0376 calculate D2E/DX2 analytically ! ! D13 D(12,1,4,5) 37.6936 calculate D2E/DX2 analytically ! ! D14 D(13,1,4,3) 96.001 calculate D2E/DX2 analytically ! ! D15 D(13,1,4,5) -91.2679 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -15.4907 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) 97.4508 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,9) -135.3861 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,4) -136.7758 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,8) -23.8344 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,9) 103.3287 calculate D2E/DX2 analytically ! ! D22 D(11,2,3,4) 99.0907 calculate D2E/DX2 analytically ! ! D23 D(11,2,3,8) -147.9679 calculate D2E/DX2 analytically ! ! D24 D(11,2,3,9) -20.8048 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,1) 15.7924 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,5) -156.6518 calculate D2E/DX2 analytically ! ! D27 D(8,3,4,1) -96.5808 calculate D2E/DX2 analytically ! ! D28 D(8,3,4,5) 90.975 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 135.1746 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -37.2695 calculate D2E/DX2 analytically ! ! D31 D(1,4,5,6) -175.4313 calculate D2E/DX2 analytically ! ! D32 D(1,4,5,7) 4.6674 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -5.6772 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,7) 174.4216 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064691 0.191365 -0.014915 2 6 0 0.026032 -0.108167 1.503932 3 6 0 1.539388 0.229884 1.482136 4 6 0 1.456106 0.106298 -0.027165 5 6 0 2.329408 -0.148431 -0.991847 6 17 0 4.050570 -0.298055 -0.693500 7 1 0 2.064183 -0.283406 -2.034015 8 1 0 1.733465 1.258307 1.808537 9 1 0 2.213512 -0.446941 2.015094 10 17 0 -1.030485 0.857611 2.605317 11 1 0 -0.164770 -1.156191 1.735787 12 1 0 -0.633340 -0.511881 -0.630668 13 1 0 -0.427124 1.208746 -0.202335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550756 0.000000 3 C 2.194473 1.550807 0.000000 4 C 1.523223 2.106031 1.516640 0.000000 5 C 2.607981 3.396480 2.624470 1.325954 0.000000 6 Cl 4.199450 4.589300 3.364245 2.709012 1.753225 7 H 2.972251 4.086788 3.591962 2.132856 1.083824 8 H 2.774293 2.208022 1.096292 2.184915 3.190017 9 H 3.117463 2.271811 1.093883 2.247345 3.023944 10 Cl 2.870933 1.806101 2.873991 3.698319 5.024001 11 H 2.211533 1.090192 2.211266 2.707234 3.830991 12 H 1.094107 2.270303 3.120081 2.261006 3.006729 13 H 1.096151 2.202489 2.768173 2.189208 3.172337 6 7 8 9 10 6 Cl 0.000000 7 H 2.396440 0.000000 8 H 3.748524 4.153487 0.000000 9 H 3.276192 4.055160 1.783531 0.000000 10 Cl 6.167242 5.692301 2.904278 3.545946 0.000000 11 H 4.940336 4.465578 3.072196 2.497453 2.358165 12 H 4.689209 3.049298 3.832108 3.887009 3.536217 13 H 4.749887 3.433391 2.951984 3.825082 2.893139 11 12 13 11 H 0.000000 12 H 2.496958 0.000000 13 H 3.068888 1.785091 0.000000 Stoichiometry C5H6Cl2 Framework group C1[X(C5H6Cl2)] Deg. of freedom 33 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 0.702501 1.310504 -0.025836 2 6 0 1.418903 0.044673 0.512017 3 6 0 0.229183 -0.831288 0.040574 4 6 0 -0.559094 0.458703 -0.080834 5 6 0 -1.848230 0.768771 -0.069014 6 17 0 -3.112184 -0.445502 -0.027098 7 1 0 -2.231436 1.782457 -0.085452 8 1 0 0.424334 -1.296586 -0.932704 9 1 0 -0.139408 -1.593589 0.733120 10 17 0 3.052623 -0.333106 -0.158987 11 1 0 1.526800 0.054153 1.596815 12 1 0 0.707358 2.198188 0.613743 13 1 0 1.065327 1.583533 -1.023513 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8512308 0.6659772 0.6213558 Standard basis: 6-31G(d) (6D, 7F) There are 125 symmetry adapted cartesian basis functions of A symmetry. There are 125 symmetry adapted basis functions of A symmetry. 125 basis functions, 268 primitive gaussians, 125 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 391.1050141319 Hartrees. NAtoms= 13 NActive= 13 NUniq= 13 SFac= 1.00D+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= 125 RedAO= T EigKep= 2.16D-03 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Initial guess from the checkpoint file: "/scratch/webmo-13362/417783/Gau-29659.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=32013069. Requested convergence on RMS density matrix=1.00D-08 within 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) = -1114.49182613 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0043 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 125 NBasis= 125 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 125 NOA= 35 NOB= 35 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 14 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=1111111111111 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=32018566. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 7.50D-15 2.38D-09 XBig12= 9.68D+01 6.49D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 7.50D-15 2.38D-09 XBig12= 1.05D+01 7.96D-01. 39 vectors produced by pass 2 Test12= 7.50D-15 2.38D-09 XBig12= 1.22D-01 4.85D-02. 39 vectors produced by pass 3 Test12= 7.50D-15 2.38D-09 XBig12= 8.68D-04 4.92D-03. 39 vectors produced by pass 4 Test12= 7.50D-15 2.38D-09 XBig12= 9.88D-07 1.07D-04. 26 vectors produced by pass 5 Test12= 7.50D-15 2.38D-09 XBig12= 7.08D-10 3.64D-06. 4 vectors produced by pass 6 Test12= 7.50D-15 2.38D-09 XBig12= 6.38D-13 1.24D-07. 1 vectors produced by pass 7 Test12= 7.50D-15 2.38D-09 XBig12= 6.47D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 226 with 42 vectors. Isotropic polarizability for W= 0.000000 71.52 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.55158-101.53782 -10.26349 -10.24793 -10.22046 Alpha occ. eigenvalues -- -10.21616 -10.21271 -9.46791 -9.45425 -7.23175 Alpha occ. eigenvalues -- -7.22229 -7.22183 -7.21802 -7.20851 -7.20840 Alpha occ. eigenvalues -- -0.90047 -0.86630 -0.81876 -0.71844 -0.69420 Alpha occ. eigenvalues -- -0.60684 -0.54534 -0.51441 -0.48529 -0.45947 Alpha occ. eigenvalues -- -0.41638 -0.40141 -0.39526 -0.37333 -0.35624 Alpha occ. eigenvalues -- -0.34755 -0.31500 -0.29829 -0.29641 -0.25219 Alpha virt. eigenvalues -- -0.01836 0.03010 0.04378 0.09107 0.10849 Alpha virt. eigenvalues -- 0.12859 0.13579 0.13907 0.16211 0.18062 Alpha virt. eigenvalues -- 0.19819 0.26442 0.30046 0.33134 0.37904 Alpha virt. eigenvalues -- 0.39250 0.42007 0.42572 0.44438 0.44755 Alpha virt. eigenvalues -- 0.46142 0.46996 0.48887 0.51701 0.53166 Alpha virt. eigenvalues -- 0.54318 0.55511 0.60334 0.61015 0.65751 Alpha virt. eigenvalues -- 0.69175 0.72144 0.72627 0.73640 0.80360 Alpha virt. eigenvalues -- 0.82464 0.83357 0.83738 0.84509 0.85724 Alpha virt. eigenvalues -- 0.86506 0.88101 0.88117 0.89513 0.90239 Alpha virt. eigenvalues -- 0.91611 0.91939 0.99458 0.99558 1.01640 Alpha virt. eigenvalues -- 1.06956 1.07949 1.09672 1.17246 1.27038 Alpha virt. eigenvalues -- 1.30452 1.38435 1.54074 1.56529 1.60298 Alpha virt. eigenvalues -- 1.68015 1.70337 1.71945 1.85610 1.86211 Alpha virt. eigenvalues -- 1.89531 1.91852 2.02158 2.05704 2.06648 Alpha virt. eigenvalues -- 2.10817 2.13290 2.16615 2.27976 2.30561 Alpha virt. eigenvalues -- 2.31949 2.34611 2.45094 2.54309 2.59440 Alpha virt. eigenvalues -- 2.61346 2.90777 2.99747 4.02767 4.08562 Alpha virt. eigenvalues -- 4.24540 4.30499 4.32887 4.37785 4.65316 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196252 0.317334 -0.174174 0.361237 -0.042917 0.004297 2 C 0.317334 5.222154 0.317309 -0.113797 0.009143 -0.000075 3 C -0.174174 0.317309 5.188760 0.381689 -0.063379 -0.003133 4 C 0.361237 -0.113797 0.381689 4.761523 0.593616 -0.069142 5 C -0.042917 0.009143 -0.063379 0.593616 5.299945 0.235020 6 Cl 0.004297 -0.000075 -0.003133 -0.069142 0.235020 16.906173 7 H -0.004646 -0.000074 0.004457 -0.027947 0.359489 -0.051314 8 H 0.004054 -0.035163 0.360918 -0.029572 -0.001520 0.001005 9 H 0.009740 -0.023983 0.362774 -0.025818 -0.005873 0.003560 10 Cl -0.052372 0.232973 -0.051341 0.005414 -0.000516 0.000008 11 H -0.031756 0.365498 -0.031566 0.000869 -0.000190 0.000005 12 H 0.359848 -0.022839 0.010115 -0.026765 -0.004444 -0.000025 13 H 0.360693 -0.035328 0.003425 -0.029765 -0.002038 -0.000035 7 8 9 10 11 12 1 C -0.004646 0.004054 0.009740 -0.052372 -0.031756 0.359848 2 C -0.000074 -0.035163 -0.023983 0.232973 0.365498 -0.022839 3 C 0.004457 0.360918 0.362774 -0.051341 -0.031566 0.010115 4 C -0.027947 -0.029572 -0.025818 0.005414 0.000869 -0.026765 5 C 0.359489 -0.001520 -0.005873 -0.000516 -0.000190 -0.004444 6 Cl -0.051314 0.001005 0.003560 0.000008 0.000005 -0.000025 7 H 0.531819 -0.000093 -0.000039 0.000005 0.000006 0.001609 8 H -0.000093 0.534082 -0.028187 0.001596 0.004089 -0.000316 9 H -0.000039 -0.028187 0.531593 0.002510 -0.004667 -0.000412 10 Cl 0.000005 0.001596 0.002510 16.978773 -0.045281 0.002598 11 H 0.000006 0.004089 -0.004667 -0.045281 0.545175 -0.004684 12 H 0.001609 -0.000316 -0.000412 0.002598 -0.004684 0.544247 13 H 0.000272 0.001626 -0.000329 0.001853 0.004167 -0.029025 13 1 C 0.360693 2 C -0.035328 3 C 0.003425 4 C -0.029765 5 C -0.002038 6 Cl -0.000035 7 H 0.000272 8 H 0.001626 9 H -0.000329 10 Cl 0.001853 11 H 0.004167 12 H -0.029025 13 H 0.538949 Mulliken charges: 1 1 C -0.307591 2 C -0.233151 3 C -0.305854 4 C 0.218459 5 C -0.376335 6 Cl -0.026342 7 H 0.186455 8 H 0.187482 9 H 0.179132 10 Cl -0.076220 11 H 0.198334 12 H 0.170093 13 H 0.185535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048038 2 C -0.034817 3 C 0.060760 4 C 0.218459 5 C -0.189879 6 Cl -0.026342 10 Cl -0.076220 APT charges: 1 1 C 0.057981 2 C 0.493858 3 C 0.044826 4 C -0.062978 5 C 0.305552 6 Cl -0.347976 7 H 0.017828 8 H 0.003763 9 H -0.019099 10 Cl -0.403271 11 H -0.043901 12 H -0.036120 13 H -0.010463 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011398 2 C 0.449957 3 C 0.029491 4 C -0.062978 5 C 0.323380 6 Cl -0.347976 10 Cl -0.403271 Electronic spatial extent (au): = 1616.2999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2952 Y= 1.3250 Z= 0.6178 Tot= 1.4914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.4074 YY= -51.6917 ZZ= -54.3783 XY= -0.6553 XZ= 0.7224 YZ= -0.0594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9149 YY= 5.8008 ZZ= 3.1142 XY= -0.6553 XZ= 0.7224 YZ= -0.0594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.3215 YYY= 1.5514 ZZZ= 1.2993 XYY= -5.0824 XXY= 4.5220 XXZ= 0.0184 XZZ= 4.1057 YZZ= -1.4302 YYZ= 0.1521 XYZ= 0.6736 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1811.2237 YYYY= -228.6499 ZZZZ= -87.7496 XXXY= 1.7901 XXXZ= -9.2772 YYYX= 0.3887 YYYZ= 1.0338 ZZZX= 1.1987 ZZZY= 0.1106 XXYY= -317.1931 XXZZ= -307.2475 YYZZ= -53.5645 XXYZ= 0.8703 YYXZ= -1.1612 ZZXY= 2.1854 N-N= 3.911050141319D+02 E-N=-3.418481532866D+03 KE= 1.109773409956D+03 Exact polarizability: 108.391 1.192 61.727 -3.548 0.315 44.442 Approx polarizability: 144.469 1.734 88.877 -7.881 0.933 66.243 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 --- -6.3163 -2.2535 -0.0048 -0.0033 -0.0021 1.4307 Low frequencies --- 58.6349 117.6646 213.5704 Diagonal vibrational polarizability: 11.0973009 5.4318985 12.0421152 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 -- 58.6342 117.6645 213.5704 Red. masses -- 4.6087 10.6720 4.2432 Frc consts -- 0.0093 0.0871 0.1140 IR Inten -- 1.4505 1.8068 0.9519 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.12 0.04 0.21 0.01 -0.02 0.04 -0.17 2 6 0.07 0.05 0.12 -0.10 0.10 -0.01 0.05 0.10 -0.11 3 6 -0.00 0.02 0.36 -0.16 0.25 -0.09 0.03 0.06 0.03 4 6 0.01 0.01 0.17 -0.03 0.32 -0.04 -0.05 0.04 0.20 5 6 0.01 -0.00 -0.06 -0.06 0.17 0.03 -0.06 0.00 0.32 6 17 0.02 -0.02 -0.12 0.29 -0.20 0.02 -0.06 -0.03 -0.10 7 1 -0.00 -0.01 -0.25 -0.30 0.08 0.10 -0.08 -0.01 0.42 8 1 -0.10 -0.20 0.44 -0.17 0.29 -0.11 -0.09 0.13 -0.03 9 1 0.02 0.17 0.54 -0.27 0.25 -0.16 0.17 0.00 0.04 10 17 -0.06 -0.02 -0.16 -0.16 -0.19 0.02 0.08 -0.06 0.02 11 1 0.27 0.13 0.10 -0.14 0.06 -0.01 0.02 0.23 -0.11 12 1 0.01 0.02 0.12 0.12 0.18 0.05 0.19 0.18 -0.38 13 1 -0.03 0.04 0.11 0.09 0.22 0.03 -0.28 -0.21 -0.34 4 5 6 A A A Frequencies -- 273.9568 324.9651 417.7495 Red. masses -- 4.7201 4.5506 2.0042 Frc consts -- 0.2087 0.2831 0.2061 IR Inten -- 1.0718 2.7664 6.7391 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.19 -0.13 0.04 -0.04 0.05 0.05 -0.05 -0.02 2 6 -0.10 -0.16 0.01 -0.01 -0.15 -0.13 0.02 -0.01 0.04 3 6 -0.17 -0.14 0.05 -0.23 0.02 0.03 0.07 0.02 -0.05 4 6 -0.01 -0.04 0.02 -0.10 0.13 0.14 0.00 0.00 0.22 5 6 0.04 0.09 0.16 -0.12 0.11 -0.17 0.00 -0.00 -0.12 6 17 0.15 0.04 -0.04 -0.02 -0.04 0.03 0.00 0.00 0.01 7 1 0.07 0.11 0.26 -0.22 0.06 -0.41 0.00 -0.01 -0.37 8 1 -0.23 -0.25 0.09 -0.56 -0.02 -0.02 0.07 0.45 -0.26 9 1 -0.25 -0.02 0.14 -0.20 0.08 0.12 0.21 -0.31 -0.34 10 17 -0.08 0.14 0.00 0.19 0.02 0.01 -0.06 0.01 0.00 11 1 -0.13 -0.12 0.01 0.02 -0.22 -0.13 -0.03 -0.01 0.05 12 1 0.20 -0.04 -0.35 0.26 -0.10 0.13 0.22 0.10 -0.23 13 1 0.05 -0.49 -0.21 -0.08 0.01 0.02 -0.08 -0.32 -0.14 7 8 9 A A A Frequencies -- 433.6008 554.3159 729.4597 Red. masses -- 3.8161 3.4220 4.5675 Frc consts -- 0.4227 0.6195 1.4320 IR Inten -- 6.2357 12.3885 41.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.03 -0.02 -0.15 -0.08 0.01 0.03 -0.16 0.02 2 6 0.04 -0.07 0.17 -0.06 0.03 0.28 0.16 -0.03 -0.09 3 6 -0.03 0.10 0.00 -0.01 0.04 0.01 0.23 -0.05 0.03 4 6 0.08 0.15 -0.13 -0.13 -0.02 -0.09 -0.14 0.01 -0.09 5 6 0.01 -0.01 0.05 -0.11 0.09 0.00 -0.13 0.37 -0.01 6 17 -0.14 -0.08 -0.00 0.04 0.01 -0.00 -0.02 -0.06 0.00 7 1 -0.12 -0.06 0.18 -0.09 0.10 0.10 -0.19 0.36 0.15 8 1 0.11 0.04 0.06 0.36 0.28 -0.04 0.26 -0.13 0.08 9 1 -0.27 0.17 -0.05 -0.14 -0.18 -0.30 0.48 -0.07 0.14 10 17 -0.01 0.03 -0.03 0.11 -0.03 -0.06 -0.05 0.01 0.03 11 1 0.06 -0.11 0.16 0.09 0.02 0.27 0.18 0.02 -0.09 12 1 0.40 0.11 -0.22 -0.29 0.15 -0.31 0.06 -0.28 0.18 13 1 0.50 -0.33 -0.02 0.03 -0.40 -0.02 0.01 0.05 0.07 10 11 12 A A A Frequencies -- 777.3115 823.9337 856.2546 Red. masses -- 1.3684 5.3345 1.2918 Frc consts -- 0.4871 2.1337 0.5580 IR Inten -- 12.0655 22.6986 10.0091 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.07 -0.05 0.15 -0.02 0.04 -0.04 -0.06 2 6 0.03 0.01 -0.01 -0.16 0.06 0.06 0.02 0.01 -0.01 3 6 0.03 0.02 -0.06 -0.04 -0.20 -0.03 -0.06 0.00 0.07 4 6 -0.01 0.01 0.03 0.17 -0.03 0.11 -0.00 -0.01 0.02 5 6 -0.02 -0.04 -0.13 0.28 0.32 -0.09 -0.01 -0.03 -0.08 6 17 0.01 0.01 0.01 -0.09 -0.10 0.01 0.00 0.00 0.00 7 1 -0.02 -0.03 0.69 0.37 0.37 0.35 0.00 -0.01 0.64 8 1 -0.06 -0.29 0.08 -0.01 -0.15 -0.04 0.13 0.31 -0.04 9 1 0.03 0.25 0.20 -0.14 -0.16 -0.04 -0.16 -0.23 -0.23 10 17 -0.01 -0.00 0.00 0.03 -0.01 -0.02 -0.00 0.00 0.00 11 1 -0.00 -0.16 -0.01 -0.23 0.08 0.07 0.10 0.32 -0.02 12 1 0.14 0.22 -0.23 -0.19 0.21 -0.11 0.05 -0.25 0.23 13 1 -0.15 -0.35 -0.07 -0.13 0.04 -0.07 -0.03 0.30 0.01 13 14 15 A A A Frequencies -- 875.0523 980.4454 1003.5034 Red. masses -- 3.0508 2.8886 3.4658 Frc consts -- 1.3763 1.6360 2.0563 IR Inten -- 87.8564 2.8195 6.6021 Atom AN X Y Z X Y Z X Y Z 1 6 -0.16 -0.11 -0.00 0.09 -0.14 0.14 0.04 0.20 -0.03 2 6 0.26 -0.05 -0.01 0.02 0.28 -0.02 0.27 0.00 0.08 3 6 -0.09 0.17 -0.02 -0.11 -0.02 -0.11 -0.09 -0.27 -0.07 4 6 0.08 -0.02 -0.01 -0.04 -0.12 -0.01 -0.03 0.02 0.02 5 6 0.15 0.04 0.01 0.01 0.02 0.02 -0.12 -0.00 0.01 6 17 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.01 0.02 -0.00 7 1 0.22 0.06 -0.09 0.14 0.06 -0.27 -0.28 -0.06 -0.09 8 1 -0.25 0.19 -0.06 0.05 -0.20 0.01 0.03 -0.29 -0.04 9 1 -0.40 0.23 -0.12 -0.31 0.15 -0.03 -0.39 -0.25 -0.19 10 17 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.03 0.00 0.01 11 1 0.33 -0.09 -0.01 0.05 0.51 -0.03 0.41 0.07 0.07 12 1 -0.47 -0.03 -0.12 0.45 -0.12 0.09 -0.10 0.32 -0.18 13 1 -0.27 -0.09 -0.04 -0.15 -0.24 0.03 -0.00 0.15 -0.06 16 17 18 A A A Frequencies -- 1061.5634 1064.0916 1119.4606 Red. masses -- 1.3291 1.9445 2.7611 Frc consts -- 0.8825 1.2972 2.0387 IR Inten -- 1.7641 5.7209 1.2432 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.02 -0.04 0.07 0.13 -0.08 -0.16 0.06 2 6 0.03 0.08 -0.02 -0.02 -0.04 -0.13 -0.01 0.10 -0.04 3 6 -0.06 0.01 0.03 -0.03 -0.02 0.14 -0.00 -0.14 0.01 4 6 -0.04 -0.10 -0.03 0.01 0.00 -0.13 0.12 0.27 -0.02 5 6 -0.01 0.01 -0.01 0.03 -0.00 0.02 0.05 -0.05 0.00 6 17 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 7 1 0.11 0.06 0.15 0.08 0.01 -0.05 -0.51 -0.26 0.02 8 1 -0.48 0.22 -0.16 0.24 0.34 0.01 -0.22 0.03 -0.12 9 1 0.37 -0.19 0.04 -0.01 -0.35 -0.22 0.26 -0.24 0.03 10 17 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.00 11 1 0.02 -0.23 -0.02 0.24 -0.03 -0.17 0.03 0.29 -0.04 12 1 -0.28 0.13 -0.13 0.40 0.31 -0.19 -0.39 -0.07 -0.08 13 1 0.51 -0.12 0.14 -0.25 -0.34 -0.07 0.12 -0.22 0.11 19 20 21 A A A Frequencies -- 1188.5324 1236.6189 1262.3062 Red. masses -- 1.2366 1.3562 1.3437 Frc consts -- 1.0292 1.2219 1.2615 IR Inten -- 2.3089 0.8355 6.5293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 -0.12 0.02 -0.03 -0.09 0.02 -0.03 2 6 -0.05 0.01 -0.10 0.00 0.01 -0.00 0.01 -0.04 0.05 3 6 -0.01 0.01 -0.01 0.12 -0.03 0.02 -0.09 0.01 -0.07 4 6 0.00 -0.00 0.09 -0.00 0.00 0.00 -0.01 0.05 0.00 5 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.03 0.00 6 17 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 7 1 0.00 0.01 -0.02 0.05 0.02 0.02 0.38 0.12 -0.01 8 1 0.55 -0.10 0.16 -0.45 0.06 -0.13 0.13 -0.12 0.04 9 1 -0.27 0.09 -0.06 -0.44 0.10 -0.13 0.56 -0.08 0.18 10 17 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.33 -0.09 -0.15 0.05 0.11 -0.01 0.41 0.25 0.01 12 1 -0.29 0.03 -0.06 0.46 -0.10 0.13 0.35 -0.08 0.11 13 1 0.53 -0.13 0.16 0.47 -0.12 0.15 0.22 -0.02 0.07 22 23 24 A A A Frequencies -- 1281.3693 1322.7041 1329.2993 Red. masses -- 1.3107 1.2490 1.4064 Frc consts -- 1.2680 1.2875 1.4642 IR Inten -- 0.4092 20.1331 37.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.02 0.06 0.03 0.01 -0.02 0.06 -0.04 -0.01 2 6 -0.03 -0.12 -0.02 -0.10 -0.00 0.04 -0.05 0.05 0.01 3 6 0.05 0.02 -0.02 0.03 0.02 -0.03 0.06 -0.05 0.01 4 6 -0.02 -0.02 -0.00 0.01 -0.07 -0.01 -0.03 0.11 -0.01 5 6 -0.03 -0.00 0.00 0.04 0.03 -0.00 -0.06 -0.05 0.00 6 17 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 7 1 0.16 0.08 -0.00 -0.44 -0.16 0.01 0.71 0.26 -0.01 8 1 -0.21 -0.02 -0.05 -0.25 0.03 -0.09 -0.18 0.01 -0.07 9 1 -0.04 0.08 -0.00 0.04 0.09 0.05 -0.18 0.00 -0.05 10 17 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 11 1 0.02 0.83 -0.03 0.79 -0.04 -0.06 0.36 -0.28 -0.04 12 1 -0.35 0.18 -0.15 0.01 -0.03 0.04 -0.20 -0.03 -0.03 13 1 0.03 -0.09 0.02 -0.19 0.04 -0.08 -0.26 0.10 -0.08 25 26 27 A A A Frequencies -- 1485.4661 1505.5230 1753.2857 Red. masses -- 1.0887 1.1120 9.5299 Frc consts -- 1.4154 1.4850 17.2601 IR Inten -- 6.0306 3.2581 29.0957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.02 -0.02 -0.07 0.02 -0.07 -0.02 0.01 2 6 -0.00 -0.01 0.00 -0.02 0.00 0.00 -0.04 0.01 -0.00 3 6 -0.01 -0.06 -0.01 0.01 0.06 0.01 -0.06 0.06 0.00 4 6 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.67 -0.17 -0.00 5 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.53 0.08 0.01 6 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 7 1 -0.00 0.00 -0.00 -0.02 -0.01 -0.00 0.05 0.42 -0.01 8 1 0.15 0.46 -0.22 -0.14 -0.40 0.19 -0.06 0.06 -0.01 9 1 -0.04 0.36 0.40 0.03 -0.29 -0.34 0.11 -0.01 0.00 10 17 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.03 -0.01 -0.01 0.06 -0.01 -0.02 12 1 0.16 0.24 -0.35 0.17 0.26 -0.42 0.11 -0.03 -0.00 13 1 0.05 0.43 0.16 0.05 0.51 0.19 -0.09 -0.03 -0.01 28 29 30 A A A Frequencies -- 3067.9463 3072.8706 3121.6864 Red. masses -- 1.0595 1.0618 1.1036 Frc consts -- 5.8757 5.9074 6.3363 IR Inten -- 15.4764 3.5667 5.1458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.03 0.01 0.03 -0.02 0.01 -0.04 -0.07 2 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 3 6 0.00 0.03 0.02 -0.00 -0.05 -0.03 0.01 0.02 -0.04 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 17 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 8 1 0.09 -0.21 -0.45 -0.13 0.29 0.64 -0.04 0.09 0.18 9 1 -0.09 -0.18 0.18 0.13 0.27 -0.26 -0.13 -0.27 0.25 10 17 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -0.00 -0.38 12 1 0.00 -0.33 -0.26 0.00 -0.24 -0.18 0.00 0.56 0.41 13 1 -0.23 -0.16 0.64 -0.16 -0.11 0.45 -0.14 -0.11 0.36 31 32 33 A A A Frequencies -- 3128.2743 3149.0744 3234.9913 Red. masses -- 1.1041 1.0916 1.0937 Frc consts -- 6.3662 6.3781 6.7437 IR Inten -- 11.4064 16.7083 6.4936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.00 -0.01 -0.02 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.08 0.00 0.00 0.00 3 6 -0.03 -0.03 0.07 0.01 0.01 -0.02 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.04 -0.08 0.00 6 17 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.37 0.93 -0.01 8 1 0.07 -0.18 -0.34 -0.02 0.07 0.14 0.00 -0.00 -0.01 9 1 0.25 0.51 -0.47 -0.09 -0.17 0.16 -0.00 -0.00 0.00 10 17 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.01 -0.00 0.12 0.10 0.00 0.91 -0.00 0.00 -0.00 12 1 0.00 0.36 0.26 -0.00 0.18 0.13 0.00 0.00 0.00 13 1 -0.09 -0.07 0.24 -0.05 -0.04 0.14 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 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 17 and mass 34.96885 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 17 and mass 34.96885 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 1 and mass 1.00783 Molecular mass: 135.98466 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.418537 2709.914300 2904.521552 X 0.999995 -0.001875 0.002529 Y 0.001890 0.999980 -0.006111 Z -0.002517 0.006116 0.999978 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32881 0.03196 0.02982 Rotational constants (GHZ): 6.85123 0.66598 0.62136 Zero-point vibrational energy 256153.3 (Joules/Mol) 61.22210 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 84.36 169.29 307.28 394.16 467.55 (Kelvin) 601.05 623.85 797.54 1049.53 1118.38 1185.46 1231.96 1259.01 1410.64 1443.82 1527.35 1530.99 1610.65 1710.03 1779.22 1816.18 1843.60 1903.08 1912.57 2137.25 2166.11 2522.59 4414.09 4421.18 4491.41 4500.89 4530.82 4654.43 Zero-point correction= 0.097564 (Hartree/Particle) Thermal correction to Energy= 0.104682 Thermal correction to Enthalpy= 0.105627 Thermal correction to Gibbs Free Energy= 0.064686 Sum of electronic and zero-point Energies= -1114.394263 Sum of electronic and thermal Energies= -1114.387144 Sum of electronic and thermal Enthalpies= -1114.386199 Sum of electronic and thermal Free Energies= -1114.427140 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 65.689 25.006 86.166 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.634 Rotational 0.889 2.981 29.118 Vibrational 63.912 19.044 16.414 Vibration 1 0.596 1.974 4.503 Vibration 2 0.608 1.935 3.138 Vibration 3 0.644 1.820 2.013 Vibration 4 0.676 1.721 1.571 Vibration 5 0.709 1.626 1.285 Vibration 6 0.781 1.432 0.900 Vibration 7 0.794 1.397 0.847 Vibration 8 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.176371D-29 -29.753574 -68.510135 Total V=0 0.132599D+16 15.122539 34.820934 Vib (Bot) 0.548977D-43 -43.260446 -99.610858 Vib (Bot) 1 0.352243D+01 0.546843 1.259152 Vib (Bot) 2 0.173771D+01 0.239977 0.552568 Vib (Bot) 3 0.928639D+00 -0.032153 -0.074036 Vib (Bot) 4 0.704013D+00 -0.152419 -0.350958 Vib (Bot) 5 0.576743D+00 -0.239018 -0.550359 Vib (Bot) 6 0.421043D+00 -0.375673 -0.865019 Vib (Bot) 7 0.400709D+00 -0.397170 -0.914519 Vib (Bot) 8 0.281936D+00 -0.549850 -1.266076 Vib (V=0) 0.412731D+02 1.615667 3.720210 Vib (V=0) 1 0.405774D+01 0.608284 1.400627 Vib (V=0) 2 0.230821D+01 0.363276 0.836474 Vib (V=0) 3 0.155469D+01 0.191644 0.441276 Vib (V=0) 4 0.136350D+01 0.134656 0.310056 Vib (V=0) 5 0.126330D+01 0.101508 0.233730 Vib (V=0) 6 0.115366D+01 0.062080 0.142944 Vib (V=0) 7 0.114076D+01 0.057193 0.131691 Vib (V=0) 8 0.107401D+01 0.031008 0.071399 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.623288D+08 7.794689 17.947934 Rotational 0.515447D+06 5.712184 13.152789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007327 -0.000002152 0.000005534 2 6 0.000009012 -0.000004614 -0.000012582 3 6 0.000000090 -0.000004326 0.000024026 4 6 -0.000014724 0.000023030 0.000000394 5 6 -0.000005241 -0.000015194 0.000014602 6 17 0.000042367 -0.000001373 0.000014325 7 1 -0.000019319 -0.000000842 -0.000045111 8 1 -0.000003460 0.000001637 -0.000002906 9 1 -0.000000062 -0.000002142 -0.000004692 10 17 -0.000000295 0.000003736 0.000000205 11 1 -0.000001768 0.000001382 0.000003246 12 1 0.000003379 -0.000000962 -0.000000960 13 1 -0.000002651 0.000001820 0.000003919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045111 RMS 0.000013101 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048225 RMS 0.000009009 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00163 0.00574 0.01458 0.02681 0.03143 Eigenvalues --- 0.04128 0.04304 0.04455 0.05130 0.05220 Eigenvalues --- 0.05565 0.05687 0.05826 0.06411 0.08723 Eigenvalues --- 0.08835 0.09985 0.11998 0.16843 0.18530 Eigenvalues --- 0.20465 0.20961 0.24724 0.25309 0.25728 Eigenvalues --- 0.28249 0.33593 0.33646 0.34473 0.34687 Eigenvalues --- 0.34949 0.36837 0.64295 Angle between quadratic step and forces= 74.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015018 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93050 -0.00000 0.00000 -0.00002 -0.00002 2.93048 R2 2.87847 0.00000 0.00000 0.00001 0.00001 2.87849 R3 2.06756 -0.00000 0.00000 -0.00000 -0.00000 2.06756 R4 2.07143 0.00000 0.00000 0.00000 0.00000 2.07143 R5 2.93060 -0.00000 0.00000 -0.00002 -0.00002 2.93058 R6 3.41304 0.00000 0.00000 0.00004 0.00004 3.41308 R7 2.06016 -0.00000 0.00000 -0.00000 -0.00000 2.06016 R8 2.86604 0.00001 0.00000 0.00005 0.00005 2.86609 R9 2.07169 0.00000 0.00000 -0.00000 -0.00000 2.07169 R10 2.06714 -0.00000 0.00000 -0.00001 -0.00001 2.06713 R11 2.50569 0.00003 0.00000 0.00004 0.00004 2.50573 R12 3.31311 0.00004 0.00000 0.00019 0.00019 3.31330 R13 2.04813 0.00005 0.00000 0.00013 0.00013 2.04826 A1 1.50944 0.00000 0.00000 -0.00001 -0.00001 1.50943 A2 2.04594 0.00000 0.00000 0.00003 0.00003 2.04597 A3 1.94559 -0.00000 0.00000 -0.00005 -0.00005 1.94554 A4 2.06973 -0.00000 0.00000 -0.00006 -0.00006 2.06967 A5 1.96121 0.00000 0.00000 0.00005 0.00005 1.96126 A6 1.90551 0.00000 0.00000 0.00003 0.00003 1.90553 A7 1.57202 0.00000 0.00000 0.00003 0.00003 1.57204 A8 2.04852 -0.00000 0.00000 -0.00006 -0.00006 2.04846 A9 1.96464 0.00000 0.00000 0.00007 0.00007 1.96471 A10 2.05201 -0.00000 0.00000 -0.00005 -0.00005 2.05195 A11 1.96420 -0.00000 0.00000 0.00005 0.00005 1.96424 A12 1.85665 0.00000 0.00000 -0.00002 -0.00002 1.85663 A13 1.51340 -0.00000 0.00000 -0.00002 -0.00002 1.51338 A14 1.95310 -0.00000 0.00000 -0.00004 -0.00004 1.95306 A15 2.04841 0.00000 0.00000 0.00004 0.00004 2.04845 A16 1.96325 -0.00000 0.00000 -0.00002 -0.00002 1.96323 A17 2.05814 -0.00000 0.00000 -0.00006 -0.00006 2.05808 A18 1.90316 0.00000 0.00000 0.00007 0.00007 1.90322 A19 1.61308 -0.00000 0.00000 -0.00001 -0.00001 1.61307 A20 2.31061 0.00001 0.00000 0.00002 0.00002 2.31063 A21 2.35111 -0.00000 0.00000 -0.00007 -0.00007 2.35104 A22 2.14024 -0.00001 0.00000 -0.00008 -0.00008 2.14016 A23 2.16799 -0.00000 0.00000 0.00001 0.00001 2.16800 A24 1.97495 0.00001 0.00000 0.00007 0.00007 1.97502 D1 0.26923 0.00000 0.00000 0.00003 0.00003 0.26926 D2 2.38903 -0.00000 0.00000 -0.00003 -0.00003 2.38900 D3 -1.73019 -0.00000 0.00000 -0.00005 -0.00005 -1.73024 D4 2.37231 -0.00000 0.00000 -0.00003 -0.00003 2.37228 D5 -1.79107 -0.00000 0.00000 -0.00010 -0.00010 -1.79117 D6 0.37289 -0.00000 0.00000 -0.00011 -0.00011 0.37278 D7 -1.69739 -0.00000 0.00000 -0.00002 -0.00002 -1.69740 D8 0.42241 -0.00000 0.00000 -0.00008 -0.00008 0.42233 D9 2.58638 -0.00000 0.00000 -0.00009 -0.00009 2.58629 D10 -0.27570 0.00000 0.00000 -0.00002 -0.00002 -0.27573 D11 2.73902 -0.00000 0.00000 -0.00053 -0.00053 2.73849 D12 -2.35685 0.00000 0.00000 -0.00004 -0.00004 -2.35689 D13 0.65788 -0.00000 0.00000 -0.00054 -0.00054 0.65733 D14 1.67553 -0.00000 0.00000 -0.00008 -0.00008 1.67546 D15 -1.59293 -0.00000 0.00000 -0.00058 -0.00058 -1.59351 D16 -0.27036 -0.00000 0.00000 -0.00003 -0.00003 -0.27039 D17 1.70084 -0.00000 0.00000 -0.00006 -0.00006 1.70078 D18 -2.36293 0.00000 0.00000 0.00004 0.00004 -2.36289 D19 -2.38719 0.00000 0.00000 0.00004 0.00004 -2.38715 D20 -0.41599 -0.00000 0.00000 0.00001 0.00001 -0.41598 D21 1.80343 0.00000 0.00000 0.00011 0.00011 1.80354 D22 1.72946 0.00000 0.00000 0.00007 0.00007 1.72953 D23 -2.58253 0.00000 0.00000 0.00004 0.00004 -2.58249 D24 -0.36311 0.00000 0.00000 0.00014 0.00014 -0.36297 D25 0.27563 -0.00000 0.00000 0.00002 0.00002 0.27565 D26 -2.73409 0.00000 0.00000 0.00054 0.00054 -2.73355 D27 -1.68565 0.00000 0.00000 0.00008 0.00008 -1.68558 D28 1.58781 0.00000 0.00000 0.00059 0.00059 1.58840 D29 2.35924 -0.00000 0.00000 0.00004 0.00004 2.35928 D30 -0.65048 0.00000 0.00000 0.00056 0.00056 -0.64992 D31 -3.06185 -0.00000 0.00000 0.00029 0.00029 -3.06156 D32 0.08146 0.00001 0.00000 0.00051 0.00051 0.08197 D33 -0.09909 -0.00000 0.00000 -0.00041 -0.00041 -0.09950 D34 3.04423 0.00000 0.00000 -0.00020 -0.00020 3.04403 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-1.608093D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5232 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0941 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5508 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8061 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0902 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5166 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0963 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R11 R(4,5) 1.326 -DE/DX = 0.0 ! ! R12 R(5,6) 1.7532 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,4) 86.4845 -DE/DX = 0.0 ! ! A2 A(2,1,12) 117.2237 -DE/DX = 0.0 ! ! A3 A(2,1,13) 111.4739 -DE/DX = 0.0 ! ! A4 A(4,1,12) 118.5867 -DE/DX = 0.0 ! ! A5 A(4,1,13) 112.3692 -DE/DX = 0.0 ! ! A6 A(12,1,13) 109.1775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 90.0699 -DE/DX = 0.0 ! ! A8 A(1,2,10) 117.3716 -DE/DX = 0.0 ! ! A9 A(1,2,11) 112.5655 -DE/DX = 0.0 ! ! A10 A(3,2,10) 117.5713 -DE/DX = 0.0 ! ! A11 A(3,2,11) 112.5402 -DE/DX = 0.0 ! ! A12 A(10,2,11) 106.3782 -DE/DX = 0.0 ! ! A13 A(2,3,4) 86.7116 -DE/DX = 0.0 ! ! A14 A(2,3,8) 111.9044 -DE/DX = 0.0 ! ! A15 A(2,3,9) 117.3653 -DE/DX = 0.0 ! ! A16 A(4,3,8) 112.4858 -DE/DX = 0.0 ! ! A17 A(4,3,9) 117.9228 -DE/DX = 0.0 ! ! A18 A(8,3,9) 109.0428 -DE/DX = 0.0 ! ! A19 A(1,4,3) 92.4227 -DE/DX = 0.0 ! ! A20 A(1,4,5) 132.3883 -DE/DX = 0.0 ! ! A21 A(3,4,5) 134.7089 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.6269 -DE/DX = 0.0 ! ! A23 A(4,5,7) 124.2169 -DE/DX = 0.0 ! ! A24 A(6,5,7) 113.1561 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 15.4258 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) 136.8813 -DE/DX = 0.0 ! ! D3 D(4,1,2,11) -99.1326 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 135.9235 -DE/DX = 0.0 ! ! D5 D(12,1,2,10) -102.6209 -DE/DX = 0.0 ! ! D6 D(12,1,2,11) 21.3652 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) -97.2531 -DE/DX = 0.0 ! ! D8 D(13,1,2,10) 24.2025 -DE/DX = 0.0 ! ! D9 D(13,1,2,11) 148.1886 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) -15.7967 -DE/DX = 0.0 ! ! D11 D(2,1,4,5) 156.9345 -DE/DX = 0.0 ! ! D12 D(12,1,4,3) -135.0376 -DE/DX = 0.0 ! ! D13 D(12,1,4,5) 37.6936 -DE/DX = 0.0 ! ! D14 D(13,1,4,3) 96.001 -DE/DX = 0.0 ! ! D15 D(13,1,4,5) -91.2679 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -15.4907 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) 97.4508 -DE/DX = 0.0 ! ! D18 D(1,2,3,9) -135.3861 -DE/DX = 0.0 ! ! D19 D(10,2,3,4) -136.7758 -DE/DX = 0.0 ! ! D20 D(10,2,3,8) -23.8344 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) 103.3287 -DE/DX = 0.0 ! ! D22 D(11,2,3,4) 99.0907 -DE/DX = 0.0 ! ! D23 D(11,2,3,8) -147.9679 -DE/DX = 0.0 ! ! D24 D(11,2,3,9) -20.8048 -DE/DX = 0.0 ! ! D25 D(2,3,4,1) 15.7924 -DE/DX = 0.0 ! ! D26 D(2,3,4,5) -156.6518 -DE/DX = 0.0 ! ! D27 D(8,3,4,1) -96.5808 -DE/DX = 0.0 ! ! D28 D(8,3,4,5) 90.975 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 135.1746 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -37.2695 -DE/DX = 0.0 ! ! D31 D(1,4,5,6) -175.4313 -DE/DX = 0.0 ! ! D32 D(1,4,5,7) 4.6674 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -5.6772 -DE/DX = 0.0 ! ! D34 D(3,4,5,7) 174.4216 -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 0.586771D+00 0.149142D+01 0.497485D+01 x -0.224956D+00 -0.571781D+00 -0.190726D+01 y -0.302820D+00 -0.769693D+00 -0.256742D+01 z -0.449438D+00 -0.114236D+01 -0.381049D+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 0.715199D+02 0.105981D+02 0.117920D+02 aniso 0.576651D+02 0.854508D+01 0.950769D+01 xx 0.932606D+02 0.138198D+02 0.153766D+02 yx -0.105600D+02 -0.156483D+01 -0.174111D+01 yy 0.475630D+02 0.704811D+01 0.784208D+01 zx -0.197467D+02 -0.292617D+01 -0.325580D+01 zy 0.901232D+01 0.133549D+01 0.148593D+01 zz 0.737360D+02 0.109265D+02 0.121574D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.14178366 -0.33532903 -0.11817356 6 -1.02157168 1.64579742 -2.09022041 6 1.54445267 1.40247398 -3.48475505 6 2.51979787 0.11121808 -1.11927052 6 4.78557111 -0.23592176 -0.10721908 17 7.58292103 0.65955356 -1.64008808 1 5.10969374 -1.09185082 1.72503954 1 1.42646776 0.11155564 -5.10077405 1 2.46951430 3.15108397 -4.08449659 17 -3.85433828 0.94643191 -3.86085355 1 -1.29820982 3.51330367 -1.26549817 1 -0.53194283 0.07227599 1.87090810 1 -0.84929771 -2.22745785 -0.57651650 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.586771D+00 0.149142D+01 0.497485D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.586771D+00 0.149142D+01 0.497485D+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 0.715199D+02 0.105981D+02 0.117920D+02 aniso 0.576651D+02 0.854508D+01 0.950769D+01 xx 0.106642D+03 0.158026D+02 0.175828D+02 yx 0.178728D+01 0.264848D+00 0.294683D+00 yy 0.469341D+02 0.695492D+01 0.773839D+01 zx 0.968732D+01 0.143551D+01 0.159722D+01 zy -0.607301D+01 -0.899927D+00 -0.100130D+01 zz 0.609839D+02 0.903688D+01 0.100549D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H6Cl2\BESSELMAN\30-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H6Cl2 (S)\\0,1\C,-0.0646905563,0.191364967,-0.0149145005\C,0.02 60320634,-0.1081665712,1.5039322194\C,1.5393884079,0.2298843113,1.4821 358984\C,1.4561060331,0.1062981615,-0.0271648604\C,2.3294075664,-0.148 430802,-0.9918470685\Cl,4.0505697331,-0.2980551387,-0.693500245\H,2.06 41833232,-0.2834061809,-2.0340145474\H,1.733464689,1.2583070587,1.8085 370269\H,2.2135119711,-0.4469413741,2.015094358\Cl,-1.0304847753,0.857 6106986,2.6053169782\H,-0.1647695573,-1.1561914576,1.7357869847\H,-0.6 333401026,-0.5118810926,-0.6306676314\H,-0.4271237984,1.2087456892,-0. 2023354912\\Version=ES64L-G16RevC.01\State=1-A\HF=-1114.4918261\RMSD=1 .784e-09\RMSF=1.310e-05\ZeroPoint=0.0975636\Thermal=0.1046825\ETot=-11 14.3871437\HTot=-1114.3861995\GTot=-1114.4271399\Dipole=-0.2249558,-0. 3028205,-0.4494381\DipoleDeriv=0.0424811,0.0784225,0.0764027,0.1132536 ,0.1240864,-0.0417987,0.005687,0.065412,0.0073752,0.5654064,-0.2314134 ,-0.44048,-0.2862158,0.3192429,0.2906292,-0.4726927,0.2427901,0.596925 1,0.0383665,-0.0737173,-0.0190678,0.0522641,0.1217844,-0.0972198,0.043 1978,-0.0768702,-0.0256718,-0.1951368,0.0595136,0.0731382,-0.0812519,- 0.0382605,0.0893043,0.0354372,-0.026705,0.044463,1.0482794,-0.1576979, -0.1591736,-0.1148084,-0.1489582,0.0536893,0.1843732,0.0153888,0.01733 45,-0.8385721,0.1081619,0.2030342,0.0726446,-0.0911526,-0.033136,-0.12 95595,0.0118359,-0.1142041,-0.0914457,0.0188021,-0.0323143,0.0245538,0 .1567006,-0.0300571,-0.0362647,-0.0203664,-0.0117714,0.0620956,-0.0021 199,-0.0028371,-0.0161238,-0.0516407,-0.0443695,0.0365345,-0.0331646,0 .0008344,-0.0463492,0.0545806,-0.0270534,0.0505408,0.0182774,0.0668981 ,-0.0006613,0.019839,-0.0292244,-0.4685273,0.1092886,0.2705042,0.21369 23,-0.2669335,-0.2123717,0.293908,-0.114532,-0.4743518,-0.014236,0.026 7326,0.0605318,0.0005175,-0.0966421,0.0010998,0.0637002,-0.0248754,-0. 0208259,-0.0655358,-0.0325202,-0.020615,-0.0831548,0.008422,-0.0639535 ,-0.0286789,-0.0588819,-0.0512469,-0.0368261,0.0419668,0.0179302,0.054 088,-0.054926,0.0212856,0.005019,0.0001297,0.060364\Polar=93.2605657,- 10.5599905,47.5629886,-19.7467478,9.0123242,73.7360019\Quadrupole=-3.3 631379,1.9068261,1.4563118,1.733155,4.7010811,-0.9141248\PG=C01 [X(C5H 6Cl2)]\NImag=0\\0.48348084,0.00446022,0.57924333,0.12386971,0.04081392 ,0.45500883,-0.04703417,-0.00341505,-0.02000744,0.38007089,-0.00126987 ,-0.08662161,0.02132793,0.06112144,0.54844530,-0.01021938,0.02319485,- 0.16168199,-0.03392495,-0.07099140,0.38776463,-0.04101478,-0.01089318, -0.03882931,-0.16241303,-0.02325170,-0.01247575,0.47732711,0.00515503, 0.02292876,0.00744632,-0.02442806,-0.08770006,0.00552671,-0.03977056,0 .57668511,-0.03631258,-0.00726846,-0.03576228,-0.00126695,0.00394111,- 0.04654569,0.12415758,0.00055261,0.47399292,-0.18738430,0.00349382,0.0 0435569,-0.03540554,-0.00173927,0.04280993,-0.05567192,0.00683720,-0.0 1951375,0.62930780,0.00660779,-0.07166839,-0.00368915,-0.00837582,0.00 643039,0.00879954,0.00337781,-0.07694382,-0.01109810,-0.08143406,0.186 67126,-0.01152806,-0.00784623,-0.05300052,0.04200604,0.00152741,-0.040 80706,-0.00489249,-0.00585689,-0.19318387,-0.24246145,0.09776771,0.684 38567,-0.01944399,0.00672899,0.01953131,-0.00616128,0.00032066,0.00223 617,0.00271322,-0.00062174,0.00395933,-0.28008875,0.06304505,0.2145964 0,0.51398494,0.00165782,0.00162416,-0.00260634,0.00146312,0.00045311,- 0.00207374,0.00350910,0.00338224,-0.00209655,0.06208311,-0.06511933,-0 .07516791,-0.07107410,0.11492448,0.00281737,-0.00024705,0.00289252,-0. 00091322,-0.00021853,-0.00486396,0.01852812,-0.00849997,-0.01810019,0. 22116747,-0.07569626,-0.36112790,-0.14225905,0.12224390,0.75889165,0.0 0525286,0.00196553,0.00122059,0.00060991,0.00001375,-0.00281091,0.0025 3738,-0.00104605,-0.00296082,-0.04947418,0.00436836,-0.00269604,-0.157 63153,0.01099350,-0.02956828,0.22434294,-0.00083483,0.00884488,-0.0017 0688,0.00051477,-0.00002526,0.00034665,-0.00041861,-0.00597607,0.00028 954,0.00963860,0.00426136,0.00213787,0.01169896,-0.02161271,-0.0005474 3,-0.01915167,0.01256115,0.00123540,-0.00156389,-0.00100627,0.00062443 ,-0.00019689,0.00029816,0.00111619,0.00165466,0.00092987,0.01591348,-0 .00144542,0.00831977,-0.02612589,-0.00125889,-0.04724593,0.03118347,0. 00005221,0.03494121,0.00124666,-0.00067394,-0.00085670,0.00080179,-0.0 0008332,0.00036600,-0.00183041,0.00198469,0.00071979,0.00973481,0.0026 6499,0.02285759,-0.06051324,-0.00787371,-0.07003358,-0.02257449,-0.000 86646,-0.02358819,0.07419695,0.00096705,-0.00609947,0.00079985,-0.0001 1024,-0.00004977,-0.00061043,0.00148675,0.01133067,-0.00022532,-0.0033 6661,0.00352479,-0.00648706,-0.00720410,-0.03726966,-0.04030709,0.0024 7160,0.00240124,0.00288057,0.00502367,0.02692525,-0.00035212,0.0011718 4,0.00072907,-0.00012227,-0.00000297,-0.00023231,0.00138776,-0.0020805 7,0.00189957,-0.00643878,-0.00230456,-0.01660833,-0.06528887,-0.040502 42,-0.33318338,-0.00041146,0.00014988,0.00263429,0.06994868,0.04352860 ,0.34533511,-0.00034539,0.00166620,0.00103976,-0.00653674,-0.03123540, -0.00808054,-0.05250120,-0.04054461,-0.01470924,0.00005806,0.00566844, 0.00016705,0.00035407,-0.00037801,0.00152415,0.00034137,-0.00010783,-0 .00039710,-0.00023079,-0.00061121,0.00018043,0.05673577,0.00032139,-0. 00112134,-0.00011685,-0.00110598,-0.00715353,-0.00068622,-0.04174679,- 0.28266896,-0.06948680,0.00105532,0.00287074,-0.00416091,-0.00128911,0 .00063397,0.00090178,0.00031465,-0.00001603,-0.00001062,-0.00000523,-0 .00033314,0.00002228,0.04671625,0.30327009,0.00011904,0.00180239,-0.00 085217,0.00245963,0.00824414,0.00085337,-0.01686304,-0.07599909,-0.065 60072,-0.00396540,-0.03234563,-0.01349507,-0.00418857,0.00095512,-0.00 029975,0.00135829,-0.00126842,0.00068577,0.00067675,0.00246431,-0.0006 6810,0.01646684,0.07997627,0.07277772,-0.00343608,-0.00221499,-0.00190 229,-0.01009498,0.01844705,-0.01381570,-0.15001650,0.10465467,-0.07494 413,0.00141182,-0.00631891,-0.00230987,0.00010974,0.00021429,0.0012646 6,0.00015329,-0.00018822,-0.00013975,-0.00000872,0.00065456,-0.0001611 3,0.00482982,-0.00374624,0.00321544,0.15721773,-0.00180518,-0.00066246 ,-0.00086624,-0.00657556,0.00526632,-0.00589243,0.10529166,-0.15649343 ,0.08382759,-0.00355539,0.00304043,-0.00309946,0.00055932,0.00069445,0 .00049638,-0.00042299,-0.00002051,-0.00014621,-0.00011850,-0.00030908, 0.00002438,0.01911306,-0.01799559,0.01546256,-0.11242291,0.16502261,-0 .00194034,-0.00183138,-0.00272779,0.00074564,-0.00719156,0.00194206,-0 .07607532,0.08483770,-0.11251612,-0.01582699,0.01994985,-0.01051298,-0 .00389679,-0.00024457,0.00119695,0.00210973,0.00065936,0.00063858,0.00 005328,-0.00165064,0.00014449,0.00625839,-0.00572618,0.00614376,0.0889 6320,-0.08900827,0.11584617,-0.00280708,0.00096996,0.00533335,-0.06023 909,0.02884076,0.02481590,-0.01014596,0.01789103,0.01823377,-0.0064200 5,-0.00059464,0.00430344,0.00180644,-0.00060772,0.00120969,-0.00070595 ,0.00010364,-0.00004261,-0.00038686,0.00032193,0.00029308,0.00269895,0 .00098752,-0.00064745,-0.00205354,0.00008126,0.00145213,0.08159540,0.0 0219591,-0.00058646,-0.00177959,0.02674825,-0.06718551,-0.02765861,0.0 0142964,-0.00011104,-0.00180160,0.00114887,0.00083091,-0.00125667,-0.0 0107986,0.00066873,0.00039582,0.00064355,-0.00011598,-0.00001393,0.000 12654,-0.00009901,-0.00002182,-0.00012814,0.00142140,0.00030850,0.0000 6554,0.00027656,-0.00011111,-0.05269130,0.07543993,0.01817413,-0.01776 363,-0.01162915,0.02502564,-0.02998415,-0.06190026,0.00571821,-0.00203 372,-0.00420770,0.00462711,0.00058709,-0.00668615,-0.00047880,0.000748 23,0.00057423,0.00159794,-0.00036528,-0.00000696,0.00005827,-0.0001013 6,-0.00003503,-0.00026645,0.00010225,0.00068129,0.00049885,-0.00022117 ,-0.00066163,-0.06074559,0.05485314,0.08688224,0.00271064,0.00828745,- 0.00183193,-0.05492965,-0.05119793,0.00932456,-0.00513520,-0.02985155, 0.00429656,-0.00050468,-0.00018479,-0.00213337,0.00026687,0.00051623,0 .00071921,0.00014428,-0.00002017,-0.00001738,-0.00012541,-0.00000422,0 .00012328,-0.00508440,-0.00118971,0.00224794,0.00192540,0.00042235,-0. 00071806,-0.00351063,0.02181850,0.00496802,0.06385786,-0.00176905,-0.0 0215967,0.00004897,-0.05254002,-0.31007821,0.06313196,-0.00000868,-0.0 0306804,0.00205388,-0.00091739,-0.00027141,0.00081390,-0.00014498,0.00 002011,0.00031235,-0.00005418,0.00006716,-0.00003734,-0.00001525,0.000 06488,0.00002418,-0.00049145,0.00076219,0.00029378,-0.00000290,0.00098 040,-0.00035291,0.00469625,-0.01223388,-0.00462876,0.05113731,0.324139 86,0.00290572,0.02947336,-0.00612622,0.00926252,0.06163314,-0.05927481 ,-0.00084679,-0.00617730,0.00278177,-0.00201108,-0.00000938,-0.0000956 1,0.00049064,-0.00046295,0.00023929,0.00032305,-0.00001899,-0.00005782 ,-0.00006556,0.00007045,0.00002164,-0.00142684,-0.00051660,-0.00000117 ,0.00069136,0.00028580,0.00035594,0.00547155,-0.02296030,-0.00349996,- 0.01600133,-0.06200078,0.06894172,-0.11988993,-0.09291657,-0.07339756, 0.00070404,0.00559394,-0.00033567,-0.00320914,0.00171827,-0.00197783,- 0.01073493,-0.01893652,-0.01467920,0.00281233,0.00009895,-0.00194627,- 0.00092315,0.00136551,-0.00009290,-0.00035733,-0.00090341,0.00080916,- 0.00006723,-0.00039535,-0.00002177,0.00006450,-0.00038713,-0.00117153, -0.00049178,0.00009521,0.00124287,0.00035562,0.00033567,-0.00059430,0. 12473763,-0.09192020,-0.16518833,-0.09973194,0.00579665,0.00503958,0.0 0572338,0.00088603,-0.00022250,0.00160668,0.00336253,0.00281757,0.0030 3252,-0.00010441,0.00073881,0.00028192,-0.00025354,-0.00012819,0.00003 108,-0.00023018,0.00001072,-0.00004590,0.00026523,0.00009728,0.0002065 0,0.00059416,0.00010831,0.00029898,0.00021814,0.00026350,-0.00017559,- 0.00028552,0.00095406,-0.00040641,0.09783329,0.17391591,-0.07211632,-0 .09838906,-0.13369287,-0.01462720,-0.01993738,-0.00861309,-0.00216222, 0.00219743,-0.00333741,-0.00081493,0.00705991,0.00226198,0.00062404,0. 00005170,0.00048547,0.00014305,-0.00028189,0.00004773,-0.00020116,-0.0 0021443,0.00002462,-0.00005410,-0.00023143,-0.00007819,-0.00130237,-0. 00065618,0.00019934,0.00042512,-0.00013047,-0.00218203,0.00084152,0.00 002665,0.00194544,0.08586659,0.10661344,0.13839147,-0.07133528,0.08254 155,-0.01852519,0.00062784,-0.00556010,0.00211034,-0.00063957,-0.00197 832,0.00031828,-0.01482812,0.03011230,-0.00323004,0.00179118,-0.000602 59,-0.00251027,-0.00207272,-0.00173369,0.00033085,0.00004703,0.0012742 2,0.00003225,-0.00025230,0.00008328,-0.00085771,-0.00010247,-0.0001800 0,0.00004667,0.00066016,-0.00037270,-0.00042019,0.00002932,-0.00022531 ,0.00180105,0.00699936,-0.01616217,0.00337797,0.07907560,0.07623392,-0 .27853340,0.04006000,0.00090650,-0.00682074,0.00118976,0.00010853,-0.0 0114287,-0.00029458,0.00339326,0.00355551,-0.00140429,-0.00083467,0.00 086164,0.00088419,0.00015748,-0.00024105,0.00005467,0.00006670,-0.0000 9742,0.00003708,0.00006748,0.00023292,-0.00010042,0.00026390,0.0000919 8,0.00037074,-0.00021685,0.00143085,-0.00101705,0.00055206,0.00082257, 0.00108994,0.00649816,-0.01840671,0.00389171,-0.08719647,0.29824673,-0 .01665258,0.03845334,-0.05215115,-0.00926186,0.03184915,-0.00693906,0. 00123705,-0.00156788,-0.00035016,0.00215869,-0.00757560,0.00055008,0.0 0080009,0.00041442,0.00054099,0.00051139,0.00055338,-0.00017839,0.0000 6482,-0.00014743,-0.00006165,-0.00070234,-0.00006698,-0.00014675,-0.00 005827,-0.00020676,-0.00004876,-0.00010239,0.00017666,0.00267112,-0.00 181902,0.00031412,-0.00523019,0.00629840,-0.01743467,0.00454754,0.0175 2601,-0.04476175,0.05679636\\0.00000733,0.00000215,-0.00000553,-0.0000 0901,0.00000461,0.00001258,-0.00000009,0.00000433,-0.00002403,0.000014 72,-0.00002303,-0.00000039,0.00000524,0.00001519,-0.00001460,-0.000042 37,0.00000137,-0.00001432,0.00001932,0.00000084,0.00004511,0.00000346, -0.00000164,0.00000291,0.00000006,0.00000214,0.00000469,0.00000030,-0. 00000374,-0.00000020,0.00000177,-0.00000138,-0.00000325,-0.00000338,0. 00000096,0.00000096,0.00000265,-0.00000182,-0.00000392\\\@ The archive entry for this job was punched. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 7 minutes 47.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 47.4 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 07:47:57 2019.