Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385182/Gau-23521.inp" -scrdir="/scratch/webmo-13362/385182/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 23522. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-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=2,16=1,25=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; 1/14=-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=2,16=1,25=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; 1/14=-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; ------------------------------------- C4H8Cl2 C2 (2S,3S)-2,3-dichlorobutane ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 2 A6 1 D5 0 Cl 3 B8 2 A7 1 D6 0 Cl 2 B9 1 A8 3 D7 0 H 2 B10 1 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.53673 B2 1.54839 B3 1.53673 B4 1.1149 B5 1.11442 B6 1.11336 B7 1.11614 B8 1.81108 B9 1.81108 B10 1.11614 B11 1.11336 B12 1.1149 B13 1.11442 A1 113.29491 A2 113.29491 A3 111.68065 A4 111.33471 A5 111.63478 A6 109.74818 A7 110.97631 A8 107.94244 A9 108.8099 A10 111.63478 A11 111.68065 A12 111.33471 D1 -55.66879 D2 -176.2864 D3 -55.46556 D4 65.23585 D5 66.17159 D6 -177.28868 D7 123.30518 D8 -122.36354 D9 65.23585 D10 -176.2864 D11 -55.46556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5367 estimate D2E/DX2 ! ! R2 R(1,12) 1.1134 estimate D2E/DX2 ! ! R3 R(1,13) 1.1149 estimate D2E/DX2 ! ! R4 R(1,14) 1.1144 estimate D2E/DX2 ! ! R5 R(2,3) 1.5484 estimate D2E/DX2 ! ! R6 R(2,10) 1.8111 estimate D2E/DX2 ! ! R7 R(2,11) 1.1161 estimate D2E/DX2 ! ! R8 R(3,4) 1.5367 estimate D2E/DX2 ! ! R9 R(3,8) 1.1161 estimate D2E/DX2 ! ! R10 R(3,9) 1.8111 estimate D2E/DX2 ! ! R11 R(4,5) 1.1149 estimate D2E/DX2 ! ! R12 R(4,6) 1.1144 estimate D2E/DX2 ! ! R13 R(4,7) 1.1134 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.6348 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.6807 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.3347 estimate D2E/DX2 ! ! A4 A(12,1,13) 106.0017 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.935 estimate D2E/DX2 ! ! A6 A(13,1,14) 108.0036 estimate D2E/DX2 ! ! A7 A(1,2,3) 113.2949 estimate D2E/DX2 ! ! A8 A(1,2,10) 107.9424 estimate D2E/DX2 ! ! A9 A(1,2,11) 108.8099 estimate D2E/DX2 ! ! A10 A(3,2,10) 110.9763 estimate D2E/DX2 ! ! A11 A(3,2,11) 109.7482 estimate D2E/DX2 ! ! A12 A(10,2,11) 105.7662 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.2949 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.7482 estimate D2E/DX2 ! ! A15 A(2,3,9) 110.9763 estimate D2E/DX2 ! ! A16 A(4,3,8) 108.8099 estimate D2E/DX2 ! ! A17 A(4,3,9) 107.9424 estimate D2E/DX2 ! ! A18 A(8,3,9) 105.7662 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.6807 estimate D2E/DX2 ! ! A20 A(3,4,6) 111.3347 estimate D2E/DX2 ! ! A21 A(3,4,7) 111.6348 estimate D2E/DX2 ! ! A22 A(5,4,6) 108.0036 estimate D2E/DX2 ! ! A23 A(5,4,7) 106.0017 estimate D2E/DX2 ! ! A24 A(6,4,7) 107.935 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 65.2359 estimate D2E/DX2 ! ! D2 D(12,1,2,10) -171.459 estimate D2E/DX2 ! ! D3 D(12,1,2,11) -57.1277 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -176.2864 estimate D2E/DX2 ! ! D5 D(13,1,2,10) -52.9812 estimate D2E/DX2 ! ! D6 D(13,1,2,11) 61.3501 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -55.4656 estimate D2E/DX2 ! ! D8 D(14,1,2,10) 67.8396 estimate D2E/DX2 ! ! D9 D(14,1,2,11) -177.8291 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -55.6688 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 66.1716 estimate D2E/DX2 ! ! D12 D(1,2,3,9) -177.2887 estimate D2E/DX2 ! ! D13 D(10,2,3,4) -177.2887 estimate D2E/DX2 ! ! D14 D(10,2,3,8) -55.4483 estimate D2E/DX2 ! ! D15 D(10,2,3,9) 61.0914 estimate D2E/DX2 ! ! D16 D(11,2,3,4) 66.1716 estimate D2E/DX2 ! ! D17 D(11,2,3,8) -171.988 estimate D2E/DX2 ! ! D18 D(11,2,3,9) -55.4483 estimate D2E/DX2 ! ! D19 D(2,3,4,5) -176.2864 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -55.4656 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 65.2359 estimate D2E/DX2 ! ! D22 D(8,3,4,5) 61.3501 estimate D2E/DX2 ! ! D23 D(8,3,4,6) -177.8291 estimate D2E/DX2 ! ! D24 D(8,3,4,7) -57.1277 estimate D2E/DX2 ! ! D25 D(9,3,4,5) -52.9812 estimate D2E/DX2 ! ! D26 D(9,3,4,6) 67.8396 estimate D2E/DX2 ! ! D27 D(9,3,4,7) -171.459 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 74 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.536725 3 6 0 1.422170 0.000000 2.149059 4 6 0 2.295149 -1.165566 1.658255 5 1 0 3.288196 -1.178185 2.164912 6 1 0 1.801676 -2.147536 1.843060 7 1 0 2.507751 -1.088481 0.568108 8 1 0 1.936390 0.960950 1.908397 9 17 0 1.349649 -0.079994 3.956919 10 17 0 -0.946098 1.440013 2.094650 11 1 0 -0.565549 -0.892418 1.896601 12 1 0 0.433513 -0.939752 -0.410482 13 1 0 -1.033854 0.067103 -0.411881 14 1 0 0.588472 0.855131 -0.405444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536725 0.000000 3 C 2.577018 1.548393 0.000000 4 C 3.062036 2.577018 1.536725 0.000000 5 H 4.109403 3.548939 2.206904 1.114900 0.000000 6 H 3.354820 2.819891 2.202174 1.114420 1.803600 7 H 2.792195 2.900315 2.205150 1.113357 1.779585 8 H 2.883576 2.193438 1.116139 2.171025 2.543438 9 Cl 4.181526 2.772236 1.811082 2.712249 2.859245 10 Cl 2.712249 1.811082 2.772236 4.181526 4.978869 11 H 2.171025 1.116139 2.193438 2.883576 3.873629 12 H 1.113357 2.205150 2.900315 2.792195 3.852106 13 H 1.114900 2.206904 3.548939 4.109403 5.183697 14 H 1.114420 2.202174 2.819891 3.354820 4.246129 6 7 8 9 10 6 H 0.000000 7 H 1.801566 0.000000 8 H 3.112089 2.514557 0.000000 9 Cl 2.991230 3.720523 2.371555 0.000000 10 Cl 4.525932 4.544523 2.927956 3.323992 0.000000 11 H 2.679914 3.353880 3.113649 2.927956 2.371555 12 H 2.899838 2.298309 3.353880 4.544523 3.720523 13 H 4.246129 3.852106 3.873629 4.978869 2.859245 14 H 3.942542 2.899838 2.679914 4.525932 2.991230 11 12 13 14 11 H 0.000000 12 H 2.514557 0.000000 13 H 2.543438 1.779585 0.000000 14 H 3.112089 1.801566 1.803600 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078447 -1.529007 1.629884 2 6 0 -0.368624 -0.680806 0.381734 3 6 0 0.368624 0.680806 0.381734 4 6 0 0.078447 1.529007 1.629884 5 1 0 0.568491 2.528734 1.571540 6 1 0 -1.015992 1.689281 1.765710 7 1 0 0.471738 1.047864 2.553674 8 1 0 1.469706 0.513485 0.308346 9 17 0 -0.078447 1.660144 -1.074646 10 17 0 0.078447 -1.660144 -1.074646 11 1 0 -1.469706 -0.513485 0.308346 12 1 0 -0.471738 -1.047864 2.553674 13 1 0 -0.568491 -2.528734 1.571540 14 1 0 1.015992 -1.689281 1.765710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7716091 1.7263407 1.1171997 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 367.5475742079 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.48D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64542872 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53355-101.53354 -10.27079 -10.27059 -10.20882 Alpha occ. eigenvalues -- -10.20882 -9.45025 -9.45024 -7.21421 -7.21421 Alpha occ. eigenvalues -- -7.20440 -7.20440 -7.20421 -7.20419 -0.88815 Alpha occ. eigenvalues -- -0.83799 -0.76494 -0.72606 -0.65398 -0.58543 Alpha occ. eigenvalues -- -0.48549 -0.47566 -0.45112 -0.43699 -0.40402 Alpha occ. eigenvalues -- -0.39812 -0.37498 -0.37199 -0.37103 -0.30374 Alpha occ. eigenvalues -- -0.30370 -0.29440 -0.28849 Alpha virt. eigenvalues -- 0.00580 0.03833 0.07959 0.10285 0.12215 Alpha virt. eigenvalues -- 0.13411 0.14159 0.14752 0.16082 0.17339 Alpha virt. eigenvalues -- 0.18892 0.20952 0.22318 0.35777 0.40476 Alpha virt. eigenvalues -- 0.42231 0.43801 0.44236 0.45751 0.47218 Alpha virt. eigenvalues -- 0.50169 0.51199 0.52813 0.52879 0.57161 Alpha virt. eigenvalues -- 0.60439 0.60643 0.62469 0.62504 0.70982 Alpha virt. eigenvalues -- 0.71389 0.79135 0.82042 0.84792 0.84892 Alpha virt. eigenvalues -- 0.85343 0.86717 0.86842 0.87910 0.88519 Alpha virt. eigenvalues -- 0.90307 0.90397 0.92349 0.93185 0.97278 Alpha virt. eigenvalues -- 0.97839 0.99106 1.05429 1.06344 1.10886 Alpha virt. eigenvalues -- 1.15537 1.21033 1.28278 1.44995 1.49470 Alpha virt. eigenvalues -- 1.50391 1.64610 1.69087 1.69447 1.83182 Alpha virt. eigenvalues -- 1.88980 1.92238 1.93989 1.95752 2.04459 Alpha virt. eigenvalues -- 2.07059 2.18689 2.19515 2.25153 2.29055 Alpha virt. eigenvalues -- 2.33842 2.37693 2.56037 2.59175 2.66298 Alpha virt. eigenvalues -- 4.04253 4.19431 4.26466 4.27896 4.35028 Alpha virt. eigenvalues -- 4.48475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161408 0.327534 -0.034929 -0.004236 0.000116 -0.000933 2 C 0.327534 5.169009 0.307090 -0.034929 0.003892 -0.004278 3 C -0.034929 0.307090 5.169009 0.327534 -0.026490 -0.036419 4 C -0.004236 -0.034929 0.327534 5.161408 0.374743 0.373027 5 H 0.000116 0.003892 -0.026490 0.374743 0.530741 -0.026354 6 H -0.000933 -0.004278 -0.036419 0.373027 -0.026354 0.548431 7 H 0.002008 -0.004639 -0.025067 0.355547 -0.028860 -0.028303 8 H -0.003538 -0.043243 0.367574 -0.042583 -0.003147 0.004699 9 Cl 0.004883 -0.062432 0.251080 -0.066952 -0.001867 0.000485 10 Cl -0.066952 0.251080 -0.062432 0.004883 -0.000109 0.000001 11 H -0.042583 0.367574 -0.043243 -0.003538 -0.000122 0.004314 12 H 0.355547 -0.025067 -0.004639 0.002008 0.000051 0.000711 13 H 0.374743 -0.026490 0.003892 0.000116 -0.000002 -0.000041 14 H 0.373027 -0.036419 -0.004278 -0.000933 -0.000041 0.000122 7 8 9 10 11 12 1 C 0.002008 -0.003538 0.004883 -0.066952 -0.042583 0.355547 2 C -0.004639 -0.043243 -0.062432 0.251080 0.367574 -0.025067 3 C -0.025067 0.367574 0.251080 -0.062432 -0.043243 -0.004639 4 C 0.355547 -0.042583 -0.066952 0.004883 -0.003538 0.002008 5 H -0.028860 -0.003147 -0.001867 -0.000109 -0.000122 0.000051 6 H -0.028303 0.004699 0.000485 0.000001 0.004314 0.000711 7 H 0.564313 -0.001767 0.005126 -0.000076 0.000109 0.001020 8 H -0.001767 0.563075 -0.047388 0.001133 0.005233 0.000109 9 Cl 0.005126 -0.047388 16.980787 -0.001989 0.001133 -0.000076 10 Cl -0.000076 0.001133 -0.001989 16.980787 -0.047388 0.005126 11 H 0.000109 0.005233 0.001133 -0.047388 0.563075 -0.001767 12 H 0.001020 0.000109 -0.000076 0.005126 -0.001767 0.564313 13 H 0.000051 -0.000122 -0.000109 -0.001867 -0.003147 -0.028860 14 H 0.000711 0.004314 0.000001 0.000485 0.004699 -0.028303 13 14 1 C 0.374743 0.373027 2 C -0.026490 -0.036419 3 C 0.003892 -0.004278 4 C 0.000116 -0.000933 5 H -0.000002 -0.000041 6 H -0.000041 0.000122 7 H 0.000051 0.000711 8 H -0.000122 0.004314 9 Cl -0.000109 0.000001 10 Cl -0.001867 0.000485 11 H -0.003147 0.004699 12 H -0.028860 -0.028303 13 H 0.530741 -0.026354 14 H -0.026354 0.548431 Mulliken charges: 1 1 C -0.446095 2 C -0.188682 3 C -0.188682 4 C -0.446095 5 H 0.177448 6 H 0.164537 7 H 0.159825 8 H 0.195650 9 Cl -0.062682 10 Cl -0.062682 11 H 0.195650 12 H 0.159825 13 H 0.177448 14 H 0.164537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055714 2 C 0.006967 3 C 0.006967 4 C 0.055714 9 Cl -0.062682 10 Cl -0.062682 Electronic spatial extent (au): = 1026.7850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.4450 Tot= 3.4450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -50.0493 YY= -54.0059 ZZ= -51.0735 XY= 0.9795 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6602 YY= -2.2963 ZZ= 0.6361 XY= 0.9795 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.9788 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6584 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5806 XYZ= 1.5232 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.5598 YYYY= -739.2524 ZZZZ= -499.0194 XXXY= -5.1184 XXXZ= 0.0000 YYYX= -1.0385 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -138.9917 XXZZ= -101.0524 YYZZ= -198.7468 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.4089 N-N= 3.675475742079D+02 E-N=-3.285560839794D+03 KE= 1.073003723577D+03 Symmetry A KE= 5.373246811282D+02 Symmetry B KE= 5.356790424491D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001444125 -0.000720178 -0.013901507 2 6 -0.002378076 -0.015838114 -0.003234537 3 6 0.008806146 0.007255613 -0.011694922 4 6 0.007041417 -0.010609377 -0.005806515 5 1 -0.013806745 0.001936464 -0.002986536 6 1 0.005177664 0.010542343 -0.001119875 7 1 -0.004626028 0.000866607 0.010342289 8 1 -0.009097024 -0.010386778 0.003576340 9 17 -0.001553364 0.000299469 0.004274763 10 17 -0.001352771 0.003580686 0.002474857 11 1 0.008232335 0.011541275 -0.001568066 12 1 -0.002663694 0.008866337 0.006588391 13 1 0.011493904 0.001151550 0.008358207 14 1 -0.006717889 -0.008485897 0.004697111 ------------------------------------------------------------------- Cartesian Forces: Max 0.015838114 RMS 0.007427875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013903634 RMS 0.005028344 Search for a local minimum. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00280 0.00280 0.04084 0.04084 Eigenvalues --- 0.04891 0.04891 0.05331 0.05331 0.05397 Eigenvalues --- 0.05397 0.09463 0.09463 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17003 Eigenvalues --- 0.17003 0.23255 0.23255 0.25263 0.25263 Eigenvalues --- 0.27788 0.28811 0.28811 0.31959 0.31959 Eigenvalues --- 0.32087 0.32087 0.32136 0.32136 0.32247 Eigenvalues --- 0.32247 RFO step: Lambda=-5.74929769D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03229026 RMS(Int)= 0.00031753 Iteration 2 RMS(Cart)= 0.00032846 RMS(Int)= 0.00009656 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00009656 ClnCor: largest displacement from symmetrization is 6.21D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90399 -0.00574 0.00000 -0.01955 -0.01955 2.88444 R2 2.10394 -0.01095 0.00000 -0.03336 -0.03336 2.07058 R3 2.10686 -0.01368 0.00000 -0.04187 -0.04187 2.06498 R4 2.10595 -0.01177 0.00000 -0.03598 -0.03598 2.06997 R5 2.92604 -0.00875 0.00000 -0.03084 -0.03084 2.89520 R6 3.42245 0.00432 0.00000 0.01670 0.01670 3.43915 R7 2.10920 -0.01390 0.00000 -0.04274 -0.04274 2.06646 R8 2.90399 -0.00574 0.00000 -0.01955 -0.01955 2.88444 R9 2.10920 -0.01390 0.00000 -0.04274 -0.04274 2.06646 R10 3.42245 0.00432 0.00000 0.01670 0.01670 3.43915 R11 2.10686 -0.01368 0.00000 -0.04187 -0.04187 2.06498 R12 2.10595 -0.01177 0.00000 -0.03598 -0.03598 2.06997 R13 2.10394 -0.01095 0.00000 -0.03336 -0.03336 2.07058 A1 1.94839 -0.00275 0.00000 -0.01329 -0.01334 1.93506 A2 1.94920 -0.00450 0.00000 -0.02847 -0.02861 1.92059 A3 1.94316 0.00060 0.00000 0.00162 0.00156 1.94472 A4 1.85008 0.00427 0.00000 0.02950 0.02939 1.87946 A5 1.88382 0.00144 0.00000 0.01114 0.01116 1.89498 A6 1.88502 0.00138 0.00000 0.00227 0.00213 1.88715 A7 1.97737 -0.00207 0.00000 -0.00898 -0.00892 1.96845 A8 1.88395 0.00207 0.00000 0.01161 0.01148 1.89543 A9 1.89909 0.00266 0.00000 0.02557 0.02548 1.92457 A10 1.93690 -0.00093 0.00000 -0.01073 -0.01072 1.92618 A11 1.91547 -0.00116 0.00000 -0.01539 -0.01534 1.90013 A12 1.84597 -0.00034 0.00000 -0.00045 -0.00083 1.84514 A13 1.97737 -0.00207 0.00000 -0.00898 -0.00892 1.96845 A14 1.91547 -0.00116 0.00000 -0.01539 -0.01534 1.90013 A15 1.93690 -0.00093 0.00000 -0.01073 -0.01072 1.92618 A16 1.89909 0.00266 0.00000 0.02557 0.02548 1.92457 A17 1.88395 0.00207 0.00000 0.01161 0.01148 1.89543 A18 1.84597 -0.00034 0.00000 -0.00045 -0.00083 1.84514 A19 1.94920 -0.00450 0.00000 -0.02847 -0.02861 1.92059 A20 1.94316 0.00060 0.00000 0.00162 0.00156 1.94472 A21 1.94839 -0.00275 0.00000 -0.01329 -0.01334 1.93506 A22 1.88502 0.00138 0.00000 0.00227 0.00213 1.88715 A23 1.85008 0.00427 0.00000 0.02950 0.02939 1.87946 A24 1.88382 0.00144 0.00000 0.01114 0.01116 1.89498 D1 1.13858 -0.00006 0.00000 -0.00304 -0.00309 1.13549 D2 -2.99252 -0.00113 0.00000 -0.01433 -0.01446 -3.00699 D3 -0.99707 0.00090 0.00000 0.00420 0.00427 -0.99280 D4 -3.07678 0.00051 0.00000 0.00645 0.00644 -3.07034 D5 -0.92470 -0.00056 0.00000 -0.00484 -0.00494 -0.92964 D6 1.07076 0.00147 0.00000 0.01369 0.01379 1.08455 D7 -0.96806 -0.00042 0.00000 -0.00923 -0.00920 -0.97725 D8 1.18402 -0.00149 0.00000 -0.02052 -0.02057 1.16345 D9 -3.10370 0.00054 0.00000 -0.00199 -0.00184 -3.10554 D10 -0.97160 -0.00020 0.00000 0.01659 0.01660 -0.95500 D11 1.15491 0.00095 0.00000 0.03212 0.03211 1.18702 D12 -3.09427 -0.00073 0.00000 0.01585 0.01587 -3.07840 D13 -3.09427 -0.00073 0.00000 0.01585 0.01587 -3.07840 D14 -0.96776 0.00042 0.00000 0.03138 0.03137 -0.93638 D15 1.06625 -0.00125 0.00000 0.01511 0.01514 1.08139 D16 1.15491 0.00095 0.00000 0.03212 0.03211 1.18702 D17 -3.00176 0.00210 0.00000 0.04765 0.04761 -2.95415 D18 -0.96776 0.00042 0.00000 0.03138 0.03137 -0.93638 D19 -3.07678 0.00051 0.00000 0.00645 0.00644 -3.07034 D20 -0.96806 -0.00042 0.00000 -0.00923 -0.00920 -0.97725 D21 1.13858 -0.00006 0.00000 -0.00304 -0.00309 1.13549 D22 1.07076 0.00147 0.00000 0.01369 0.01379 1.08455 D23 -3.10370 0.00054 0.00000 -0.00199 -0.00184 -3.10554 D24 -0.99707 0.00090 0.00000 0.00420 0.00427 -0.99280 D25 -0.92470 -0.00056 0.00000 -0.00484 -0.00494 -0.92964 D26 1.18402 -0.00149 0.00000 -0.02052 -0.02057 1.16345 D27 -2.99252 -0.00113 0.00000 -0.01433 -0.01446 -3.00699 Item Value Threshold Converged? Maximum Force 0.013904 0.000450 NO RMS Force 0.005028 0.000300 NO Maximum Displacement 0.083157 0.001800 NO RMS Displacement 0.032241 0.001200 NO Predicted change in Energy=-2.962331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024549 -0.016858 0.005247 2 6 0 0.011123 -0.005051 1.531523 3 6 0 1.418373 -0.004730 2.137247 4 6 0 2.279129 -1.160096 1.633199 5 1 0 3.244191 -1.159485 2.145783 6 1 0 1.797352 -2.126903 1.814946 7 1 0 2.472663 -1.063023 0.559100 8 1 0 1.899354 0.951579 1.913813 9 17 0 1.326493 -0.098207 3.952442 10 17 0 -0.920114 1.454450 2.092560 11 1 0 -0.537588 -0.870930 1.912263 12 1 0 0.456822 -0.949483 -0.374117 13 1 0 -0.995853 0.056418 -0.378808 14 1 0 0.600971 0.823582 -0.396317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526381 0.000000 3 C 2.547218 1.532075 0.000000 4 C 3.006719 2.547218 1.526381 0.000000 5 H 4.031574 3.487515 2.160358 1.092743 0.000000 6 H 3.296988 2.788045 2.179707 1.095379 1.771636 7 H 2.719279 2.850278 2.173030 1.095704 1.766953 8 H 2.845241 2.150977 1.093524 2.163827 2.513759 9 Cl 4.157166 2.756760 1.819920 2.722868 2.840403 10 Cl 2.722868 1.819920 2.756760 4.157166 4.917004 11 H 2.163827 1.093524 2.150977 2.845241 3.799954 12 H 1.095704 2.173030 2.850278 2.719279 3.763432 13 H 1.092743 2.160358 3.487515 4.031574 5.082318 14 H 1.095379 2.179707 2.788045 3.296988 4.169106 6 7 8 9 10 6 H 0.000000 7 H 1.779054 0.000000 8 H 3.081758 2.494505 0.000000 9 Cl 2.984326 3.709359 2.363520 0.000000 10 Cl 4.504196 4.494453 2.869535 3.304111 0.000000 11 H 2.653090 3.305989 3.043063 2.869535 2.363520 12 H 2.824063 2.224275 3.305989 4.494453 3.709359 13 H 4.169106 3.763432 3.799954 4.917004 2.840403 14 H 3.876387 2.824063 2.653090 4.504196 2.984326 11 12 13 14 11 H 0.000000 12 H 2.494505 0.000000 13 H 2.513759 1.766953 0.000000 14 H 3.081758 1.779054 1.771636 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091084 -1.500598 1.636684 2 6 0 -0.370834 -0.670295 0.386813 3 6 0 0.370834 0.670295 0.386813 4 6 0 0.091084 1.500598 1.636684 5 1 0 0.582129 2.473583 1.557561 6 1 0 -0.982512 1.670708 1.772004 7 1 0 0.481069 1.002707 2.531437 8 1 0 1.443492 0.481030 0.289976 9 17 0 -0.091084 1.649543 -1.075998 10 17 0 0.091084 -1.649543 -1.075998 11 1 0 -1.443492 -0.481030 0.289976 12 1 0 -0.481069 -1.002707 2.531437 13 1 0 -0.582129 -2.473583 1.557561 14 1 0 0.982512 -1.670708 1.772004 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7629925 1.7611900 1.1303061 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 369.6251543363 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.27D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/385182/Gau-23522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000258 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64835385 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000831002 -0.000323358 -0.002468749 2 6 0.001036325 -0.003657357 -0.000592991 3 6 0.000748403 0.001274459 -0.003552114 4 6 0.002135784 -0.001418734 -0.000561662 5 1 -0.000036095 -0.000035245 0.000554483 6 1 -0.000236721 0.000280913 0.000262982 7 1 -0.000387320 0.000461528 0.000684995 8 1 0.000160194 0.000004033 0.001328057 9 17 0.000347863 -0.000294157 0.002302780 10 17 -0.001474872 0.001798894 0.000314746 11 1 -0.000876767 0.000952707 0.000336215 12 1 -0.000247268 0.000385748 0.000788860 13 1 -0.000276213 0.000452226 0.000170864 14 1 -0.000062311 0.000118343 0.000431533 ------------------------------------------------------------------- Cartesian Forces: Max 0.003657357 RMS 0.001201939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002920515 RMS 0.000811520 Search for a local minimum. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-03 DEPred=-2.96D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 5.0454D-01 5.1932D-01 Trust test= 9.87D-01 RLast= 1.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00280 0.00281 0.04074 0.04119 Eigenvalues --- 0.04936 0.04945 0.05417 0.05417 0.05581 Eigenvalues --- 0.05593 0.09390 0.09619 0.15500 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16071 0.16889 Eigenvalues --- 0.16951 0.23157 0.23222 0.24480 0.25263 Eigenvalues --- 0.27999 0.28811 0.29033 0.31959 0.31962 Eigenvalues --- 0.32069 0.32087 0.32136 0.32150 0.32247 Eigenvalues --- 0.34192 RFO step: Lambda=-3.69533331D-04 EMin= 2.30056787D-03 Quartic linear search produced a step of 0.00135. Iteration 1 RMS(Cart)= 0.04100591 RMS(Int)= 0.00074752 Iteration 2 RMS(Cart)= 0.00081074 RMS(Int)= 0.00003123 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003123 ClnCor: largest displacement from symmetrization is 1.48D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88444 0.00106 -0.00003 0.00264 0.00261 2.88705 R2 2.07058 -0.00070 -0.00005 -0.00391 -0.00395 2.06663 R3 2.06498 0.00023 -0.00006 -0.00148 -0.00154 2.06345 R4 2.06997 -0.00010 -0.00005 -0.00221 -0.00226 2.06771 R5 2.89520 0.00292 -0.00004 0.00888 0.00884 2.90404 R6 3.43915 0.00229 0.00002 0.00994 0.00996 3.44911 R7 2.06646 -0.00020 -0.00006 -0.00285 -0.00291 2.06355 R8 2.88444 0.00106 -0.00003 0.00264 0.00261 2.88705 R9 2.06646 -0.00020 -0.00006 -0.00285 -0.00291 2.06355 R10 3.43915 0.00229 0.00002 0.00994 0.00996 3.44911 R11 2.06498 0.00023 -0.00006 -0.00148 -0.00154 2.06345 R12 2.06997 -0.00010 -0.00005 -0.00221 -0.00226 2.06771 R13 2.07058 -0.00070 -0.00005 -0.00391 -0.00395 2.06663 A1 1.93506 -0.00062 -0.00002 -0.00399 -0.00401 1.93104 A2 1.92059 -0.00018 -0.00004 -0.00267 -0.00271 1.91788 A3 1.94472 -0.00046 0.00000 -0.00335 -0.00336 1.94136 A4 1.87946 0.00053 0.00004 0.00601 0.00605 1.88551 A5 1.89498 0.00059 0.00002 0.00428 0.00429 1.89926 A6 1.88715 0.00021 0.00000 0.00022 0.00021 1.88736 A7 1.96845 0.00202 -0.00001 0.01060 0.01054 1.97899 A8 1.89543 -0.00120 0.00002 -0.00817 -0.00814 1.88729 A9 1.92457 -0.00045 0.00003 0.00357 0.00349 1.92806 A10 1.92618 -0.00030 -0.00001 -0.00317 -0.00315 1.92303 A11 1.90013 -0.00015 -0.00002 0.00619 0.00608 1.90621 A12 1.84514 -0.00007 0.00000 -0.01042 -0.01041 1.83473 A13 1.96845 0.00202 -0.00001 0.01060 0.01054 1.97899 A14 1.90013 -0.00015 -0.00002 0.00619 0.00608 1.90621 A15 1.92618 -0.00030 -0.00001 -0.00317 -0.00315 1.92303 A16 1.92457 -0.00045 0.00003 0.00357 0.00349 1.92806 A17 1.89543 -0.00120 0.00002 -0.00817 -0.00814 1.88729 A18 1.84514 -0.00007 0.00000 -0.01042 -0.01041 1.83473 A19 1.92059 -0.00018 -0.00004 -0.00267 -0.00271 1.91788 A20 1.94472 -0.00046 0.00000 -0.00335 -0.00336 1.94136 A21 1.93506 -0.00062 -0.00002 -0.00399 -0.00401 1.93104 A22 1.88715 0.00021 0.00000 0.00022 0.00021 1.88736 A23 1.87946 0.00053 0.00004 0.00601 0.00605 1.88551 A24 1.89498 0.00059 0.00002 0.00428 0.00429 1.89926 D1 1.13549 0.00029 0.00000 0.03093 0.03095 1.16644 D2 -3.00699 0.00040 -0.00002 0.02814 0.02812 -2.97887 D3 -0.99280 -0.00060 0.00001 0.01297 0.01297 -0.97983 D4 -3.07034 0.00044 0.00001 0.03418 0.03421 -3.03614 D5 -0.92964 0.00056 -0.00001 0.03139 0.03137 -0.89827 D6 1.08455 -0.00045 0.00002 0.01622 0.01622 1.10078 D7 -0.97725 0.00028 -0.00001 0.03052 0.03053 -0.94672 D8 1.16345 0.00040 -0.00003 0.02773 0.02770 1.19115 D9 -3.10554 -0.00061 0.00000 0.01256 0.01255 -3.09299 D10 -0.95500 -0.00055 0.00002 0.04091 0.04089 -0.91411 D11 1.18702 0.00013 0.00004 0.05709 0.05714 1.24416 D12 -3.07840 -0.00019 0.00002 0.04635 0.04635 -3.03205 D13 -3.07840 -0.00019 0.00002 0.04635 0.04635 -3.03205 D14 -0.93638 0.00049 0.00004 0.06254 0.06260 -0.87378 D15 1.08139 0.00016 0.00002 0.05180 0.05181 1.13320 D16 1.18702 0.00013 0.00004 0.05709 0.05714 1.24416 D17 -2.95415 0.00082 0.00006 0.07328 0.07340 -2.88075 D18 -0.93638 0.00049 0.00004 0.06254 0.06260 -0.87378 D19 -3.07034 0.00044 0.00001 0.03418 0.03421 -3.03614 D20 -0.97725 0.00028 -0.00001 0.03052 0.03053 -0.94672 D21 1.13549 0.00029 0.00000 0.03093 0.03095 1.16644 D22 1.08455 -0.00045 0.00002 0.01622 0.01622 1.10078 D23 -3.10554 -0.00061 0.00000 0.01256 0.01255 -3.09299 D24 -0.99280 -0.00060 0.00001 0.01297 0.01297 -0.97983 D25 -0.92964 0.00056 -0.00001 0.03139 0.03137 -0.89827 D26 1.16345 0.00040 -0.00003 0.02773 0.02770 1.19115 D27 -3.00699 0.00040 -0.00002 0.02814 0.02812 -2.97887 Item Value Threshold Converged? Maximum Force 0.002921 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.110737 0.001800 NO RMS Displacement 0.040979 0.001200 NO Predicted change in Energy=-1.933995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009880 -0.038951 0.002468 2 6 0 0.009343 -0.001193 1.529765 3 6 0 1.419456 -0.007658 2.140623 4 6 0 2.299003 -1.144953 1.623887 5 1 0 3.244419 -1.160876 2.170007 6 1 0 1.811576 -2.115300 1.758355 7 1 0 2.523458 -1.006975 0.562488 8 1 0 1.895622 0.957522 1.955893 9 17 0 1.317968 -0.148565 3.957536 10 17 0 -0.900122 1.489500 2.060834 11 1 0 -0.560614 -0.841146 1.932329 12 1 0 0.398223 -0.995111 -0.359379 13 1 0 -1.009332 0.075501 -0.372256 14 1 0 0.618585 0.769471 -0.413671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527763 0.000000 3 C 2.561170 1.536752 0.000000 4 C 3.015348 2.561170 1.527763 0.000000 5 H 4.052059 3.495782 2.158997 1.091930 0.000000 6 H 3.261973 2.787425 2.177623 1.094184 1.770148 7 H 2.751139 2.875412 2.169784 1.093611 1.768499 8 H 2.892205 2.158418 1.091985 2.166413 2.520458 9 Cl 4.167214 2.761936 1.825193 2.720503 2.816247 10 Cl 2.720503 1.825193 2.761936 4.167214 4.920735 11 H 2.166413 1.091985 2.158418 2.892205 3.825833 12 H 1.093611 2.169784 2.875412 2.751139 3.811313 13 H 1.091930 2.158997 3.495782 4.052059 5.107459 14 H 1.094184 2.177623 2.787425 3.261973 4.158922 6 7 8 9 10 6 H 0.000000 7 H 1.779117 0.000000 8 H 3.080311 2.488976 0.000000 9 Cl 2.991336 3.703569 2.358747 0.000000 10 Cl 4.520993 4.494255 2.847842 3.346738 0.000000 11 H 2.698337 3.378678 3.044480 2.847842 2.358747 12 H 2.781580 2.316593 3.378678 4.494255 3.703569 13 H 4.158922 3.811313 3.825833 4.920735 2.816247 14 H 3.803002 2.781580 2.698337 4.520993 2.991336 11 12 13 14 11 H 0.000000 12 H 2.488976 0.000000 13 H 2.520458 1.768499 0.000000 14 H 3.080311 1.779117 1.770148 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125848 -1.502413 1.635201 2 6 0 -0.372764 -0.671900 0.376892 3 6 0 0.372764 0.671900 0.376892 4 6 0 0.125848 1.502413 1.635201 5 1 0 0.592099 2.484140 1.529690 6 1 0 -0.944320 1.650444 1.808599 7 1 0 0.560879 1.013443 2.511354 8 1 0 1.441145 0.490219 0.242793 9 17 0 -0.125848 1.668630 -1.068529 10 17 0 0.125848 -1.668630 -1.068529 11 1 0 -1.441145 -0.490219 0.242793 12 1 0 -0.560879 -1.013443 2.511354 13 1 0 -0.592099 -2.484140 1.529690 14 1 0 0.944320 -1.650444 1.808599 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7749845 1.7285668 1.1225235 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 368.6274617997 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.27D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/385182/Gau-23522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003250 Ang= -0.37 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64849664 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017163 0.000135656 0.000205327 2 6 0.001418071 -0.001111315 -0.000262829 3 6 -0.000558991 -0.000035695 -0.001732421 4 6 -0.000173908 0.000073624 0.000158719 5 1 0.000501161 0.000068657 0.000264799 6 1 -0.000280462 -0.000573265 0.000112151 7 1 -0.000185405 0.000164845 -0.000969626 8 1 0.000182811 0.000467188 0.000017029 9 17 -0.000717396 0.000181741 0.001419278 10 17 -0.000323685 0.001208268 0.000998675 11 1 -0.000300341 -0.000310267 0.000255938 12 1 0.000637045 -0.000767857 -0.000079327 13 1 -0.000551428 -0.000001542 -0.000148051 14 1 0.000335364 0.000499962 -0.000239663 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732421 RMS 0.000614797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437383 RMS 0.000488208 Search for a local minimum. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-04 DEPred=-1.93D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1491D-01 Trust test= 7.38D-01 RLast= 2.05D-01 DXMaxT set to 6.15D-01 ITU= 1 1 0 Eigenvalues --- 0.00234 0.00280 0.00356 0.03640 0.04013 Eigenvalues --- 0.04901 0.04935 0.05456 0.05486 0.05592 Eigenvalues --- 0.05625 0.09554 0.09913 0.14152 0.16000 Eigenvalues --- 0.16000 0.16000 0.16014 0.16071 0.16967 Eigenvalues --- 0.17726 0.21557 0.23186 0.24554 0.25263 Eigenvalues --- 0.28766 0.28811 0.31061 0.31959 0.31975 Eigenvalues --- 0.32087 0.32134 0.32136 0.32247 0.33299 Eigenvalues --- 0.35627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.06794915D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82316 0.17684 Iteration 1 RMS(Cart)= 0.01169083 RMS(Int)= 0.00009551 Iteration 2 RMS(Cart)= 0.00009971 RMS(Int)= 0.00000509 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000509 ClnCor: largest displacement from symmetrization is 5.81D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88705 0.00026 -0.00046 0.00165 0.00118 2.88824 R2 2.06663 0.00093 0.00070 0.00076 0.00146 2.06808 R3 2.06345 0.00057 0.00027 0.00072 0.00099 2.06444 R4 2.06771 0.00064 0.00040 0.00066 0.00106 2.06877 R5 2.90404 -0.00141 -0.00156 -0.00099 -0.00255 2.90149 R6 3.44911 0.00144 -0.00176 0.00845 0.00669 3.45581 R7 2.06355 0.00049 0.00051 0.00002 0.00053 2.06408 R8 2.88705 0.00026 -0.00046 0.00165 0.00118 2.88824 R9 2.06355 0.00049 0.00051 0.00002 0.00053 2.06408 R10 3.44911 0.00144 -0.00176 0.00845 0.00669 3.45581 R11 2.06345 0.00057 0.00027 0.00072 0.00099 2.06444 R12 2.06771 0.00064 0.00040 0.00066 0.00106 2.06877 R13 2.06663 0.00093 0.00070 0.00076 0.00146 2.06808 A1 1.93104 -0.00036 0.00071 -0.00369 -0.00298 1.92807 A2 1.91788 0.00002 0.00048 -0.00056 -0.00008 1.91779 A3 1.94136 0.00004 0.00059 -0.00122 -0.00062 1.94074 A4 1.88551 0.00022 -0.00107 0.00382 0.00275 1.88826 A5 1.89926 0.00007 -0.00076 0.00115 0.00039 1.89965 A6 1.88736 0.00003 -0.00004 0.00076 0.00072 1.88808 A7 1.97899 -0.00053 -0.00186 0.00186 0.00001 1.97900 A8 1.88729 0.00095 0.00144 0.00146 0.00289 1.89018 A9 1.92806 0.00012 -0.00062 0.00285 0.00225 1.93031 A10 1.92303 -0.00063 0.00056 -0.00497 -0.00442 1.91862 A11 1.90621 0.00022 -0.00108 0.00209 0.00102 1.90723 A12 1.83473 -0.00010 0.00184 -0.00380 -0.00196 1.83277 A13 1.97899 -0.00053 -0.00186 0.00186 0.00001 1.97900 A14 1.90621 0.00022 -0.00108 0.00209 0.00102 1.90723 A15 1.92303 -0.00063 0.00056 -0.00497 -0.00442 1.91862 A16 1.92806 0.00012 -0.00062 0.00285 0.00225 1.93031 A17 1.88729 0.00095 0.00144 0.00146 0.00289 1.89018 A18 1.83473 -0.00010 0.00184 -0.00380 -0.00196 1.83277 A19 1.91788 0.00002 0.00048 -0.00056 -0.00008 1.91779 A20 1.94136 0.00004 0.00059 -0.00122 -0.00062 1.94074 A21 1.93104 -0.00036 0.00071 -0.00369 -0.00298 1.92807 A22 1.88736 0.00003 -0.00004 0.00076 0.00072 1.88808 A23 1.88551 0.00022 -0.00107 0.00382 0.00275 1.88826 A24 1.89926 0.00007 -0.00076 0.00115 0.00039 1.89965 D1 1.16644 0.00000 -0.00547 -0.01349 -0.01897 1.14748 D2 -2.97887 -0.00046 -0.00497 -0.01754 -0.02251 -3.00138 D3 -0.97983 0.00001 -0.00229 -0.01974 -0.02203 -1.00186 D4 -3.03614 0.00006 -0.00605 -0.01143 -0.01748 -3.05362 D5 -0.89827 -0.00041 -0.00555 -0.01547 -0.02102 -0.91929 D6 1.10078 0.00006 -0.00287 -0.01767 -0.02054 1.08024 D7 -0.94672 0.00014 -0.00540 -0.01162 -0.01703 -0.96375 D8 1.19115 -0.00033 -0.00490 -0.01567 -0.02057 1.17058 D9 -3.09299 0.00014 -0.00222 -0.01787 -0.02008 -3.11308 D10 -0.91411 0.00026 -0.00723 0.00279 -0.00444 -0.91855 D11 1.24416 0.00020 -0.01011 0.00937 -0.00073 1.24343 D12 -3.03205 -0.00014 -0.00820 0.00324 -0.00496 -3.03701 D13 -3.03205 -0.00014 -0.00820 0.00324 -0.00496 -3.03701 D14 -0.87378 -0.00019 -0.01107 0.00982 -0.00125 -0.87503 D15 1.13320 -0.00054 -0.00916 0.00369 -0.00548 1.12772 D16 1.24416 0.00020 -0.01011 0.00937 -0.00073 1.24343 D17 -2.88075 0.00015 -0.01298 0.01596 0.00297 -2.87778 D18 -0.87378 -0.00019 -0.01107 0.00982 -0.00125 -0.87503 D19 -3.03614 0.00006 -0.00605 -0.01143 -0.01748 -3.05362 D20 -0.94672 0.00014 -0.00540 -0.01162 -0.01703 -0.96375 D21 1.16644 0.00000 -0.00547 -0.01349 -0.01897 1.14748 D22 1.10078 0.00006 -0.00287 -0.01767 -0.02054 1.08024 D23 -3.09299 0.00014 -0.00222 -0.01787 -0.02008 -3.11308 D24 -0.97983 0.00001 -0.00229 -0.01974 -0.02203 -1.00186 D25 -0.89827 -0.00041 -0.00555 -0.01547 -0.02102 -0.91929 D26 1.19115 -0.00033 -0.00490 -0.01567 -0.02057 1.17058 D27 -2.97887 -0.00046 -0.00497 -0.01754 -0.02251 -3.00138 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.039827 0.001800 NO RMS Displacement 0.011698 0.001200 NO Predicted change in Energy=-4.229854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012060 -0.035701 -0.000007 2 6 0 0.010842 -0.001544 1.528000 3 6 0 1.419441 -0.009288 2.138943 4 6 0 2.297702 -1.149376 1.624324 5 1 0 3.250395 -1.154839 2.158931 6 1 0 1.815224 -2.120253 1.776249 7 1 0 2.505340 -1.020962 0.557522 8 1 0 1.896901 0.956016 1.956550 9 17 0 1.308658 -0.146486 3.959155 10 17 0 -0.894688 1.492595 2.068218 11 1 0 -0.561462 -0.840216 1.930671 12 1 0 0.419298 -0.985073 -0.361281 13 1 0 -1.009525 0.061745 -0.374609 14 1 0 0.607282 0.784645 -0.413785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528390 0.000000 3 C 2.560571 1.535403 0.000000 4 C 3.017098 2.560571 1.528390 0.000000 5 H 4.049728 3.496122 2.159879 1.092456 0.000000 6 H 3.279000 2.793984 2.178156 1.094746 1.771493 7 H 2.738252 2.864186 2.168767 1.094381 1.771311 8 H 2.892100 2.158193 1.092266 2.168799 2.515673 9 Cl 4.167541 2.759682 1.828734 2.726799 2.833359 10 Cl 2.726799 1.828734 2.759682 4.167541 4.919232 11 H 2.168799 1.092266 2.158193 2.892100 3.831624 12 H 1.094381 2.168767 2.864186 2.738252 3.794127 13 H 1.092456 2.159879 3.496122 4.049728 5.103511 14 H 1.094746 2.178156 2.793984 3.279000 4.167315 6 7 8 9 10 6 H 0.000000 7 H 1.780449 0.000000 8 H 3.082630 2.497182 0.000000 9 Cl 2.986209 3.710507 2.360501 0.000000 10 Cl 4.525652 4.490028 2.844882 3.334210 0.000000 11 H 2.703881 3.365038 3.044777 2.844882 2.360501 12 H 2.793971 2.279705 3.365038 4.490028 3.710507 13 H 4.167315 3.794127 3.831624 4.919232 2.833359 14 H 3.833249 2.793971 2.703881 4.525652 2.986209 11 12 13 14 11 H 0.000000 12 H 2.497182 0.000000 13 H 2.515673 1.771311 0.000000 14 H 3.082630 1.780449 1.771493 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125675 -1.503305 1.638631 2 6 0 -0.373636 -0.670643 0.381188 3 6 0 0.373636 0.670643 0.381188 4 6 0 0.125675 1.503305 1.638631 5 1 0 0.609180 2.477974 1.540132 6 1 0 -0.944587 1.667695 1.799828 7 1 0 0.542671 1.002383 2.517757 8 1 0 1.441986 0.488203 0.245585 9 17 0 -0.125675 1.662361 -1.071895 10 17 0 0.125675 -1.662361 -1.071895 11 1 0 -1.441986 -0.488203 0.245585 12 1 0 -0.542671 -1.002383 2.517757 13 1 0 -0.609180 -2.477974 1.540132 14 1 0 0.944587 -1.667695 1.799828 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7608440 1.7369640 1.1238184 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 368.5768596414 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.28D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/385182/Gau-23522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000310 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64853925 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000129481 0.000229076 0.000669349 2 6 0.000746502 -0.000150587 -0.000145875 3 6 -0.000431867 -0.000269501 -0.000584877 4 6 -0.000357240 0.000420775 0.000461082 5 1 0.000233403 -0.000000844 0.000020939 6 1 -0.000113077 -0.000204329 -0.000024035 7 1 0.000155086 -0.000006369 -0.000286835 8 1 0.000184054 0.000150499 -0.000088339 9 17 0.000005233 -0.000085924 0.000359910 10 17 -0.000180350 0.000319732 0.000046805 11 1 -0.000138001 -0.000211988 -0.000018621 12 1 0.000047871 -0.000264612 -0.000184542 13 1 -0.000187934 -0.000059864 -0.000126543 14 1 0.000165801 0.000133934 -0.000098418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746502 RMS 0.000270464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363256 RMS 0.000137218 Search for a local minimum. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.26D-05 DEPred=-4.23D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 1.0342D+00 2.6161D-01 Trust test= 1.01D+00 RLast= 8.72D-02 DXMaxT set to 6.15D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00239 0.00280 0.00369 0.03603 0.04002 Eigenvalues --- 0.04942 0.04948 0.05475 0.05497 0.05633 Eigenvalues --- 0.05647 0.09567 0.10155 0.14335 0.16000 Eigenvalues --- 0.16000 0.16000 0.16029 0.16060 0.16960 Eigenvalues --- 0.17501 0.20304 0.23175 0.25263 0.25277 Eigenvalues --- 0.28811 0.29730 0.30564 0.31959 0.31980 Eigenvalues --- 0.32087 0.32134 0.32136 0.32247 0.32687 Eigenvalues --- 0.33322 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.41777210D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02408 -0.02023 -0.00385 Iteration 1 RMS(Cart)= 0.00114153 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.68D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88824 -0.00026 0.00004 -0.00093 -0.00090 2.88734 R2 2.06808 0.00031 0.00002 0.00094 0.00096 2.06904 R3 2.06444 0.00022 0.00002 0.00061 0.00063 2.06507 R4 2.06877 0.00022 0.00002 0.00065 0.00067 2.06944 R5 2.90149 -0.00035 -0.00003 -0.00141 -0.00144 2.90006 R6 3.45581 0.00036 0.00020 0.00172 0.00192 3.45773 R7 2.06408 0.00023 0.00000 0.00064 0.00064 2.06473 R8 2.88824 -0.00026 0.00004 -0.00093 -0.00090 2.88734 R9 2.06408 0.00023 0.00000 0.00064 0.00064 2.06473 R10 3.45581 0.00036 0.00020 0.00172 0.00192 3.45773 R11 2.06444 0.00022 0.00002 0.00061 0.00063 2.06507 R12 2.06877 0.00022 0.00002 0.00065 0.00067 2.06944 R13 2.06808 0.00031 0.00002 0.00094 0.00096 2.06904 A1 1.92807 0.00009 -0.00009 0.00029 0.00020 1.92827 A2 1.91779 0.00006 -0.00001 0.00028 0.00026 1.91806 A3 1.94074 0.00001 -0.00003 0.00020 0.00017 1.94091 A4 1.88826 -0.00011 0.00009 -0.00088 -0.00079 1.88747 A5 1.89965 -0.00005 0.00003 -0.00026 -0.00024 1.89941 A6 1.88808 0.00000 0.00002 0.00035 0.00036 1.88845 A7 1.97900 0.00016 0.00004 0.00058 0.00062 1.97962 A8 1.89018 -0.00011 0.00004 -0.00066 -0.00062 1.88956 A9 1.93031 -0.00011 0.00007 -0.00068 -0.00061 1.92970 A10 1.91862 -0.00001 -0.00012 -0.00017 -0.00028 1.91834 A11 1.90723 0.00001 0.00005 0.00055 0.00060 1.90783 A12 1.83277 0.00005 -0.00009 0.00034 0.00026 1.83303 A13 1.97900 0.00016 0.00004 0.00058 0.00062 1.97962 A14 1.90723 0.00001 0.00005 0.00055 0.00060 1.90783 A15 1.91862 -0.00001 -0.00012 -0.00017 -0.00028 1.91834 A16 1.93031 -0.00011 0.00007 -0.00068 -0.00061 1.92970 A17 1.89018 -0.00011 0.00004 -0.00066 -0.00062 1.88956 A18 1.83277 0.00005 -0.00009 0.00034 0.00026 1.83303 A19 1.91779 0.00006 -0.00001 0.00028 0.00026 1.91806 A20 1.94074 0.00001 -0.00003 0.00020 0.00017 1.94091 A21 1.92807 0.00009 -0.00009 0.00029 0.00020 1.92827 A22 1.88808 0.00000 0.00002 0.00035 0.00036 1.88845 A23 1.88826 -0.00011 0.00009 -0.00088 -0.00079 1.88747 A24 1.89965 -0.00005 0.00003 -0.00026 -0.00024 1.89941 D1 1.14748 0.00004 -0.00034 0.00221 0.00187 1.14935 D2 -3.00138 0.00004 -0.00043 0.00191 0.00147 -2.99991 D3 -1.00186 -0.00001 -0.00048 0.00158 0.00110 -1.00075 D4 -3.05362 -0.00001 -0.00029 0.00148 0.00119 -3.05243 D5 -0.91929 0.00000 -0.00039 0.00118 0.00079 -0.91850 D6 1.08024 -0.00006 -0.00043 0.00085 0.00042 1.08066 D7 -0.96375 0.00003 -0.00029 0.00221 0.00192 -0.96183 D8 1.17058 0.00004 -0.00039 0.00191 0.00152 1.17211 D9 -3.11308 -0.00001 -0.00044 0.00159 0.00115 -3.11193 D10 -0.91855 -0.00002 0.00005 -0.00150 -0.00145 -0.92000 D11 1.24343 -0.00004 0.00020 -0.00156 -0.00135 1.24207 D12 -3.03701 0.00002 0.00006 -0.00093 -0.00087 -3.03787 D13 -3.03701 0.00002 0.00006 -0.00093 -0.00087 -3.03787 D14 -0.87503 0.00000 0.00021 -0.00098 -0.00077 -0.87580 D15 1.12772 0.00007 0.00007 -0.00036 -0.00029 1.12744 D16 1.24343 -0.00004 0.00020 -0.00156 -0.00135 1.24207 D17 -2.87778 -0.00006 0.00035 -0.00161 -0.00126 -2.87904 D18 -0.87503 0.00000 0.00021 -0.00098 -0.00077 -0.87580 D19 -3.05362 -0.00001 -0.00029 0.00148 0.00119 -3.05243 D20 -0.96375 0.00003 -0.00029 0.00221 0.00192 -0.96183 D21 1.14748 0.00004 -0.00034 0.00221 0.00187 1.14935 D22 1.08024 -0.00006 -0.00043 0.00085 0.00042 1.08066 D23 -3.11308 -0.00001 -0.00044 0.00159 0.00115 -3.11193 D24 -1.00186 -0.00001 -0.00048 0.00158 0.00110 -1.00075 D25 -0.91929 0.00000 -0.00039 0.00118 0.00079 -0.91850 D26 1.17058 0.00004 -0.00039 0.00191 0.00152 1.17211 D27 -3.00138 0.00004 -0.00043 0.00191 0.00147 -2.99991 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000137 0.000300 YES Maximum Displacement 0.004187 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-2.572597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011413 -0.035381 0.000189 2 6 0 0.011365 -0.002081 1.527742 3 6 0 1.419368 -0.009352 2.138155 4 6 0 2.297975 -1.149196 1.624997 5 1 0 3.250463 -1.154674 2.160648 6 1 0 1.815053 -2.120395 1.775993 7 1 0 2.507555 -1.020854 0.558046 8 1 0 1.897450 0.955936 1.955266 9 17 0 1.308331 -0.146200 3.959400 10 17 0 -0.894674 1.492727 2.068698 11 1 0 -0.561121 -0.841324 1.929888 12 1 0 0.417291 -0.985460 -0.362290 13 1 0 -1.010606 0.062931 -0.373974 14 1 0 0.607603 0.784587 -0.413877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527916 0.000000 3 C 2.560062 1.534643 0.000000 4 C 3.018104 2.560062 1.527916 0.000000 5 H 4.051153 3.495825 2.159902 1.092788 0.000000 6 H 3.279311 2.793237 2.178126 1.095099 1.772281 7 H 2.741001 2.865166 2.168878 1.094888 1.771483 8 H 2.891742 2.158214 1.092607 2.168197 2.515452 9 Cl 4.167689 2.759684 1.829751 2.726690 2.832738 10 Cl 2.726690 1.829751 2.759684 4.167689 4.919283 11 H 2.168197 1.092607 2.158214 2.891742 3.831398 12 H 1.094888 2.168878 2.865166 2.741001 3.797461 13 H 1.092788 2.159902 3.495825 4.051153 5.105250 14 H 1.095099 2.178126 2.793237 3.279311 4.168168 6 7 8 9 10 6 H 0.000000 7 H 1.780996 0.000000 8 H 3.082651 2.496427 0.000000 9 Cl 2.986884 3.711114 2.361846 0.000000 10 Cl 4.525809 4.491694 2.845517 3.333777 0.000000 11 H 2.702944 3.366148 3.045546 2.845517 2.361846 12 H 2.795366 2.284179 3.366148 4.491694 3.711114 13 H 4.168168 3.797461 3.831398 4.919283 2.832738 14 H 3.833065 2.795366 2.702944 4.525809 2.986884 11 12 13 14 11 H 0.000000 12 H 2.496427 0.000000 13 H 2.515452 1.771483 0.000000 14 H 3.082651 1.780996 1.772281 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125784 -1.503801 1.638297 2 6 0 -0.373649 -0.670201 0.382032 3 6 0 0.373649 0.670201 0.382032 4 6 0 0.125784 1.503801 1.638297 5 1 0 0.608916 2.478935 1.538885 6 1 0 -0.944840 1.667445 1.800243 7 1 0 0.543966 1.004226 2.518256 8 1 0 1.442466 0.487987 0.247057 9 17 0 -0.125784 1.662136 -1.072142 10 17 0 0.125784 -1.662136 -1.072142 11 1 0 -1.442466 -0.487987 0.247057 12 1 0 -0.543966 -1.004226 2.518256 13 1 0 -0.608916 -2.478935 1.538885 14 1 0 0.944840 -1.667445 1.800243 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7603011 1.7370068 1.1237897 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 368.5455929705 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.27D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/385182/Gau-23522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64854219 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021944 0.000095405 0.000156721 2 6 0.000206999 -0.000077764 0.000006199 3 6 -0.000134495 -0.000019041 -0.000174593 4 6 -0.000103610 0.000072229 0.000134882 5 1 0.000009610 -0.000018333 -0.000046777 6 1 0.000024196 -0.000012142 -0.000032937 7 1 0.000030778 -0.000031277 -0.000015887 8 1 0.000019787 -0.000000440 0.000021699 9 17 0.000030714 -0.000023966 0.000079600 10 17 -0.000060593 0.000063861 -0.000010203 11 1 -0.000027130 0.000010244 -0.000004644 12 1 -0.000004011 -0.000004462 -0.000046282 13 1 0.000025300 -0.000028278 -0.000034304 14 1 0.000004398 -0.000026036 -0.000033474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206999 RMS 0.000068455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118341 RMS 0.000033517 Search for a local minimum. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.94D-06 DEPred=-2.57D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.98D-03 DXNew= 1.0342D+00 2.3931D-02 Trust test= 1.14D+00 RLast= 7.98D-03 DXMaxT set to 6.15D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00242 0.00280 0.00370 0.03592 0.03999 Eigenvalues --- 0.04943 0.04962 0.05403 0.05472 0.05560 Eigenvalues --- 0.05631 0.09574 0.09773 0.14740 0.15661 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16963 Eigenvalues --- 0.17209 0.18229 0.23175 0.25263 0.25396 Eigenvalues --- 0.28811 0.29251 0.30287 0.31959 0.31963 Eigenvalues --- 0.32087 0.32134 0.32136 0.32247 0.32562 Eigenvalues --- 0.36401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.91609285D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15952 -0.15368 -0.00486 -0.00098 Iteration 1 RMS(Cart)= 0.00131385 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88734 -0.00005 -0.00013 -0.00011 -0.00025 2.88709 R2 2.06904 0.00002 0.00016 0.00003 0.00019 2.06923 R3 2.06507 -0.00001 0.00010 -0.00006 0.00004 2.06511 R4 2.06944 -0.00001 0.00011 -0.00005 0.00006 2.06950 R5 2.90006 -0.00012 -0.00024 -0.00042 -0.00065 2.89940 R6 3.45773 0.00008 0.00036 0.00033 0.00068 3.45841 R7 2.06473 0.00001 0.00010 0.00000 0.00010 2.06483 R8 2.88734 -0.00005 -0.00013 -0.00011 -0.00025 2.88709 R9 2.06473 0.00001 0.00010 0.00000 0.00010 2.06483 R10 3.45773 0.00008 0.00036 0.00033 0.00068 3.45841 R11 2.06507 -0.00001 0.00010 -0.00006 0.00004 2.06511 R12 2.06944 -0.00001 0.00011 -0.00005 0.00006 2.06950 R13 2.06904 0.00002 0.00016 0.00003 0.00019 2.06923 A1 1.92827 0.00003 0.00001 0.00011 0.00013 1.92840 A2 1.91806 0.00004 0.00004 0.00030 0.00034 1.91839 A3 1.94091 0.00005 0.00002 0.00038 0.00040 1.94130 A4 1.88747 -0.00005 -0.00010 -0.00043 -0.00054 1.88693 A5 1.89941 -0.00005 -0.00003 -0.00034 -0.00037 1.89905 A6 1.88845 -0.00003 0.00006 -0.00005 0.00001 1.88846 A7 1.97962 -0.00003 0.00011 -0.00013 -0.00002 1.97960 A8 1.88956 -0.00004 -0.00009 -0.00024 -0.00033 1.88923 A9 1.92970 0.00001 -0.00008 -0.00003 -0.00011 1.92959 A10 1.91834 0.00006 -0.00007 0.00039 0.00031 1.91865 A11 1.90783 0.00001 0.00011 0.00018 0.00029 1.90812 A12 1.83303 -0.00001 0.00002 -0.00017 -0.00015 1.83288 A13 1.97962 -0.00003 0.00011 -0.00013 -0.00002 1.97960 A14 1.90783 0.00001 0.00011 0.00018 0.00029 1.90812 A15 1.91834 0.00006 -0.00007 0.00039 0.00031 1.91865 A16 1.92970 0.00001 -0.00008 -0.00003 -0.00011 1.92959 A17 1.88956 -0.00004 -0.00009 -0.00024 -0.00033 1.88923 A18 1.83303 -0.00001 0.00002 -0.00017 -0.00015 1.83288 A19 1.91806 0.00004 0.00004 0.00030 0.00034 1.91839 A20 1.94091 0.00005 0.00002 0.00038 0.00040 1.94130 A21 1.92827 0.00003 0.00001 0.00011 0.00013 1.92840 A22 1.88845 -0.00003 0.00006 -0.00005 0.00001 1.88846 A23 1.88747 -0.00005 -0.00010 -0.00043 -0.00054 1.88693 A24 1.89941 -0.00005 -0.00003 -0.00034 -0.00037 1.89905 D1 1.14935 -0.00001 0.00022 -0.00100 -0.00079 1.14856 D2 -2.99991 0.00002 0.00013 -0.00077 -0.00064 -3.00055 D3 -1.00075 -0.00001 0.00006 -0.00113 -0.00107 -1.00182 D4 -3.05243 -0.00002 0.00012 -0.00128 -0.00116 -3.05359 D5 -0.91850 0.00001 0.00003 -0.00105 -0.00101 -0.91951 D6 1.08066 -0.00002 -0.00004 -0.00140 -0.00144 1.07922 D7 -0.96183 0.00000 0.00024 -0.00091 -0.00067 -0.96250 D8 1.17211 0.00003 0.00015 -0.00067 -0.00052 1.17158 D9 -3.11193 0.00000 0.00008 -0.00103 -0.00095 -3.11288 D10 -0.92000 -0.00001 -0.00022 0.00212 0.00190 -0.91810 D11 1.24207 -0.00001 -0.00016 0.00212 0.00196 1.24403 D12 -3.03787 0.00001 -0.00012 0.00223 0.00211 -3.03576 D13 -3.03787 0.00001 -0.00012 0.00223 0.00211 -3.03576 D14 -0.87580 0.00001 -0.00007 0.00224 0.00217 -0.87363 D15 1.12744 0.00004 -0.00003 0.00235 0.00232 1.12976 D16 1.24207 -0.00001 -0.00016 0.00212 0.00196 1.24403 D17 -2.87904 -0.00001 -0.00011 0.00213 0.00202 -2.87702 D18 -0.87580 0.00001 -0.00007 0.00224 0.00217 -0.87363 D19 -3.05243 -0.00002 0.00012 -0.00128 -0.00116 -3.05359 D20 -0.96183 0.00000 0.00024 -0.00091 -0.00067 -0.96250 D21 1.14935 -0.00001 0.00022 -0.00100 -0.00079 1.14856 D22 1.08066 -0.00002 -0.00004 -0.00140 -0.00144 1.07922 D23 -3.11193 0.00000 0.00008 -0.00103 -0.00095 -3.11288 D24 -1.00075 -0.00001 0.00006 -0.00113 -0.00107 -1.00182 D25 -0.91850 0.00001 0.00003 -0.00105 -0.00101 -0.91951 D26 1.17211 0.00003 0.00015 -0.00067 -0.00052 1.17158 D27 -2.99991 0.00002 0.00013 -0.00077 -0.00064 -3.00055 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.004300 0.001800 NO RMS Displacement 0.001314 0.001200 NO Predicted change in Energy=-3.208837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011748 -0.035989 0.000677 2 6 0 0.011411 -0.001578 1.528074 3 6 0 1.418980 -0.009398 2.138617 4 6 0 2.297642 -1.148593 1.624501 5 1 0 3.250625 -1.154147 2.159315 6 1 0 1.815347 -2.120237 1.774861 7 1 0 2.506848 -1.019687 0.557442 8 1 0 1.897307 0.956067 1.956995 9 17 0 1.308155 -0.148476 3.960068 10 17 0 -0.894177 1.494574 2.067285 11 1 0 -0.562039 -0.840040 1.930621 12 1 0 0.417788 -0.986346 -0.361197 13 1 0 -1.010143 0.061570 -0.374093 14 1 0 0.607972 0.783543 -0.414286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527785 0.000000 3 C 2.559647 1.534298 0.000000 4 C 3.016621 2.559647 1.527785 0.000000 5 H 4.049731 3.495624 2.160047 1.092810 0.000000 6 H 3.277925 2.793529 2.178317 1.095130 1.772331 7 H 2.739192 2.864590 2.168929 1.094988 1.771238 8 H 2.892523 2.158162 1.092661 2.168044 2.515036 9 Cl 4.167745 2.760021 1.830112 2.726571 2.833245 10 Cl 2.726571 1.830112 2.760021 4.167745 4.919714 11 H 2.168044 1.092661 2.158162 2.892523 3.832410 12 H 1.094988 2.168929 2.864590 2.739192 3.795537 13 H 1.092810 2.160047 3.495624 4.049731 5.103947 14 H 1.095130 2.178317 2.793529 3.277925 4.166735 6 7 8 9 10 6 H 0.000000 7 H 1.780869 0.000000 8 H 3.082781 2.496777 0.000000 9 Cl 2.986673 3.711299 2.362079 0.000000 10 Cl 4.527018 4.490892 2.845091 3.336541 0.000000 11 H 2.704649 3.366892 3.045502 2.845091 2.362079 12 H 2.793139 2.282362 3.366892 4.490892 3.711299 13 H 4.166735 3.795537 3.832410 4.919714 2.833245 14 H 3.831718 2.793139 2.704649 4.527018 2.986673 11 12 13 14 11 H 0.000000 12 H 2.496777 0.000000 13 H 2.515036 1.771238 0.000000 14 H 3.082781 1.780869 1.772331 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126907 -1.502962 1.638152 2 6 0 -0.373637 -0.670010 0.381394 3 6 0 0.373637 0.670010 0.381394 4 6 0 0.126907 1.502962 1.638152 5 1 0 0.610934 2.477767 1.539629 6 1 0 -0.943477 1.667443 1.801043 7 1 0 0.545056 1.002601 2.517806 8 1 0 1.442422 0.488047 0.245392 9 17 0 -0.126907 1.663437 -1.071832 10 17 0 0.126907 -1.663437 -1.071832 11 1 0 -1.442422 -0.488047 0.245392 12 1 0 -0.545056 -1.002601 2.517806 13 1 0 -0.610934 -2.477767 1.539629 14 1 0 0.943477 -1.667443 1.801043 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7608697 1.7355387 1.1234049 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 368.5033630240 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.27D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/385182/Gau-23522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000051 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64854222 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005990 0.000004809 -0.000026162 2 6 -0.000010739 -0.000028947 -0.000004281 3 6 0.000019998 0.000016586 -0.000017222 4 6 0.000017817 -0.000020599 -0.000001305 5 1 -0.000026320 -0.000008701 -0.000004449 6 1 0.000012605 0.000021365 -0.000008496 7 1 0.000004348 -0.000013538 0.000041019 8 1 -0.000011648 -0.000032919 0.000022625 9 17 -0.000017158 0.000025521 -0.000025263 10 17 0.000018979 -0.000027951 0.000021036 11 1 0.000006696 0.000039530 -0.000011125 12 1 -0.000022166 0.000037327 0.000000362 13 1 0.000025251 0.000010128 0.000006932 14 1 -0.000011673 -0.000022610 0.000006331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041019 RMS 0.000019989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079398 RMS 0.000024474 Search for a local minimum. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.50D-08 DEPred=-3.21D-07 R= 7.78D-02 Trust test= 7.78D-02 RLast= 7.70D-03 DXMaxT set to 3.07D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00352 0.00394 0.03025 0.03998 Eigenvalues --- 0.04822 0.04943 0.05469 0.05500 0.05568 Eigenvalues --- 0.05628 0.09575 0.09790 0.13006 0.15284 Eigenvalues --- 0.16000 0.16000 0.16000 0.16087 0.16835 Eigenvalues --- 0.16962 0.19787 0.23174 0.25263 0.26628 Eigenvalues --- 0.28811 0.29856 0.31147 0.31959 0.32044 Eigenvalues --- 0.32087 0.32133 0.32136 0.32247 0.33439 Eigenvalues --- 0.35225 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.18574670D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53424 0.60220 -0.13823 0.00143 0.00037 Iteration 1 RMS(Cart)= 0.00132511 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.25D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88709 0.00001 -0.00001 -0.00003 -0.00004 2.88706 R2 2.06923 -0.00004 0.00004 -0.00009 -0.00005 2.06918 R3 2.06511 -0.00002 0.00007 -0.00013 -0.00006 2.06505 R4 2.06950 -0.00003 0.00006 -0.00013 -0.00006 2.06943 R5 2.89940 0.00001 0.00011 -0.00023 -0.00012 2.89929 R6 3.45841 -0.00003 -0.00007 0.00016 0.00008 3.45849 R7 2.06483 -0.00004 0.00004 -0.00011 -0.00007 2.06476 R8 2.88709 0.00001 -0.00001 -0.00003 -0.00004 2.88706 R9 2.06483 -0.00004 0.00004 -0.00011 -0.00007 2.06476 R10 3.45841 -0.00003 -0.00007 0.00016 0.00008 3.45849 R11 2.06511 -0.00002 0.00007 -0.00013 -0.00006 2.06505 R12 2.06950 -0.00003 0.00006 -0.00013 -0.00006 2.06943 R13 2.06923 -0.00004 0.00004 -0.00009 -0.00005 2.06918 A1 1.92840 0.00002 -0.00002 0.00010 0.00008 1.92847 A2 1.91839 -0.00001 -0.00012 0.00013 0.00001 1.91841 A3 1.94130 0.00001 -0.00016 0.00026 0.00010 1.94140 A4 1.88693 -0.00001 0.00013 -0.00024 -0.00010 1.88683 A5 1.89905 -0.00001 0.00014 -0.00021 -0.00007 1.89898 A6 1.88846 0.00000 0.00004 -0.00007 -0.00003 1.88843 A7 1.97960 0.00008 0.00009 0.00011 0.00020 1.97980 A8 1.88923 0.00000 0.00007 -0.00012 -0.00005 1.88918 A9 1.92959 -0.00002 -0.00004 0.00010 0.00006 1.92966 A10 1.91865 -0.00005 -0.00018 0.00007 -0.00011 1.91854 A11 1.90812 -0.00001 -0.00006 0.00013 0.00007 1.90819 A12 1.83288 0.00000 0.00011 -0.00032 -0.00021 1.83267 A13 1.97960 0.00008 0.00009 0.00011 0.00020 1.97980 A14 1.90812 -0.00001 -0.00006 0.00013 0.00007 1.90819 A15 1.91865 -0.00005 -0.00018 0.00007 -0.00011 1.91854 A16 1.92959 -0.00002 -0.00004 0.00010 0.00006 1.92966 A17 1.88923 0.00000 0.00007 -0.00012 -0.00005 1.88918 A18 1.83288 0.00000 0.00011 -0.00032 -0.00021 1.83267 A19 1.91839 -0.00001 -0.00012 0.00013 0.00001 1.91841 A20 1.94130 0.00001 -0.00016 0.00026 0.00010 1.94140 A21 1.92840 0.00002 -0.00002 0.00010 0.00008 1.92847 A22 1.88846 0.00000 0.00004 -0.00007 -0.00003 1.88843 A23 1.88693 -0.00001 0.00013 -0.00024 -0.00010 1.88683 A24 1.89905 -0.00001 0.00014 -0.00021 -0.00007 1.89898 D1 1.14856 0.00002 0.00064 -0.00014 0.00051 1.14907 D2 -3.00055 0.00000 0.00053 -0.00007 0.00046 -3.00008 D3 -1.00182 -0.00001 0.00068 -0.00047 0.00022 -1.00160 D4 -3.05359 0.00002 0.00072 -0.00028 0.00044 -3.05315 D5 -0.91951 0.00000 0.00061 -0.00021 0.00039 -0.91911 D6 1.07922 -0.00001 0.00076 -0.00061 0.00015 1.07936 D7 -0.96250 0.00001 0.00059 -0.00012 0.00048 -0.96202 D8 1.17158 0.00000 0.00048 -0.00005 0.00043 1.17201 D9 -3.11288 -0.00001 0.00063 -0.00045 0.00018 -3.11269 D10 -0.91810 -0.00002 -0.00109 -0.00116 -0.00225 -0.92035 D11 1.24403 0.00001 -0.00112 -0.00085 -0.00196 1.24207 D12 -3.03576 -0.00003 -0.00111 -0.00113 -0.00224 -3.03800 D13 -3.03576 -0.00003 -0.00111 -0.00113 -0.00224 -3.03800 D14 -0.87363 -0.00001 -0.00114 -0.00082 -0.00195 -0.87558 D15 1.12976 -0.00005 -0.00113 -0.00109 -0.00223 1.12753 D16 1.24403 0.00001 -0.00112 -0.00085 -0.00196 1.24207 D17 -2.87702 0.00003 -0.00115 -0.00054 -0.00168 -2.87870 D18 -0.87363 -0.00001 -0.00114 -0.00082 -0.00195 -0.87558 D19 -3.05359 0.00002 0.00072 -0.00028 0.00044 -3.05315 D20 -0.96250 0.00001 0.00059 -0.00012 0.00048 -0.96202 D21 1.14856 0.00002 0.00064 -0.00014 0.00051 1.14907 D22 1.07922 -0.00001 0.00076 -0.00061 0.00015 1.07936 D23 -3.11288 -0.00001 0.00063 -0.00045 0.00018 -3.11269 D24 -1.00182 -0.00001 0.00068 -0.00047 0.00022 -1.00160 D25 -0.91951 0.00000 0.00061 -0.00021 0.00039 -0.91911 D26 1.17158 0.00000 0.00048 -0.00005 0.00043 1.17201 D27 -3.00055 0.00000 0.00053 -0.00007 0.00046 -3.00008 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003928 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-1.978263D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011388 -0.035120 0.000332 2 6 0 0.011587 -0.002093 1.527740 3 6 0 1.419205 -0.009419 2.138020 4 6 0 2.297826 -1.149227 1.625254 5 1 0 3.250641 -1.154414 2.160306 6 1 0 1.815433 -2.120671 1.776343 7 1 0 2.507436 -1.021423 0.558170 8 1 0 1.897588 0.955806 1.955490 9 17 0 1.308478 -0.146397 3.959681 10 17 0 -0.894880 1.493002 2.068555 11 1 0 -0.561310 -0.841126 1.929783 12 1 0 0.417497 -0.985006 -0.362615 13 1 0 -1.010631 0.062467 -0.373988 14 1 0 0.607207 0.784884 -0.414191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527765 0.000000 3 C 2.559749 1.534237 0.000000 4 C 3.018179 2.559749 1.527765 0.000000 5 H 4.051057 3.495633 2.160015 1.092777 0.000000 6 H 3.279987 2.793570 2.178346 1.095096 1.772259 7 H 2.741210 2.865024 2.168945 1.094960 1.771124 8 H 2.891769 2.158133 1.092624 2.168043 2.515100 9 Cl 4.167885 2.759907 1.830157 2.726541 2.832992 10 Cl 2.726541 1.830157 2.759907 4.167885 4.919611 11 H 2.168043 1.092624 2.158133 2.891769 3.831744 12 H 1.094960 2.168945 2.865024 2.741210 3.797438 13 H 1.092777 2.160015 3.495633 4.051057 5.105084 14 H 1.095096 2.178346 2.793570 3.279987 4.168531 6 7 8 9 10 6 H 0.000000 7 H 1.780775 0.000000 8 H 3.082784 2.496769 0.000000 9 Cl 2.986926 3.711259 2.361924 0.000000 10 Cl 4.526568 4.492144 2.845917 3.334483 0.000000 11 H 2.703643 3.366160 3.045621 2.845917 2.361924 12 H 2.796266 2.284079 3.366160 4.492144 3.711259 13 H 4.168531 3.797438 3.831744 4.919611 2.832992 14 H 3.834123 2.796266 2.703643 4.526568 2.986926 11 12 13 14 11 H 0.000000 12 H 2.496769 0.000000 13 H 2.515100 1.771124 0.000000 14 H 3.082784 1.780775 1.772259 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125752 -1.503841 1.638116 2 6 0 -0.373579 -0.670007 0.382183 3 6 0 0.373579 0.670007 0.382183 4 6 0 0.125752 1.503841 1.638116 5 1 0 0.609499 2.478706 1.539169 6 1 0 -0.944739 1.668110 1.800286 7 1 0 0.543518 1.004411 2.518445 8 1 0 1.442453 0.488142 0.247049 9 17 0 -0.125752 1.662492 -1.072161 10 17 0 0.125752 -1.662492 -1.072161 11 1 0 -1.442453 -0.488142 0.247049 12 1 0 -0.543518 -1.004411 2.518445 13 1 0 -0.609499 -2.478706 1.539169 14 1 0 0.944739 -1.668110 1.800286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7604053 1.7365249 1.1235951 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 368.5233698884 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.27D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/385182/Gau-23522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) 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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64854243 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0041 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018615 -0.000016883 -0.000021698 2 6 -0.000042001 0.000018945 0.000006711 3 6 0.000021729 0.000008122 0.000040372 4 6 0.000003777 -0.000013015 -0.000030310 5 1 -0.000009686 -0.000004121 0.000007047 6 1 -0.000005284 0.000007514 0.000002667 7 1 -0.000007309 -0.000004243 0.000007819 8 1 -0.000005644 -0.000010209 0.000002626 9 17 0.000001187 -0.000005941 -0.000018166 10 17 0.000011363 -0.000010815 -0.000010982 11 1 0.000006106 0.000009592 -0.000003699 12 1 0.000002465 0.000010711 0.000003431 13 1 0.000004660 0.000010833 0.000004628 14 1 0.000000022 -0.000000489 0.000009553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042001 RMS 0.000014082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030669 RMS 0.000008750 Search for a local minimum. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -2.14D-07 DEPred=-1.98D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.42D-03 DXMaxT set to 3.07D-01 ITU= 0 -1 1 1 1 1 0 Eigenvalues --- 0.00280 0.00378 0.00450 0.03792 0.03996 Eigenvalues --- 0.04943 0.05152 0.05468 0.05563 0.05584 Eigenvalues --- 0.05628 0.09578 0.09882 0.13856 0.16000 Eigenvalues --- 0.16000 0.16000 0.16016 0.16205 0.16677 Eigenvalues --- 0.16964 0.19797 0.23174 0.25263 0.27858 Eigenvalues --- 0.28811 0.29969 0.31485 0.31959 0.32042 Eigenvalues --- 0.32087 0.32134 0.32136 0.32247 0.32594 Eigenvalues --- 0.34372 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.18083543D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.74805 0.18295 0.03784 0.02711 0.00405 Iteration 1 RMS(Cart)= 0.00027558 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88706 0.00000 0.00005 -0.00002 0.00003 2.88709 R2 2.06918 -0.00001 -0.00004 0.00000 -0.00004 2.06914 R3 2.06505 0.00000 -0.00001 0.00000 -0.00001 2.06504 R4 2.06943 -0.00001 -0.00001 -0.00001 -0.00002 2.06941 R5 2.89929 0.00001 0.00013 -0.00003 0.00010 2.89939 R6 3.45849 -0.00002 -0.00016 0.00000 -0.00016 3.45834 R7 2.06476 -0.00001 -0.00001 -0.00002 -0.00003 2.06473 R8 2.88706 0.00000 0.00005 -0.00002 0.00003 2.88709 R9 2.06476 -0.00001 -0.00001 -0.00002 -0.00003 2.06473 R10 3.45849 -0.00002 -0.00016 0.00000 -0.00016 3.45834 R11 2.06505 0.00000 -0.00001 0.00000 -0.00001 2.06504 R12 2.06943 -0.00001 -0.00001 -0.00001 -0.00002 2.06941 R13 2.06918 -0.00001 -0.00004 0.00000 -0.00004 2.06914 A1 1.92847 0.00000 -0.00002 0.00005 0.00002 1.92850 A2 1.91841 -0.00001 -0.00003 -0.00002 -0.00005 1.91836 A3 1.94140 -0.00001 -0.00006 -0.00002 -0.00008 1.94132 A4 1.88683 0.00001 0.00008 0.00001 0.00008 1.88692 A5 1.89898 0.00000 0.00005 -0.00001 0.00004 1.89901 A6 1.88843 0.00000 -0.00001 0.00000 -0.00001 1.88842 A7 1.97980 -0.00003 -0.00007 -0.00003 -0.00010 1.97970 A8 1.88918 0.00001 0.00004 0.00001 0.00005 1.88923 A9 1.92966 0.00001 0.00000 0.00001 0.00001 1.92967 A10 1.91854 0.00001 0.00003 0.00000 0.00003 1.91857 A11 1.90819 0.00001 -0.00006 0.00002 -0.00004 1.90815 A12 1.83267 0.00000 0.00006 -0.00001 0.00005 1.83272 A13 1.97980 -0.00003 -0.00007 -0.00003 -0.00010 1.97970 A14 1.90819 0.00001 -0.00006 0.00002 -0.00004 1.90815 A15 1.91854 0.00001 0.00003 0.00000 0.00003 1.91857 A16 1.92966 0.00001 0.00000 0.00001 0.00001 1.92967 A17 1.88918 0.00001 0.00004 0.00001 0.00005 1.88923 A18 1.83267 0.00000 0.00006 -0.00001 0.00005 1.83272 A19 1.91841 -0.00001 -0.00003 -0.00002 -0.00005 1.91836 A20 1.94140 -0.00001 -0.00006 -0.00002 -0.00008 1.94132 A21 1.92847 0.00000 -0.00002 0.00005 0.00002 1.92850 A22 1.88843 0.00000 -0.00001 0.00000 -0.00001 1.88842 A23 1.88683 0.00001 0.00008 0.00001 0.00008 1.88692 A24 1.89898 0.00000 0.00005 -0.00001 0.00004 1.89901 D1 1.14907 -0.00001 -0.00005 0.00003 -0.00003 1.14904 D2 -3.00008 0.00000 -0.00003 0.00001 -0.00001 -3.00009 D3 -1.00160 0.00000 0.00007 0.00001 0.00009 -1.00152 D4 -3.05315 0.00000 0.00000 0.00006 0.00006 -3.05309 D5 -0.91911 0.00000 0.00003 0.00004 0.00007 -0.91904 D6 1.07936 0.00001 0.00013 0.00004 0.00017 1.07954 D7 -0.96202 -0.00001 -0.00006 0.00003 -0.00004 -0.96206 D8 1.17201 0.00000 -0.00004 0.00002 -0.00002 1.17199 D9 -3.11269 0.00000 0.00006 0.00001 0.00008 -3.11261 D10 -0.92035 0.00000 0.00050 -0.00003 0.00047 -0.91988 D11 1.24207 0.00000 0.00040 -0.00002 0.00038 1.24245 D12 -3.03800 0.00001 0.00046 -0.00002 0.00044 -3.03756 D13 -3.03800 0.00001 0.00046 -0.00002 0.00044 -3.03756 D14 -0.87558 0.00000 0.00037 -0.00001 0.00036 -0.87523 D15 1.12753 0.00001 0.00043 -0.00001 0.00042 1.12795 D16 1.24207 0.00000 0.00040 -0.00002 0.00038 1.24245 D17 -2.87870 -0.00001 0.00031 -0.00001 0.00030 -2.87840 D18 -0.87558 0.00000 0.00037 -0.00001 0.00036 -0.87523 D19 -3.05315 0.00000 0.00000 0.00006 0.00006 -3.05309 D20 -0.96202 -0.00001 -0.00006 0.00003 -0.00004 -0.96206 D21 1.14907 -0.00001 -0.00005 0.00003 -0.00003 1.14904 D22 1.07936 0.00001 0.00013 0.00004 0.00017 1.07954 D23 -3.11269 0.00000 0.00006 0.00001 0.00008 -3.11261 D24 -1.00160 0.00000 0.00007 0.00001 0.00009 -1.00152 D25 -0.91911 0.00000 0.00003 0.00004 0.00007 -0.91904 D26 1.17201 0.00000 -0.00004 0.00002 -0.00002 1.17199 D27 -3.00008 0.00000 -0.00003 0.00001 -0.00001 -3.00009 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000723 0.001800 YES RMS Displacement 0.000276 0.001200 YES Predicted change in Energy=-1.797172D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 -DE/DX = 0.0 ! ! R2 R(1,12) 1.095 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8302 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,9) 1.8302 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.4933 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.9166 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2342 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.1075 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.8034 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.1991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4343 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2418 -DE/DX = 0.0 ! ! A9 A(1,2,11) 110.5611 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.9242 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.3311 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.0041 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4343 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3311 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.9242 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.5611 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.2418 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.0041 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9166 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2342 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.4933 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1991 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1075 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.8034 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 65.8367 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -171.892 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -57.3876 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -174.9326 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -52.6614 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 61.843 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -55.1198 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) 67.1514 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -178.3442 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -52.732 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 71.1652 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -174.0646 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -174.0646 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -50.1673 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 64.6029 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 71.1652 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -164.9375 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -50.1673 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -174.9326 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -55.1198 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 65.8367 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 61.843 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) -178.3442 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -57.3876 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -52.6614 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 67.1514 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -171.892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011388 -0.035120 0.000332 2 6 0 0.011587 -0.002093 1.527740 3 6 0 1.419205 -0.009419 2.138020 4 6 0 2.297826 -1.149227 1.625254 5 1 0 3.250641 -1.154414 2.160306 6 1 0 1.815433 -2.120671 1.776343 7 1 0 2.507436 -1.021423 0.558170 8 1 0 1.897588 0.955806 1.955490 9 17 0 1.308478 -0.146397 3.959681 10 17 0 -0.894880 1.493002 2.068555 11 1 0 -0.561310 -0.841126 1.929783 12 1 0 0.417497 -0.985006 -0.362615 13 1 0 -1.010631 0.062467 -0.373988 14 1 0 0.607207 0.784884 -0.414191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527765 0.000000 3 C 2.559749 1.534237 0.000000 4 C 3.018179 2.559749 1.527765 0.000000 5 H 4.051057 3.495633 2.160015 1.092777 0.000000 6 H 3.279987 2.793570 2.178346 1.095096 1.772259 7 H 2.741210 2.865024 2.168945 1.094960 1.771124 8 H 2.891769 2.158133 1.092624 2.168043 2.515100 9 Cl 4.167885 2.759907 1.830157 2.726541 2.832992 10 Cl 2.726541 1.830157 2.759907 4.167885 4.919611 11 H 2.168043 1.092624 2.158133 2.891769 3.831744 12 H 1.094960 2.168945 2.865024 2.741210 3.797438 13 H 1.092777 2.160015 3.495633 4.051057 5.105084 14 H 1.095096 2.178346 2.793570 3.279987 4.168531 6 7 8 9 10 6 H 0.000000 7 H 1.780775 0.000000 8 H 3.082784 2.496769 0.000000 9 Cl 2.986926 3.711259 2.361924 0.000000 10 Cl 4.526568 4.492144 2.845917 3.334483 0.000000 11 H 2.703643 3.366160 3.045621 2.845917 2.361924 12 H 2.796266 2.284079 3.366160 4.492144 3.711259 13 H 4.168531 3.797438 3.831744 4.919611 2.832992 14 H 3.834123 2.796266 2.703643 4.526568 2.986926 11 12 13 14 11 H 0.000000 12 H 2.496769 0.000000 13 H 2.515100 1.771124 0.000000 14 H 3.082784 1.780775 1.772259 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125752 -1.503841 1.638116 2 6 0 -0.373579 -0.670007 0.382183 3 6 0 0.373579 0.670007 0.382183 4 6 0 0.125752 1.503841 1.638116 5 1 0 0.609499 2.478706 1.539169 6 1 0 -0.944739 1.668110 1.800286 7 1 0 0.543518 1.004411 2.518445 8 1 0 1.442453 0.488142 0.247049 9 17 0 -0.125752 1.662492 -1.072161 10 17 0 0.125752 -1.662492 -1.072161 11 1 0 -1.442453 -0.488142 0.247049 12 1 0 -0.543518 -1.004411 2.518445 13 1 0 -0.609499 -2.478706 1.539169 14 1 0 0.944739 -1.668110 1.800286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7604053 1.7365249 1.1235951 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53194-101.53194 -10.26748 -10.26727 -10.20409 Alpha occ. eigenvalues -- -10.20409 -9.44849 -9.44848 -7.21240 -7.21240 Alpha occ. eigenvalues -- -7.20268 -7.20268 -7.20249 -7.20247 -0.88818 Alpha occ. eigenvalues -- -0.83411 -0.76889 -0.73193 -0.66002 -0.59019 Alpha occ. eigenvalues -- -0.48694 -0.48153 -0.45356 -0.43940 -0.41029 Alpha occ. eigenvalues -- -0.40453 -0.37657 -0.37141 -0.37068 -0.30419 Alpha occ. eigenvalues -- -0.30257 -0.29484 -0.28815 Alpha virt. eigenvalues -- 0.00281 0.03147 0.08288 0.11088 0.12756 Alpha virt. eigenvalues -- 0.13972 0.14858 0.15005 0.16678 0.17502 Alpha virt. eigenvalues -- 0.19200 0.21390 0.22671 0.36205 0.40601 Alpha virt. eigenvalues -- 0.42324 0.43984 0.44081 0.46099 0.47338 Alpha virt. eigenvalues -- 0.50014 0.50697 0.52836 0.53143 0.56713 Alpha virt. eigenvalues -- 0.60459 0.61049 0.62012 0.62708 0.71036 Alpha virt. eigenvalues -- 0.71634 0.79814 0.81946 0.86076 0.86224 Alpha virt. eigenvalues -- 0.86484 0.87604 0.87894 0.88391 0.88948 Alpha virt. eigenvalues -- 0.90498 0.90823 0.92050 0.94669 0.97132 Alpha virt. eigenvalues -- 0.97548 1.00140 1.05355 1.06236 1.10127 Alpha virt. eigenvalues -- 1.15187 1.21692 1.29905 1.44174 1.48030 Alpha virt. eigenvalues -- 1.49884 1.65818 1.68817 1.70557 1.84038 Alpha virt. eigenvalues -- 1.90244 1.93029 1.94053 1.96854 2.06990 Alpha virt. eigenvalues -- 2.09800 2.21235 2.21378 2.27415 2.30257 Alpha virt. eigenvalues -- 2.35731 2.38418 2.57881 2.59433 2.67527 Alpha virt. eigenvalues -- 4.06013 4.20451 4.26946 4.28078 4.34695 Alpha virt. eigenvalues -- 4.49037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150427 0.330018 -0.036396 -0.004587 0.000157 -0.001313 2 C 0.330018 5.167214 0.310845 -0.036396 0.004415 -0.004307 3 C -0.036396 0.310845 5.167214 0.330018 -0.028250 -0.036253 4 C -0.004587 -0.036396 0.330018 5.150427 0.377855 0.376319 5 H 0.000157 0.004415 -0.028250 0.377855 0.523310 -0.027058 6 H -0.001313 -0.004307 -0.036253 0.376319 -0.027058 0.542507 7 H 0.002515 -0.005350 -0.025880 0.358263 -0.026710 -0.028460 8 H -0.003519 -0.044443 0.370086 -0.041296 -0.003492 0.004891 9 Cl 0.005259 -0.063150 0.252334 -0.065211 -0.001582 0.000345 10 Cl -0.065211 0.252334 -0.063150 0.005259 -0.000127 -0.000006 11 H -0.041296 0.370086 -0.044443 -0.003519 -0.000153 0.004047 12 H 0.358263 -0.025880 -0.005350 0.002515 0.000065 0.000888 13 H 0.377855 -0.028250 0.004415 0.000157 -0.000002 -0.000050 14 H 0.376319 -0.036253 -0.004307 -0.001313 -0.000050 0.000162 7 8 9 10 11 12 1 C 0.002515 -0.003519 0.005259 -0.065211 -0.041296 0.358263 2 C -0.005350 -0.044443 -0.063150 0.252334 0.370086 -0.025880 3 C -0.025880 0.370086 0.252334 -0.063150 -0.044443 -0.005350 4 C 0.358263 -0.041296 -0.065211 0.005259 -0.003519 0.002515 5 H -0.026710 -0.003492 -0.001582 -0.000127 -0.000153 0.000065 6 H -0.028460 0.004891 0.000345 -0.000006 0.004047 0.000888 7 H 0.557146 -0.001823 0.005221 -0.000086 0.000110 0.000467 8 H -0.001823 0.553583 -0.046971 0.000765 0.005900 0.000110 9 Cl 0.005221 -0.046971 16.992268 -0.002578 0.000765 -0.000086 10 Cl -0.000086 0.000765 -0.002578 16.992268 -0.046971 0.005221 11 H 0.000110 0.005900 0.000765 -0.046971 0.553583 -0.001823 12 H 0.000467 0.000110 -0.000086 0.005221 -0.001823 0.557146 13 H 0.000065 -0.000153 -0.000127 -0.001582 -0.003492 -0.026710 14 H 0.000888 0.004047 -0.000006 0.000345 0.004891 -0.028460 13 14 1 C 0.377855 0.376319 2 C -0.028250 -0.036253 3 C 0.004415 -0.004307 4 C 0.000157 -0.001313 5 H -0.000002 -0.000050 6 H -0.000050 0.000162 7 H 0.000065 0.000888 8 H -0.000153 0.004047 9 Cl -0.000127 -0.000006 10 Cl -0.001582 0.000345 11 H -0.003492 0.004891 12 H -0.026710 -0.028460 13 H 0.523310 -0.027058 14 H -0.027058 0.542507 Mulliken charges: 1 1 C -0.448493 2 C -0.190882 3 C -0.190882 4 C -0.448493 5 H 0.181622 6 H 0.168287 7 H 0.163633 8 H 0.202313 9 Cl -0.076481 10 Cl -0.076481 11 H 0.202313 12 H 0.163633 13 H 0.181622 14 H 0.168287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065049 2 C 0.011431 3 C 0.011431 4 C 0.065049 9 Cl -0.076481 10 Cl -0.076481 Electronic spatial extent (au): = 1020.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.5574 Tot= 3.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9019 YY= -54.1964 ZZ= -51.0416 XY= 1.0852 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8114 YY= -2.4831 ZZ= 0.6717 XY= 1.0852 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1033 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5252 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7808 XYZ= 1.3443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7460 YYYY= -731.6153 ZZZZ= -497.6788 XXXY= -1.8365 XXXZ= 0.0000 YYYX= 1.7258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -137.3156 XXZZ= -100.1214 YYZZ= -198.3658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.2153 N-N= 3.685233698884D+02 E-N=-3.287694354049D+03 KE= 1.073230669945D+03 Symmetry A KE= 5.374557918691D+02 Symmetry B KE= 5.357748780757D+02 B after Tr= -0.046319 -0.045359 0.033771 Rot= 0.999928 0.004204 -0.005613 -0.009765 Ang= 1.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,2,A6,1,D5,0 Cl,3,B8,2,A7,1,D6,0 Cl,2,B9,1,A8,3,D7,0 H,2,B10,1,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52776467 B2=1.53423665 B3=1.52776467 B4=1.09277727 B5=1.09509587 B6=1.09496046 B7=1.0926243 B8=1.8301567 B9=1.8301567 B10=1.0926243 B11=1.09496046 B12=1.09277727 B13=1.09509587 A1=113.43430795 A2=113.43430795 A3=109.91655477 A4=111.23415575 A5=110.4933461 A6=109.33111048 A7=109.92422018 A8=108.24183933 A9=110.56111598 A10=110.4933461 A11=109.91655477 A12=111.23415575 D1=-52.73201359 D2=-174.93260801 D3=-55.11979941 D4=65.83674909 D5=71.16524391 D6=-174.06455519 D7=122.27121919 D8=-123.22439223 D9=65.83674909 D10=-174.93260801 D11=-55.11979941 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C4H8Cl2\BESSELMAN\23-Jun-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H8Cl2 C2 (2S,3S)- 2,3-dichlorobutane\\0,1\C,0.03174508,-0.0055701319,-0.0078900391\C,0.0 319439719,0.027456846,1.5195175928\C,1.4395615353,0.0201302388,2.12979 72143\C,2.3181829394,-1.1196773133,1.6170320956\H,3.2709971536,-1.1248 644269,2.1520837971\H,1.8357894652,-2.0911214872,1.7681205274\H,2.5277 925841,-0.9918737983,0.5499480028\H,1.9179447171,0.9853558567,1.947268 0152\Cl,1.3288348051,-0.1168474871,3.9514586061\Cl,-0.8745237463,1.522 5518288,2.060332534\H,-0.540953768,-0.8115767222,1.9215607765\H,0.4378 537821,-0.9554561049,-0.3708373672\H,-0.9902742463,0.0920168735,-0.382 2099949\H,0.6275638055,0.8144331926,-0.4224133258\\Version=EM64L-G09Re vD.01\State=1-A\HF=-1077.6485424\RMSD=4.192e-09\RMSF=1.408e-05\Dipole= 0.4894539,-0.6534992,-1.1367769\Quadrupole=0.3388205,0.0180675,-0.3568 88,1.348273,-0.844215,0.8572112\PG=C02 [X(C4H8Cl2)]\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 35.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:17:31 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=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/385182/Gau-23522.chk" ------------------------------------- C4H8Cl2 C2 (2S,3S)-2,3-dichlorobutane ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.011388493,-0.0351196014,0.0003322811 C,0,0.0115873849,-0.0020926235,1.527739913 C,0,1.4192049483,-0.0094192306,2.1380195345 C,0,2.2978263524,-1.1492267828,1.6252544158 H,0,3.2506405666,-1.1544138964,2.1603061173 H,0,1.8154328782,-2.1206709567,1.7763428476 H,0,2.5074359971,-1.0214232677,0.558170323 H,0,1.8975881301,0.9558063872,1.9554903354 Cl,0,1.3084782181,-0.1463969565,3.9596809263 Cl,0,-0.8948803332,1.4930023593,2.0685548542 H,0,-0.561310355,-0.8411261917,1.9297830967 H,0,0.4174971951,-0.9850055744,-0.362615047 H,0,-1.0106308333,0.062467404,-0.3739876747 H,0,0.6072072186,0.7848837231,-0.4141910056 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.095 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0928 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5342 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.8302 calculate D2E/DX2 analytically ! ! R7 R(2,11) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5278 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0926 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.8302 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0928 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0951 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.095 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 110.4933 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 109.9166 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.2342 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 108.1075 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 108.8034 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 108.1991 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 113.4343 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 108.2418 calculate D2E/DX2 analytically ! ! A9 A(1,2,11) 110.5611 calculate D2E/DX2 analytically ! ! A10 A(3,2,10) 109.9242 calculate D2E/DX2 analytically ! ! A11 A(3,2,11) 109.3311 calculate D2E/DX2 analytically ! ! A12 A(10,2,11) 105.0041 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.4343 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.3311 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 109.9242 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 110.5611 calculate D2E/DX2 analytically ! ! A17 A(4,3,9) 108.2418 calculate D2E/DX2 analytically ! ! A18 A(8,3,9) 105.0041 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.9166 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.2342 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 110.4933 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 108.1991 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 108.1075 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.8034 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 65.8367 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,10) -171.892 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,11) -57.3876 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -174.9326 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,10) -52.6614 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,11) 61.843 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -55.1198 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,10) 67.1514 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,11) -178.3442 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -52.732 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) 71.1652 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -174.0646 calculate D2E/DX2 analytically ! ! D13 D(10,2,3,4) -174.0646 calculate D2E/DX2 analytically ! ! D14 D(10,2,3,8) -50.1673 calculate D2E/DX2 analytically ! ! D15 D(10,2,3,9) 64.6029 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) 71.1652 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,8) -164.9375 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,9) -50.1673 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -174.9326 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -55.1198 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 65.8367 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) 61.843 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) -178.3442 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -57.3876 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) -52.6614 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,6) 67.1514 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,7) -171.892 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.011388 -0.035120 0.000332 2 6 0 0.011587 -0.002093 1.527740 3 6 0 1.419205 -0.009419 2.138020 4 6 0 2.297826 -1.149227 1.625254 5 1 0 3.250641 -1.154414 2.160306 6 1 0 1.815433 -2.120671 1.776343 7 1 0 2.507436 -1.021423 0.558170 8 1 0 1.897588 0.955806 1.955490 9 17 0 1.308478 -0.146397 3.959681 10 17 0 -0.894880 1.493002 2.068555 11 1 0 -0.561310 -0.841126 1.929783 12 1 0 0.417497 -0.985006 -0.362615 13 1 0 -1.010631 0.062467 -0.373988 14 1 0 0.607207 0.784884 -0.414191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527765 0.000000 3 C 2.559749 1.534237 0.000000 4 C 3.018179 2.559749 1.527765 0.000000 5 H 4.051057 3.495633 2.160015 1.092777 0.000000 6 H 3.279987 2.793570 2.178346 1.095096 1.772259 7 H 2.741210 2.865024 2.168945 1.094960 1.771124 8 H 2.891769 2.158133 1.092624 2.168043 2.515100 9 Cl 4.167885 2.759907 1.830157 2.726541 2.832992 10 Cl 2.726541 1.830157 2.759907 4.167885 4.919611 11 H 2.168043 1.092624 2.158133 2.891769 3.831744 12 H 1.094960 2.168945 2.865024 2.741210 3.797438 13 H 1.092777 2.160015 3.495633 4.051057 5.105084 14 H 1.095096 2.178346 2.793570 3.279987 4.168531 6 7 8 9 10 6 H 0.000000 7 H 1.780775 0.000000 8 H 3.082784 2.496769 0.000000 9 Cl 2.986926 3.711259 2.361924 0.000000 10 Cl 4.526568 4.492144 2.845917 3.334483 0.000000 11 H 2.703643 3.366160 3.045621 2.845917 2.361924 12 H 2.796266 2.284079 3.366160 4.492144 3.711259 13 H 4.168531 3.797438 3.831744 4.919611 2.832992 14 H 3.834123 2.796266 2.703643 4.526568 2.986926 11 12 13 14 11 H 0.000000 12 H 2.496769 0.000000 13 H 2.515100 1.771124 0.000000 14 H 3.082784 1.780775 1.772259 0.000000 Stoichiometry C4H8Cl2 Framework group C2[X(C4H8Cl2)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125752 -1.503841 1.638116 2 6 0 -0.373579 -0.670007 0.382183 3 6 0 0.373579 0.670007 0.382183 4 6 0 0.125752 1.503841 1.638116 5 1 0 0.609499 2.478706 1.539169 6 1 0 -0.944739 1.668110 1.800286 7 1 0 0.543518 1.004411 2.518445 8 1 0 1.442453 0.488142 0.247049 9 17 0 -0.125752 1.662492 -1.072161 10 17 0 0.125752 -1.662492 -1.072161 11 1 0 -1.442453 -0.488142 0.247049 12 1 0 -0.543518 -1.004411 2.518445 13 1 0 -0.609499 -2.478706 1.539169 14 1 0 0.944739 -1.668110 1.800286 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7604053 1.7365249 1.1235951 Standard basis: 6-31G(d) (6D, 7F) There are 57 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted cartesian basis functions of B symmetry. There are 57 symmetry adapted basis functions of A symmetry. There are 57 symmetry adapted basis functions of B symmetry. 114 basis functions, 248 primitive gaussians, 114 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 368.5233698884 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 4.00D+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= 114 RedAO= T EigKep= 3.27D-03 NBF= 57 57 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 57 57 Initial guess from the checkpoint file: "/scratch/webmo-13362/385182/Gau-23522.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=32306658. 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) = -1077.64854243 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 114 NOA= 33 NOB= 33 NVA= 81 NVB= 81 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32251902. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 1.11D-14 4.17D-09 XBig12= 5.10D+01 3.49D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.11D-14 4.17D-09 XBig12= 7.58D+00 6.03D-01. 24 vectors produced by pass 2 Test12= 1.11D-14 4.17D-09 XBig12= 2.68D-01 8.28D-02. 24 vectors produced by pass 3 Test12= 1.11D-14 4.17D-09 XBig12= 2.04D-03 6.11D-03. 24 vectors produced by pass 4 Test12= 1.11D-14 4.17D-09 XBig12= 5.91D-06 3.74D-04. 23 vectors produced by pass 5 Test12= 1.11D-14 4.17D-09 XBig12= 8.08D-09 1.59D-05. 6 vectors produced by pass 6 Test12= 1.11D-14 4.17D-09 XBig12= 9.27D-12 5.50D-07. 3 vectors produced by pass 7 Test12= 1.11D-14 4.17D-09 XBig12= 1.39D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 152 with 24 vectors. Isotropic polarizability for W= 0.000000 62.30 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) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53194-101.53194 -10.26748 -10.26727 -10.20409 Alpha occ. eigenvalues -- -10.20409 -9.44849 -9.44848 -7.21240 -7.21240 Alpha occ. eigenvalues -- -7.20268 -7.20268 -7.20249 -7.20247 -0.88818 Alpha occ. eigenvalues -- -0.83411 -0.76889 -0.73193 -0.66002 -0.59019 Alpha occ. eigenvalues -- -0.48694 -0.48153 -0.45356 -0.43940 -0.41029 Alpha occ. eigenvalues -- -0.40453 -0.37657 -0.37141 -0.37068 -0.30419 Alpha occ. eigenvalues -- -0.30257 -0.29484 -0.28815 Alpha virt. eigenvalues -- 0.00281 0.03147 0.08288 0.11088 0.12756 Alpha virt. eigenvalues -- 0.13972 0.14858 0.15005 0.16678 0.17502 Alpha virt. eigenvalues -- 0.19200 0.21390 0.22671 0.36205 0.40601 Alpha virt. eigenvalues -- 0.42324 0.43984 0.44081 0.46099 0.47338 Alpha virt. eigenvalues -- 0.50014 0.50697 0.52836 0.53143 0.56713 Alpha virt. eigenvalues -- 0.60459 0.61049 0.62012 0.62708 0.71036 Alpha virt. eigenvalues -- 0.71634 0.79814 0.81946 0.86076 0.86224 Alpha virt. eigenvalues -- 0.86484 0.87604 0.87894 0.88391 0.88948 Alpha virt. eigenvalues -- 0.90498 0.90823 0.92050 0.94669 0.97132 Alpha virt. eigenvalues -- 0.97548 1.00140 1.05355 1.06236 1.10127 Alpha virt. eigenvalues -- 1.15187 1.21692 1.29905 1.44174 1.48030 Alpha virt. eigenvalues -- 1.49884 1.65818 1.68817 1.70557 1.84038 Alpha virt. eigenvalues -- 1.90244 1.93029 1.94053 1.96854 2.06990 Alpha virt. eigenvalues -- 2.09800 2.21235 2.21378 2.27415 2.30257 Alpha virt. eigenvalues -- 2.35731 2.38418 2.57881 2.59433 2.67527 Alpha virt. eigenvalues -- 4.06013 4.20451 4.26946 4.28078 4.34695 Alpha virt. eigenvalues -- 4.49037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150427 0.330018 -0.036396 -0.004587 0.000157 -0.001313 2 C 0.330018 5.167214 0.310845 -0.036396 0.004415 -0.004307 3 C -0.036396 0.310845 5.167214 0.330018 -0.028250 -0.036253 4 C -0.004587 -0.036396 0.330018 5.150427 0.377855 0.376319 5 H 0.000157 0.004415 -0.028250 0.377855 0.523310 -0.027058 6 H -0.001313 -0.004307 -0.036253 0.376319 -0.027058 0.542507 7 H 0.002515 -0.005350 -0.025880 0.358263 -0.026710 -0.028460 8 H -0.003519 -0.044443 0.370086 -0.041296 -0.003492 0.004891 9 Cl 0.005259 -0.063150 0.252334 -0.065211 -0.001582 0.000345 10 Cl -0.065211 0.252334 -0.063150 0.005259 -0.000127 -0.000006 11 H -0.041296 0.370086 -0.044443 -0.003519 -0.000153 0.004047 12 H 0.358263 -0.025880 -0.005350 0.002515 0.000065 0.000888 13 H 0.377855 -0.028250 0.004415 0.000157 -0.000002 -0.000050 14 H 0.376319 -0.036253 -0.004307 -0.001313 -0.000050 0.000162 7 8 9 10 11 12 1 C 0.002515 -0.003519 0.005259 -0.065211 -0.041296 0.358263 2 C -0.005350 -0.044443 -0.063150 0.252334 0.370086 -0.025880 3 C -0.025880 0.370086 0.252334 -0.063150 -0.044443 -0.005350 4 C 0.358263 -0.041296 -0.065211 0.005259 -0.003519 0.002515 5 H -0.026710 -0.003492 -0.001582 -0.000127 -0.000153 0.000065 6 H -0.028460 0.004891 0.000345 -0.000006 0.004047 0.000888 7 H 0.557146 -0.001823 0.005221 -0.000086 0.000110 0.000467 8 H -0.001823 0.553583 -0.046971 0.000765 0.005900 0.000110 9 Cl 0.005221 -0.046971 16.992268 -0.002578 0.000765 -0.000086 10 Cl -0.000086 0.000765 -0.002578 16.992268 -0.046971 0.005221 11 H 0.000110 0.005900 0.000765 -0.046971 0.553583 -0.001823 12 H 0.000467 0.000110 -0.000086 0.005221 -0.001823 0.557146 13 H 0.000065 -0.000153 -0.000127 -0.001582 -0.003492 -0.026710 14 H 0.000888 0.004047 -0.000006 0.000345 0.004891 -0.028460 13 14 1 C 0.377855 0.376319 2 C -0.028250 -0.036253 3 C 0.004415 -0.004307 4 C 0.000157 -0.001313 5 H -0.000002 -0.000050 6 H -0.000050 0.000162 7 H 0.000065 0.000888 8 H -0.000153 0.004047 9 Cl -0.000127 -0.000006 10 Cl -0.001582 0.000345 11 H -0.003492 0.004891 12 H -0.026710 -0.028460 13 H 0.523310 -0.027058 14 H -0.027058 0.542507 Mulliken charges: 1 1 C -0.448493 2 C -0.190882 3 C -0.190882 4 C -0.448493 5 H 0.181623 6 H 0.168287 7 H 0.163633 8 H 0.202313 9 Cl -0.076481 10 Cl -0.076481 11 H 0.202313 12 H 0.163633 13 H 0.181623 14 H 0.168287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065049 2 C 0.011431 3 C 0.011431 4 C 0.065049 9 Cl -0.076481 10 Cl -0.076481 APT charges: 1 1 C 0.003299 2 C 0.393734 3 C 0.393734 4 C 0.003299 5 H 0.006321 6 H 0.005630 7 H -0.006122 8 H -0.040272 9 Cl -0.362589 10 Cl -0.362589 11 H -0.040272 12 H -0.006122 13 H 0.006321 14 H 0.005630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009128 2 C 0.353462 3 C 0.353462 4 C 0.009128 9 Cl -0.362589 10 Cl -0.362589 Electronic spatial extent (au): = 1020.9371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.5574 Tot= 3.5574 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.9019 YY= -54.1964 ZZ= -51.0416 XY= 1.0852 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8114 YY= -2.4831 ZZ= 0.6717 XY= 1.0852 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.1033 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5252 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.7808 XYZ= 1.3443 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.7460 YYYY= -731.6152 ZZZZ= -497.6788 XXXY= -1.8365 XXXZ= 0.0000 YYYX= 1.7258 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -137.3156 XXZZ= -100.1214 YYZZ= -198.3658 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.2153 N-N= 3.685233698884D+02 E-N=-3.287694359146D+03 KE= 1.073230671874D+03 Symmetry A KE= 5.374557928586D+02 Symmetry B KE= 5.357748790158D+02 Exact polarizability: 48.190 -1.689 67.222 0.000 0.000 71.502 Approx polarizability: 72.097 -4.818 86.672 0.000 0.000 100.920 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.2542 -7.8389 -4.1926 0.0012 0.0021 0.0046 Low frequencies --- 78.3031 175.6204 237.8570 Diagonal vibrational polarizability: 0.9566618 4.7939407 6.1893253 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 78.3021 175.6164 237.8567 Red. masses -- 4.0051 8.5119 1.0734 Frc consts -- 0.0145 0.1547 0.0358 IR Inten -- 0.1973 0.0995 0.5897 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.06 0.00 0.16 0.13 -0.01 0.02 0.01 0.02 2 6 0.03 -0.02 0.07 0.03 -0.02 -0.10 -0.03 -0.02 0.00 3 6 -0.03 0.02 0.07 -0.03 0.02 -0.10 -0.03 -0.02 0.00 4 6 -0.25 0.06 0.00 -0.16 -0.13 -0.01 0.02 0.01 -0.02 5 1 -0.30 0.09 0.03 -0.37 -0.02 0.06 0.38 -0.15 0.09 6 1 -0.29 0.00 -0.16 -0.19 -0.38 0.02 0.05 0.38 -0.21 7 1 -0.35 0.13 0.09 -0.04 -0.11 -0.06 -0.31 -0.16 0.04 8 1 -0.01 0.06 0.22 -0.01 0.08 -0.07 -0.04 -0.06 -0.01 9 17 0.12 -0.06 -0.03 0.06 0.30 0.04 0.00 0.00 0.01 10 17 -0.12 0.06 -0.03 -0.06 -0.30 0.04 0.00 0.00 -0.01 11 1 0.01 -0.06 0.22 0.01 -0.08 -0.07 -0.04 -0.06 0.01 12 1 0.35 -0.13 0.09 0.04 0.11 -0.06 -0.31 -0.16 -0.04 13 1 0.30 -0.09 0.03 0.37 0.02 0.06 0.38 -0.15 -0.09 14 1 0.29 0.00 -0.16 0.19 0.38 0.02 0.05 0.38 0.21 4 5 6 A B B Frequencies -- 251.8794 314.6018 351.5200 Red. masses -- 1.4865 4.1465 2.5656 Frc consts -- 0.0556 0.2418 0.1868 IR Inten -- 0.1739 3.5987 0.9242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.11 0.06 -0.07 0.13 0.06 -0.04 -0.09 -0.07 2 6 0.00 0.01 -0.01 0.19 0.03 -0.04 0.16 0.10 0.01 3 6 0.00 -0.01 -0.01 0.19 0.03 0.04 0.16 0.10 -0.01 4 6 0.01 -0.11 0.06 -0.07 0.13 -0.06 -0.04 -0.09 0.07 5 1 -0.30 0.04 0.01 -0.11 0.14 -0.09 0.02 -0.08 0.39 6 1 -0.01 -0.43 0.29 -0.11 0.10 -0.34 -0.07 -0.10 -0.14 7 1 0.33 -0.03 -0.06 -0.25 0.28 0.11 -0.26 -0.30 0.05 8 1 0.00 -0.01 -0.01 0.22 0.15 0.10 0.18 0.23 -0.03 9 17 0.01 -0.04 -0.02 -0.04 -0.07 0.14 -0.04 0.00 -0.07 10 17 -0.01 0.04 -0.02 -0.04 -0.07 -0.14 -0.04 0.00 0.07 11 1 0.00 0.01 -0.01 0.22 0.15 -0.10 0.18 0.23 0.03 12 1 -0.33 0.03 -0.06 -0.25 0.28 -0.11 -0.26 -0.30 -0.05 13 1 0.30 -0.04 0.01 -0.11 0.14 0.09 0.02 -0.08 -0.39 14 1 0.01 0.43 0.29 -0.11 0.10 0.34 -0.07 -0.10 0.14 7 8 9 A B A Frequencies -- 358.1977 390.3538 431.2488 Red. masses -- 1.5881 4.0685 4.5956 Frc consts -- 0.1201 0.3653 0.5036 IR Inten -- 0.0188 5.3712 13.1502 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.14 0.05 -0.04 -0.11 0.23 -0.03 -0.08 0.22 2 6 0.00 0.02 -0.03 0.09 -0.14 0.11 0.09 -0.09 0.12 3 6 0.00 -0.02 -0.03 0.09 -0.14 -0.11 -0.09 0.09 0.12 4 6 -0.03 -0.14 0.05 -0.04 -0.11 -0.23 0.03 0.08 0.22 5 1 0.23 -0.24 0.31 -0.16 -0.06 -0.24 0.19 0.01 0.26 6 1 -0.02 0.08 -0.14 -0.09 -0.22 -0.39 0.08 0.23 0.37 7 1 -0.32 -0.37 0.05 -0.12 0.01 -0.14 0.07 -0.06 0.12 8 1 0.00 -0.02 -0.02 0.08 -0.11 -0.18 -0.08 0.22 0.10 9 17 -0.01 -0.02 -0.01 -0.01 0.10 -0.01 0.00 0.07 -0.14 10 17 0.01 0.02 -0.01 -0.01 0.10 0.01 0.00 -0.07 -0.14 11 1 0.00 0.02 -0.02 0.08 -0.11 0.18 0.08 -0.22 0.10 12 1 0.32 0.37 0.05 -0.12 0.01 0.14 -0.07 0.06 0.12 13 1 -0.23 0.24 0.31 -0.16 -0.06 0.24 -0.19 -0.01 0.26 14 1 0.02 -0.08 -0.14 -0.09 -0.22 0.39 -0.08 -0.23 0.37 10 11 12 B A A Frequencies -- 679.3263 693.7346 863.5821 Red. masses -- 3.9735 3.0294 2.1962 Frc consts -- 1.0804 0.8590 0.9650 IR Inten -- 25.6199 28.6532 13.1630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.11 0.02 -0.01 -0.03 0.03 0.10 -0.05 2 6 -0.09 0.21 0.20 0.20 -0.12 -0.13 0.11 0.13 0.11 3 6 -0.09 0.21 -0.20 -0.20 0.12 -0.13 -0.11 -0.13 0.11 4 6 -0.01 -0.04 -0.11 -0.02 0.01 -0.03 -0.03 -0.10 -0.05 5 1 -0.02 0.01 0.23 0.18 -0.08 -0.01 0.17 -0.24 -0.48 6 1 0.00 -0.14 0.04 0.06 0.20 0.32 0.04 0.20 0.13 7 1 0.06 -0.38 -0.34 0.17 -0.19 -0.24 0.13 0.10 -0.02 8 1 -0.10 0.10 -0.16 -0.15 0.30 -0.02 -0.08 -0.04 0.20 9 17 0.03 -0.05 0.07 0.04 -0.03 0.06 0.00 0.01 -0.01 10 17 0.03 -0.05 -0.07 -0.04 0.03 0.06 0.00 -0.01 -0.01 11 1 -0.10 0.10 0.16 0.15 -0.30 -0.02 0.08 0.04 0.20 12 1 0.06 -0.38 0.34 -0.17 0.19 -0.24 -0.13 -0.10 -0.02 13 1 -0.02 0.01 -0.23 -0.18 0.08 -0.01 -0.17 0.24 -0.48 14 1 0.00 -0.14 -0.04 -0.06 -0.20 0.32 -0.04 -0.20 0.13 13 14 15 B A B Frequencies -- 968.6357 1018.1356 1091.0456 Red. masses -- 1.3951 1.9270 1.3872 Frc consts -- 0.7712 1.1769 0.9729 IR Inten -- 3.6889 17.6825 28.6729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 0.08 0.00 0.01 0.14 -0.01 -0.09 -0.06 2 6 0.02 0.03 -0.08 0.03 0.06 -0.13 -0.01 0.05 0.06 3 6 0.02 0.03 0.08 -0.03 -0.06 -0.13 -0.01 0.05 -0.06 4 6 -0.05 -0.05 -0.08 0.00 -0.01 0.14 -0.01 -0.09 0.06 5 1 0.19 -0.18 -0.21 -0.05 -0.02 -0.25 0.03 -0.15 -0.40 6 1 0.04 0.17 0.24 -0.01 0.15 -0.06 0.01 0.19 -0.07 7 1 0.19 -0.11 -0.22 -0.09 0.36 0.38 0.00 0.30 0.26 8 1 0.09 0.27 0.32 -0.05 -0.06 -0.27 0.00 0.25 -0.19 9 17 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 10 17 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.00 11 1 0.09 0.27 -0.32 0.05 0.06 -0.27 0.00 0.25 0.19 12 1 0.19 -0.11 0.22 0.09 -0.36 0.38 0.00 0.30 -0.26 13 1 0.19 -0.18 0.21 0.05 0.02 -0.25 0.03 -0.15 0.40 14 1 0.04 0.17 -0.24 0.01 -0.15 -0.06 0.01 0.19 0.07 16 17 18 B A A Frequencies -- 1102.1695 1105.8823 1176.5269 Red. masses -- 2.7267 1.8175 1.9950 Frc consts -- 1.9516 1.3096 1.6270 IR Inten -- 0.3594 0.1236 3.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.08 0.08 0.10 -0.06 0.03 0.02 0.09 0.01 2 6 -0.07 0.13 -0.18 -0.10 0.08 -0.09 -0.13 -0.15 -0.01 3 6 -0.07 0.13 0.18 0.10 -0.08 -0.09 0.13 0.15 -0.01 4 6 0.11 -0.08 -0.08 -0.10 0.06 0.03 -0.02 -0.09 0.01 5 1 -0.14 0.03 -0.12 0.15 -0.05 0.08 0.08 -0.16 -0.33 6 1 0.01 -0.28 -0.50 -0.01 0.22 0.43 0.02 0.19 -0.01 7 1 -0.13 0.06 0.11 0.16 -0.11 -0.18 0.11 0.20 0.10 8 1 -0.13 -0.08 0.07 0.12 -0.23 0.25 0.20 0.35 0.24 9 17 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 17 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.13 -0.08 -0.07 -0.12 0.23 0.25 -0.20 -0.35 0.24 12 1 -0.13 0.06 -0.11 -0.16 0.11 -0.18 -0.11 -0.20 0.10 13 1 -0.14 0.03 0.12 -0.15 0.05 0.08 -0.08 0.16 -0.33 14 1 0.01 -0.28 0.50 0.01 -0.22 0.43 -0.02 -0.19 -0.01 19 20 21 B A B Frequencies -- 1254.4175 1305.5204 1337.6197 Red. masses -- 1.2124 1.2025 1.2941 Frc consts -- 1.1240 1.2075 1.3642 IR Inten -- 33.5823 27.8044 3.0439 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.02 -0.05 0.01 0.01 0.06 0.00 -0.01 2 6 -0.03 -0.06 -0.05 0.05 -0.01 -0.05 -0.05 -0.04 0.07 3 6 -0.03 -0.06 0.05 -0.05 0.01 -0.05 -0.05 -0.04 -0.07 4 6 0.02 0.03 -0.02 0.05 -0.01 0.01 0.06 0.00 0.01 5 1 -0.02 0.05 0.10 -0.10 0.08 0.03 -0.12 0.10 0.08 6 1 0.00 -0.08 0.01 0.02 -0.06 -0.15 0.03 -0.07 -0.10 7 1 -0.06 -0.09 -0.05 -0.07 0.03 0.09 -0.12 0.04 0.11 8 1 -0.01 0.54 -0.41 0.01 -0.19 0.63 0.10 0.35 0.53 9 17 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 17 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.54 0.41 -0.01 0.19 0.63 0.10 0.35 -0.53 12 1 -0.06 -0.09 0.05 0.07 -0.03 0.09 -0.12 0.04 -0.11 13 1 -0.02 0.05 -0.10 0.10 -0.08 0.03 -0.12 0.10 -0.08 14 1 0.00 -0.08 -0.01 -0.02 0.06 -0.15 0.03 -0.07 0.10 22 23 24 A B A Frequencies -- 1391.0886 1437.1118 1443.5597 Red. masses -- 1.3444 1.2369 1.2180 Frc consts -- 1.5328 1.5052 1.4955 IR Inten -- 2.9403 4.1146 5.2100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.00 0.01 -0.05 0.08 0.02 -0.05 0.08 2 6 -0.01 0.11 -0.03 0.00 0.01 -0.01 0.00 0.00 -0.01 3 6 0.01 -0.11 -0.03 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.03 0.03 0.00 0.01 -0.05 -0.08 -0.02 0.05 0.08 5 1 0.00 0.05 0.05 -0.11 0.06 0.39 0.13 -0.08 -0.34 6 1 0.00 -0.12 0.00 0.10 0.20 0.31 -0.11 -0.18 -0.36 7 1 -0.09 -0.05 0.02 -0.09 0.34 0.20 0.17 -0.31 -0.22 8 1 0.15 0.64 0.14 -0.01 -0.03 -0.04 0.00 -0.02 0.02 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.15 -0.64 0.14 -0.01 -0.03 0.04 0.00 0.02 0.02 12 1 0.09 0.05 0.02 -0.09 0.34 -0.20 -0.17 0.31 -0.22 13 1 0.00 -0.05 0.05 -0.11 0.06 -0.39 -0.13 0.08 -0.34 14 1 0.00 0.12 0.00 0.10 0.20 -0.31 0.11 0.18 -0.36 25 26 27 B A B Frequencies -- 1513.6724 1519.1732 1526.9024 Red. masses -- 1.0419 1.0538 1.0433 Frc consts -- 1.4064 1.4329 1.4331 IR Inten -- 12.9065 0.0192 8.6008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.00 0.03 0.02 0.02 -0.03 -0.02 2 6 -0.01 -0.01 0.00 0.00 0.03 0.00 0.01 -0.01 -0.01 3 6 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.01 -0.01 0.01 4 6 -0.03 -0.01 0.01 0.00 -0.03 0.02 0.02 -0.03 0.02 5 1 0.10 -0.04 0.30 -0.30 0.14 0.15 -0.43 0.19 -0.06 6 1 -0.06 0.09 -0.37 0.03 0.43 -0.26 0.07 0.44 -0.09 7 1 0.45 0.19 -0.09 0.29 -0.05 -0.14 0.06 -0.22 -0.13 8 1 0.00 0.06 0.02 0.01 0.06 -0.02 0.00 -0.01 -0.03 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.06 -0.02 -0.01 -0.06 -0.02 0.00 -0.01 0.03 12 1 0.45 0.19 0.09 -0.29 0.05 -0.14 0.06 -0.22 0.13 13 1 0.10 -0.04 -0.30 0.30 -0.14 0.15 -0.43 0.19 0.06 14 1 -0.06 0.09 0.37 -0.03 -0.43 -0.26 0.07 0.44 0.09 28 29 30 A B A Frequencies -- 1534.6758 3062.3706 3066.7953 Red. masses -- 1.0430 1.0363 1.0357 Frc consts -- 1.4473 5.7262 5.7394 IR Inten -- 1.5754 1.1325 22.9086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.01 -0.01 0.03 0.01 -0.01 0.03 2 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.01 0.01 -0.01 -0.03 -0.01 0.01 0.03 5 1 -0.31 0.13 -0.31 0.14 0.27 -0.04 -0.15 -0.29 0.04 6 1 0.07 0.15 0.20 -0.42 0.06 0.06 0.45 -0.07 -0.06 7 1 -0.32 -0.33 -0.02 0.18 -0.22 0.37 -0.17 0.20 -0.34 8 1 0.01 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 12 1 0.32 0.33 -0.02 0.18 -0.22 -0.37 0.17 -0.20 -0.34 13 1 0.31 -0.13 -0.31 0.14 0.27 0.04 0.15 0.29 0.04 14 1 -0.07 -0.15 0.20 -0.42 0.06 -0.06 -0.45 0.07 -0.06 31 32 33 A B B Frequencies -- 3112.2062 3120.9096 3137.8598 Red. masses -- 1.0868 1.0936 1.0974 Frc consts -- 6.2020 6.2756 6.3661 IR Inten -- 0.2062 0.1616 34.1623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.04 -0.01 -0.02 -0.03 0.04 0.03 2 6 0.06 -0.01 0.01 -0.05 0.01 -0.01 -0.03 0.01 0.00 3 6 -0.06 0.01 0.01 -0.05 0.01 0.01 -0.03 0.01 0.00 4 6 0.02 0.00 0.01 0.04 -0.01 0.02 -0.03 0.04 -0.03 5 1 -0.02 -0.06 0.01 0.00 -0.03 0.01 -0.12 -0.22 0.02 6 1 -0.15 0.02 0.02 -0.32 0.04 0.05 0.30 -0.04 -0.05 7 1 -0.04 0.06 -0.10 -0.11 0.14 -0.24 0.16 -0.19 0.34 8 1 0.66 -0.11 -0.09 0.54 -0.08 -0.07 0.39 -0.06 -0.06 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.66 0.11 -0.09 0.54 -0.08 0.07 0.39 -0.06 0.06 12 1 0.04 -0.06 -0.10 -0.11 0.14 0.24 0.16 -0.19 -0.34 13 1 0.02 0.06 0.01 0.00 -0.03 -0.01 -0.12 -0.22 -0.02 14 1 0.15 -0.02 0.02 -0.32 0.04 -0.05 0.30 -0.04 0.05 34 35 36 A B A Frequencies -- 3138.0812 3152.2523 3152.4026 Red. masses -- 1.1020 1.1013 1.1020 Frc consts -- 6.3936 6.4477 6.4522 IR Inten -- 7.8855 23.6555 1.8742 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.03 -0.05 -0.04 -0.01 0.04 0.05 0.02 2 6 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 3 6 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 4 6 -0.05 0.03 -0.03 -0.05 -0.04 0.01 -0.04 -0.05 0.02 5 1 -0.03 -0.02 0.00 0.26 0.52 -0.06 0.28 0.56 -0.06 6 1 0.44 -0.06 -0.07 0.33 -0.06 -0.05 0.24 -0.05 -0.03 7 1 0.19 -0.24 0.41 -0.04 0.03 -0.05 -0.09 0.09 -0.16 8 1 0.19 -0.03 -0.03 0.19 -0.03 -0.03 0.07 -0.01 -0.01 9 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.19 0.03 -0.03 0.19 -0.03 0.03 -0.07 0.01 -0.01 12 1 -0.19 0.24 0.41 -0.04 0.03 0.05 0.09 -0.09 -0.16 13 1 0.03 0.02 0.00 0.26 0.52 0.06 -0.28 -0.56 -0.06 14 1 -0.44 0.06 -0.07 0.33 -0.06 0.05 -0.24 0.05 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 17 and mass 34.96885 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 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 126.00031 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 653.795727 1039.283234 1606.220247 X -0.006326 0.000000 0.999980 Y 0.999980 0.000000 0.006326 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13248 0.08334 0.05392 Rotational constants (GHZ): 2.76041 1.73652 1.12360 Zero-point vibrational energy 302028.6 (Joules/Mol) 72.18656 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.66 252.67 342.22 362.40 452.64 (Kelvin) 505.76 515.37 561.63 620.47 977.40 998.13 1242.50 1393.65 1464.87 1569.77 1585.77 1591.12 1692.76 1804.82 1878.35 1924.53 2001.46 2067.68 2076.96 2177.83 2185.75 2196.87 2208.05 4406.06 4412.43 4477.76 4490.29 4514.67 4514.99 4535.38 4535.60 Zero-point correction= 0.115037 (Hartree/Particle) Thermal correction to Energy= 0.122487 Thermal correction to Enthalpy= 0.123431 Thermal correction to Gibbs Free Energy= 0.083405 Sum of electronic and zero-point Energies= -1077.533506 Sum of electronic and thermal Energies= -1077.526056 Sum of electronic and thermal Enthalpies= -1077.525112 Sum of electronic and thermal Free Energies= -1077.565137 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 76.862 26.122 84.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.407 Rotational 0.889 2.981 27.103 Vibrational 75.084 20.160 16.732 Vibration 1 0.600 1.964 3.933 Vibration 2 0.628 1.872 2.375 Vibration 3 0.656 1.783 1.819 Vibration 4 0.664 1.760 1.717 Vibration 5 0.702 1.646 1.338 Vibration 6 0.728 1.572 1.159 Vibration 7 0.733 1.558 1.130 Vibration 8 0.758 1.491 0.999 Vibration 9 0.792 1.402 0.855 Q Log10(Q) Ln(Q) Total Bot 0.432976D-38 -38.363537 -88.335307 Total V=0 0.354419D+15 14.549517 33.501501 Vib (Bot) 0.416528D-51 -51.380356 -118.307642 Vib (Bot) 1 0.263080D+01 0.420088 0.967289 Vib (Bot) 2 0.114540D+01 0.058958 0.135755 Vib (Bot) 3 0.825168D+00 -0.083458 -0.192169 Vib (Bot) 4 0.774170D+00 -0.111164 -0.255964 Vib (Bot) 5 0.599441D+00 -0.222254 -0.511758 Vib (Bot) 6 0.524344D+00 -0.280384 -0.645608 Vib (Bot) 7 0.512316D+00 -0.290462 -0.668814 Vib (Bot) 8 0.459802D+00 -0.337429 -0.776958 Vib (Bot) 9 0.403639D+00 -0.394007 -0.907234 Vib (V=0) 0.340955D+02 1.532697 3.529166 Vib (V=0) 1 0.317789D+01 0.502139 1.156219 Vib (V=0) 2 0.174978D+01 0.242983 0.559489 Vib (V=0) 3 0.146483D+01 0.165788 0.381741 Vib (V=0) 4 0.142160D+01 0.152776 0.351780 Vib (V=0) 5 0.128060D+01 0.107412 0.247325 Vib (V=0) 6 0.122452D+01 0.087968 0.202553 Vib (V=0) 7 0.121587D+01 0.084886 0.195458 Vib (V=0) 8 0.117928D+01 0.071616 0.164902 Vib (V=0) 9 0.114259D+01 0.057891 0.133299 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.555920D+08 7.745013 17.833551 Rotational 0.186985D+06 5.271807 12.138784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018623 -0.000016900 -0.000021706 2 6 -0.000041989 0.000018919 0.000006714 3 6 0.000021726 0.000008135 0.000040347 4 6 0.000003782 -0.000013014 -0.000030330 5 1 -0.000009686 -0.000004121 0.000007050 6 1 -0.000005286 0.000007512 0.000002670 7 1 -0.000007312 -0.000004244 0.000007835 8 1 -0.000005645 -0.000010212 0.000002632 9 17 0.000001185 -0.000005940 -0.000018155 10 17 0.000011358 -0.000010807 -0.000010977 11 1 0.000006104 0.000009599 -0.000003699 12 1 0.000002459 0.000010724 0.000003437 13 1 0.000004658 0.000010835 0.000004629 14 1 0.000000023 -0.000000486 0.000009553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041989 RMS 0.000014081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030668 RMS 0.000008749 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 --- 0.00291 0.00369 0.00444 0.03381 0.03972 Eigenvalues --- 0.04683 0.04694 0.04695 0.04907 0.05447 Eigenvalues --- 0.05458 0.08322 0.08958 0.12747 0.12875 Eigenvalues --- 0.13455 0.14228 0.14341 0.15517 0.15925 Eigenvalues --- 0.18090 0.18270 0.20168 0.23565 0.26591 Eigenvalues --- 0.28469 0.29777 0.32556 0.34028 0.34243 Eigenvalues --- 0.34328 0.34590 0.34637 0.35111 0.35141 Eigenvalues --- 0.35463 Angle between quadratic step and forces= 66.08 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026591 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.91D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88706 0.00000 0.00000 0.00003 0.00003 2.88709 R2 2.06918 -0.00001 0.00000 -0.00004 -0.00004 2.06914 R3 2.06505 0.00000 0.00000 -0.00001 -0.00001 2.06504 R4 2.06943 -0.00001 0.00000 -0.00002 -0.00002 2.06941 R5 2.89929 0.00001 0.00000 0.00010 0.00010 2.89939 R6 3.45849 -0.00002 0.00000 -0.00016 -0.00016 3.45834 R7 2.06476 -0.00001 0.00000 -0.00003 -0.00003 2.06473 R8 2.88706 0.00000 0.00000 0.00003 0.00003 2.88709 R9 2.06476 -0.00001 0.00000 -0.00003 -0.00003 2.06473 R10 3.45849 -0.00002 0.00000 -0.00016 -0.00016 3.45834 R11 2.06505 0.00000 0.00000 -0.00001 -0.00001 2.06504 R12 2.06943 -0.00001 0.00000 -0.00002 -0.00002 2.06941 R13 2.06918 -0.00001 0.00000 -0.00004 -0.00004 2.06914 A1 1.92847 0.00000 0.00000 0.00003 0.00003 1.92850 A2 1.91841 -0.00001 0.00000 -0.00005 -0.00005 1.91836 A3 1.94140 -0.00001 0.00000 -0.00008 -0.00008 1.94132 A4 1.88683 0.00001 0.00000 0.00009 0.00009 1.88692 A5 1.89898 0.00000 0.00000 0.00004 0.00004 1.89901 A6 1.88843 0.00000 0.00000 -0.00001 -0.00001 1.88842 A7 1.97980 -0.00003 0.00000 -0.00010 -0.00010 1.97970 A8 1.88918 0.00001 0.00000 0.00005 0.00005 1.88923 A9 1.92966 0.00001 0.00000 0.00002 0.00002 1.92967 A10 1.91854 0.00001 0.00000 0.00004 0.00004 1.91858 A11 1.90819 0.00001 0.00000 -0.00004 -0.00004 1.90814 A12 1.83267 0.00000 0.00000 0.00005 0.00005 1.83272 A13 1.97980 -0.00003 0.00000 -0.00010 -0.00010 1.97970 A14 1.90819 0.00001 0.00000 -0.00004 -0.00004 1.90814 A15 1.91854 0.00001 0.00000 0.00004 0.00004 1.91858 A16 1.92966 0.00001 0.00000 0.00002 0.00002 1.92967 A17 1.88918 0.00001 0.00000 0.00005 0.00005 1.88923 A18 1.83267 0.00000 0.00000 0.00005 0.00005 1.83272 A19 1.91841 -0.00001 0.00000 -0.00005 -0.00005 1.91836 A20 1.94140 -0.00001 0.00000 -0.00008 -0.00008 1.94132 A21 1.92847 0.00000 0.00000 0.00003 0.00003 1.92850 A22 1.88843 0.00000 0.00000 -0.00001 -0.00001 1.88842 A23 1.88683 0.00001 0.00000 0.00009 0.00009 1.88692 A24 1.89898 0.00000 0.00000 0.00004 0.00004 1.89901 D1 1.14907 -0.00001 0.00000 -0.00003 -0.00003 1.14903 D2 -3.00008 0.00000 0.00000 -0.00002 -0.00002 -3.00010 D3 -1.00160 0.00000 0.00000 0.00008 0.00008 -1.00152 D4 -3.05315 0.00000 0.00000 0.00006 0.00006 -3.05309 D5 -0.91911 0.00000 0.00000 0.00008 0.00008 -0.91904 D6 1.07936 0.00001 0.00000 0.00018 0.00018 1.07954 D7 -0.96202 -0.00001 0.00000 -0.00004 -0.00004 -0.96206 D8 1.17201 0.00000 0.00000 -0.00002 -0.00002 1.17199 D9 -3.11269 0.00000 0.00000 0.00008 0.00008 -3.11262 D10 -0.92035 0.00000 0.00000 0.00045 0.00045 -0.91990 D11 1.24207 0.00000 0.00000 0.00037 0.00037 1.24244 D12 -3.03800 0.00001 0.00000 0.00043 0.00043 -3.03757 D13 -3.03800 0.00001 0.00000 0.00043 0.00043 -3.03757 D14 -0.87558 0.00000 0.00000 0.00034 0.00034 -0.87524 D15 1.12753 0.00001 0.00000 0.00040 0.00040 1.12794 D16 1.24207 0.00000 0.00000 0.00037 0.00037 1.24244 D17 -2.87870 -0.00001 0.00000 0.00029 0.00029 -2.87842 D18 -0.87558 0.00000 0.00000 0.00034 0.00034 -0.87524 D19 -3.05315 0.00000 0.00000 0.00006 0.00006 -3.05309 D20 -0.96202 -0.00001 0.00000 -0.00004 -0.00004 -0.96206 D21 1.14907 -0.00001 0.00000 -0.00003 -0.00003 1.14903 D22 1.07936 0.00001 0.00000 0.00018 0.00018 1.07954 D23 -3.11269 0.00000 0.00000 0.00008 0.00008 -3.11262 D24 -1.00160 0.00000 0.00000 0.00008 0.00008 -1.00152 D25 -0.91911 0.00000 0.00000 0.00008 0.00008 -0.91904 D26 1.17201 0.00000 0.00000 -0.00002 -0.00002 1.17199 D27 -3.00008 0.00000 0.00000 -0.00002 -0.00002 -3.00010 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-1.781554D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 -DE/DX = 0.0 ! ! R2 R(1,12) 1.095 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0928 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5342 -DE/DX = 0.0 ! ! R6 R(2,10) 1.8302 -DE/DX = 0.0 ! ! R7 R(2,11) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5278 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0926 -DE/DX = 0.0 ! ! R10 R(3,9) 1.8302 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0928 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0951 -DE/DX = 0.0 ! ! R13 R(4,7) 1.095 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.4933 -DE/DX = 0.0 ! ! A2 A(2,1,13) 109.9166 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2342 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.1075 -DE/DX = 0.0 ! ! A5 A(12,1,14) 108.8034 -DE/DX = 0.0 ! ! A6 A(13,1,14) 108.1991 -DE/DX = 0.0 ! ! A7 A(1,2,3) 113.4343 -DE/DX = 0.0 ! ! A8 A(1,2,10) 108.2418 -DE/DX = 0.0 ! ! A9 A(1,2,11) 110.5611 -DE/DX = 0.0 ! ! A10 A(3,2,10) 109.9242 -DE/DX = 0.0 ! ! A11 A(3,2,11) 109.3311 -DE/DX = 0.0 ! ! A12 A(10,2,11) 105.0041 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.4343 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.3311 -DE/DX = 0.0 ! ! A15 A(2,3,9) 109.9242 -DE/DX = 0.0 ! ! A16 A(4,3,8) 110.5611 -DE/DX = 0.0 ! ! A17 A(4,3,9) 108.2418 -DE/DX = 0.0 ! ! A18 A(8,3,9) 105.0041 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.9166 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.2342 -DE/DX = 0.0 ! ! A21 A(3,4,7) 110.4933 -DE/DX = 0.0 ! ! A22 A(5,4,6) 108.1991 -DE/DX = 0.0 ! ! A23 A(5,4,7) 108.1075 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.8034 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 65.8367 -DE/DX = 0.0 ! ! D2 D(12,1,2,10) -171.892 -DE/DX = 0.0 ! ! D3 D(12,1,2,11) -57.3876 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -174.9326 -DE/DX = 0.0 ! ! D5 D(13,1,2,10) -52.6614 -DE/DX = 0.0 ! ! D6 D(13,1,2,11) 61.843 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -55.1198 -DE/DX = 0.0 ! ! D8 D(14,1,2,10) 67.1514 -DE/DX = 0.0 ! ! D9 D(14,1,2,11) -178.3442 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -52.732 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) 71.1652 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -174.0646 -DE/DX = 0.0 ! ! D13 D(10,2,3,4) -174.0646 -DE/DX = 0.0 ! ! D14 D(10,2,3,8) -50.1673 -DE/DX = 0.0 ! ! D15 D(10,2,3,9) 64.6029 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) 71.1652 -DE/DX = 0.0 ! ! D17 D(11,2,3,8) -164.9375 -DE/DX = 0.0 ! ! D18 D(11,2,3,9) -50.1673 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -174.9326 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -55.1198 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 65.8367 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) 61.843 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) -178.3442 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -57.3876 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) -52.6614 -DE/DX = 0.0 ! ! D26 D(9,3,4,6) 67.1514 -DE/DX = 0.0 ! ! D27 D(9,3,4,7) -171.892 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C4H8Cl2\BESSELMAN\23-Jun-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H8Cl2 C2 (2S,3S)-2,3-dichlorobutane\\0,1\C,0.011388493,-0.03511 96014,0.0003322811\C,0.0115873849,-0.0020926235,1.527739913\C,1.419204 9483,-0.0094192306,2.1380195345\C,2.2978263524,-1.1492267828,1.6252544 158\H,3.2506405666,-1.1544138964,2.1603061173\H,1.8154328782,-2.120670 9567,1.7763428476\H,2.5074359971,-1.0214232677,0.558170323\H,1.8975881 301,0.9558063872,1.9554903354\Cl,1.3084782181,-0.1463969565,3.95968092 63\Cl,-0.8948803332,1.4930023593,2.0685548542\H,-0.561310355,-0.841126 1917,1.9297830967\H,0.4174971951,-0.9850055744,-0.362615047\H,-1.01063 08333,0.062467404,-0.3739876747\H,0.6072072186,0.7848837231,-0.4141910 056\\Version=EM64L-G09RevD.01\State=1-A\HF=-1077.6485424\RMSD=1.746e-0 9\RMSF=1.408e-05\ZeroPoint=0.1150366\Thermal=0.1224867\Dipole=0.489454 1,-0.6534994,-1.1367774\DipoleDeriv=-0.0084034,0.0590036,-0.1129753,0. 0613006,0.0308852,-0.0516009,-0.0079416,-0.0160117,-0.012584,0.4193251 ,-0.3303027,-0.0229341,-0.3500393,0.5910558,0.1774065,-0.1180192,0.188 616,0.1708197,0.1970244,-0.0316154,-0.0054648,0.0278327,0.0840257,-0.0 341948,0.0667913,-0.0625027,0.9001505,-0.0403165,0.1116205,0.0055678,0 .0124713,0.082718,0.0024944,-0.0437885,0.0086061,-0.0325037,-0.0690115 ,0.0331205,-0.0579038,0.0200471,0.0454132,-0.0154274,-0.0769884,-0.004 8018,0.0425603,0.0161243,-0.0975777,0.0192443,-0.0398261,-0.0619535,-0 .0037948,0.0235959,0.0155597,0.0627191,0.0835879,0.0030402,0.0468348,0 .0131237,0.0306577,-0.0106875,0.0489217,0.002224,-0.1326125,0.0185751, -0.0064914,0.0122118,-0.0333157,-0.0533648,0.0244735,0.020598,0.040936 4,-0.0860256,-0.2189269,0.0164893,-0.0127451,0.0203357,-0.170186,0.018 9278,-0.0407675,-0.0240912,-0.6986551,-0.3833799,0.2122046,0.067616,0. 2591255,-0.4571574,-0.1330034,0.0664538,-0.1118429,-0.2472306,-0.00645 88,0.0293789,0.0178459,0.0050988,-0.10792,0.0053613,0.0388382,0.010902 ,-0.0064365,0.0516819,0.0717022,0.0576739,0.0660052,-0.074745,-0.04903 95,0.0530655,-0.0638396,0.0046961,-0.0693257,0.0104263,-0.0710399,0.01 46899,0.0834265,0.0155282,-0.0468907,0.0086957,0.0048612,0.0095041,-0. 0809989,0.0560683,-0.0768494,-0.0228553,0.0535567,0.0161316,0.0075499, 0.0302411\Polar=59.1412553,-10.1458287,58.0010004,0.5103901,3.3929962, 69.7713795\PG=C02 [X(C4H8Cl2)]\NImag=0\\0.59323000,-0.00102555,0.58670 344,0.00265049,-0.00894643,0.47129683,-0.08105131,-0.00760875,0.002537 27,0.44910541,-0.00771023,-0.07384243,0.00741496,0.11012460,0.44628635 ,-0.00175635,0.00707880,-0.19126817,-0.01552631,-0.07506635,0.45444275 ,0.00295057,-0.00194226,-0.00759266,-0.16366330,-0.01233419,-0.0334940 8,0.46368348,-0.00060814,0.00129459,0.00177261,-0.01477685,-0.07631519 ,0.00191066,0.05640142,0.56375680,-0.02652795,-0.00041603,-0.01666219, -0.03869042,0.00317544,-0.07874067,-0.00402780,-0.01085045,0.32239424, -0.00185574,-0.00083023,-0.00157873,-0.01857496,0.02214112,0.00718634, -0.11660591,0.04682005,0.01852690,0.55163407,-0.00003528,-0.00010697,0 .00032522,0.00610978,-0.00145753,0.00261871,0.04340490,-0.15137897,-0. 02823035,0.04911204,0.52697113,-0.00015067,0.00026483,0.00018845,-0.00 176606,0.00790699,0.00761547,0.01613822,-0.02713976,-0.07817704,0.0291 4055,-0.03177400,0.57262508,0.00035542,-0.00006987,0.00028807,0.000655 76,0.00262260,0.00173325,-0.01838535,0.00039952,-0.00903711,-0.2550108 1,-0.00185527,-0.11741829,0.27506456,-0.00001409,-0.00008594,-0.000434 18,0.00047415,-0.00293821,-0.00256516,0.02506220,-0.00071704,0.0133059 1,-0.00332032,-0.04884057,-0.00070658,-0.00125468,0.05139385,-0.000546 85,-0.00047548,-0.00038348,0.00048061,-0.00160776,-0.00131409,0.013497 66,-0.00089125,0.00409309,-0.12065569,0.00118922,-0.11525809,0.1279646 5,0.00226691,0.12312834,0.00014154,-0.00002006,0.00004329,0.00127373,0 .00116555,-0.00049062,0.01014951,0.01988760,-0.00325123,-0.10456580,-0 .10727344,0.01721553,-0.01160393,-0.02558891,0.00572605,0.10984966,0.0 0035105,-0.00014080,-0.00006940,-0.00142790,0.00001922,-0.00045824,-0. 01115296,-0.02427874,0.00470760,-0.10553294,-0.25570373,0.03289761,0.0 0025322,0.00129471,-0.00024727,0.11367650,0.27996268,0.00001263,0.0005 1972,0.00008714,-0.00021093,0.00064712,0.00009509,-0.00583298,-0.01133 438,0.00023462,0.01713607,0.03476647,-0.05570927,-0.00674859,-0.015700 60,0.00245016,-0.01994256,-0.03570274,0.05402967,-0.00103444,0.0006751 9,0.00001070,0.00016656,-0.00026631,0.00081828,-0.00441285,-0.00401593 ,0.01685251,-0.05846563,-0.00558430,0.04776362,0.00782833,0.00386618,- 0.02799372,-0.00330246,-0.00084769,0.01439481,0.06025089,0.00075839,0. 00054929,0.00022738,-0.00031099,0.00019023,0.00024103,0.00304592,0.003 70411,-0.02278563,-0.00588808,-0.05536211,0.03262631,-0.00008951,-0.00 089324,-0.00045337,-0.00383997,-0.00163114,0.02899433,0.00440715,0.054 94481,-0.00163309,-0.00031314,-0.00083023,-0.00035992,-0.00030317,-0.0 0062280,0.00140736,0.00172374,-0.01067996,0.04924629,0.03231120,-0.300 78471,0.00346321,0.00222132,-0.01428474,-0.00008631,0.00042872,-0.0024 3117,-0.05213695,-0.03477886,0.32840030,0.00022830,0.00045087,0.001223 90,-0.01759472,-0.02842249,0.00444737,-0.10360968,-0.10648313,0.017626 01,0.00934445,0.01944037,-0.00284632,0.00080925,-0.00053241,-0.0005181 4,-0.00210383,0.00363263,0.00155108,0.00070402,-0.00089826,-0.00011419 ,0.11358033,-0.00012799,-0.00003871,-0.00017716,0.00144942,-0.00033489 ,0.00011282,-0.10912981,-0.26542068,0.03804986,-0.00957598,-0.02101256 ,0.00252750,0.00004176,0.00086828,0.00045585,0.00329169,-0.00213802,-0 .00186435,-0.00016305,0.00069094,-0.00039797,0.11188223,0.28163769,0.0 0031351,-0.00068097,0.00134007,-0.00651406,-0.01180430,0.00438213,0.01 857067,0.04027213,-0.04746169,-0.00495496,-0.01138989,0.00335551,0.000 25542,0.00051875,-0.00002982,0.00164938,-0.00210257,0.00010172,-0.0004 0832,0.00043052,0.00067109,-0.01862787,-0.03814545,0.06306475,-0.00355 841,0.00089342,-0.00035078,0.00177316,0.00276253,-0.02325560,-0.034298 41,-0.00319854,0.00725756,-0.00213530,-0.00061084,0.01792982,0.0011519 3,-0.00050745,0.00135239,0.00028632,0.00000019,-0.00056822,-0.00056971 ,0.00291531,0.00148579,0.00142975,0.00099546,0.01142833,0.03537652,0.0 0051364,0.00080413,-0.00014825,0.00000302,-0.00050230,0.00026772,-0.00 257897,-0.03737975,0.00871615,0.00305382,0.00318622,-0.01942498,-0.000 68049,0.00038864,-0.00032954,-0.00039334,0.00155953,-0.00000042,0.0020 8999,-0.00181070,-0.00200751,0.00015883,0.00300223,0.02199800,-0.00449 522,0.02996957,-0.00642343,0.00092566,0.00174453,0.00160773,0.00110435 ,-0.03409909,0.00674542,0.01183137,-0.09522334,0.00607735,0.00064264,- 0.03309309,-0.00037933,0.00071827,0.00077265,-0.00118242,0.00023260,0. 00132761,0.00245156,-0.00478357,-0.00022919,0.00078191,0.00023271,-0.0 2451332,-0.00969551,-0.01147915,0.18296194,-0.00413781,0.01025621,0.00 459976,-0.04589248,0.02277033,0.00759021,-0.01839887,0.03012470,0.0111 1564,-0.00379751,-0.00170339,-0.00483098,-0.00106474,0.00148361,0.0009 3354,-0.00003055,0.00016257,-0.00000203,0.00013261,-0.00020856,0.00016 239,0.00165345,0.00062344,0.00052399,-0.00113736,0.00163494,-0.0010697 1,0.06762912,0.00901647,-0.01571434,-0.00926602,0.02158697,-0.08364955 ,-0.01190158,0.00990991,-0.01430277,-0.00607982,0.00217120,0.00248441, 0.00272523,0.00073150,-0.00078202,-0.00069076,-0.00047248,0.00053080,0 .00003569,-0.00002896,0.00006838,-0.00005070,-0.00026356,0.00162520,0. 00012604,0.00086894,-0.00017226,0.00134107,-0.06405871,0.13152797,0.01 505822,-0.03037773,-0.01219002,0.00842646,-0.01477406,-0.03735948,-0.0 0054044,0.00297543,-0.00012660,-0.00076739,0.00014658,0.00030335,-0.00 006723,0.00005435,0.00028835,0.00001177,-0.00000265,-0.00012780,-0.000 37640,0.00008883,0.00018896,0.00019361,0.00002131,0.00001864,-0.003792 56,0.00319745,0.00048622,-0.01834248,0.03839047,0.04915094,0.00161582, 0.00068674,-0.00057746,-0.12587417,-0.11417436,0.05107708,-0.01837174, -0.02581107,0.01019043,0.00113881,-0.00116715,-0.00029987,0.00022107,0 .00039223,-0.00016702,-0.00011833,0.00103644,0.00014329,0.00009481,-0. 00001366,-0.00007782,-0.00504284,0.00077909,-0.00244890,0.00154692,0.0 0067477,0.00063613,0.00287403,0.02030386,-0.00159204,0.14026189,0.0009 2490,0.00378363,-0.00092434,-0.11699858,-0.20495575,0.08070427,-0.0011 8668,0.00108322,0.00097688,-0.00037531,0.00082869,-0.00039172,-0.00008 631,0.00013018,0.00007535,-0.00033953,0.00019252,0.00011538,0.00013848 ,0.00001953,-0.00000949,0.00035022,0.00081853,0.00020789,0.00064799,0. 00052949,-0.00029622,0.00013166,-0.02531595,0.00092985,0.11676012,0.22 104824,0.01807490,0.02538386,-0.01371205,0.05327748,0.08083756,-0.0856 6213,-0.01017643,-0.01057007,0.00374105,0.00048808,0.00002039,-0.00043 784,0.00002887,-0.00001189,0.00001568,0.00024056,0.00005263,0.00015358 ,0.00000408,0.00000459,0.00001133,-0.00289486,-0.00019273,-0.00074597, -0.00018876,-0.00077132,0.00122088,-0.00112303,-0.01251027,0.00236058, -0.05691212,-0.08109751,0.09697265,-0.08548717,0.08601312,0.03234722,- 0.00188045,-0.00038930,0.00001468,-0.00004290,-0.00049459,0.00002416,- 0.00115811,0.00010649,-0.00109388,-0.00002559,0.00001507,-0.00002396,0 .00005008,-0.00006433,0.00012815,-0.00163628,0.00013136,-0.00114577,0. 00005808,0.00005869,-0.00007057,0.00000058,0.00013685,0.00013939,0.001 07238,0.00023873,0.00084089,0.00021200,-0.00017486,0.00012422,0.090743 23,0.08497053,-0.25080008,-0.07402041,-0.00034234,-0.00112854,-0.00028 795,0.00069392,-0.00047330,-0.00038311,0.00168689,0.00028935,-0.000070 82,-0.00008811,0.00005349,0.00060079,-0.00004554,0.00005770,-0.0000739 5,-0.00023741,-0.00000214,0.00103647,0.00008022,0.00006619,0.00000012, -0.00024991,0.00013755,-0.00009440,-0.00034218,0.00208303,-0.00015947, -0.00016212,0.00060095,-0.00046448,-0.09649573,0.27003057,0.03163854,- 0.07312561,-0.07832519,0.01137319,-0.02785810,-0.00837971,0.00054481,- 0.00033139,0.00025018,-0.00040645,-0.00024659,-0.00044663,0.00001702,0 .00026708,0.00027661,-0.00003432,0.00033186,-0.00022299,-0.00101310,0. 00000286,0.00017804,0.00008641,0.00007044,0.00000140,-0.00007382,0.000 28898,0.00025181,0.00166616,-0.00304076,-0.00576501,0.00024542,0.00067 507,0.00125310,-0.03467841,0.08170670,0.08282221,-0.29127506,0.0220598 8,-0.08702321,0.00125154,0.00051241,0.00149823,0.00057661,0.00057107,0 .00053015,-0.00023062,-0.00010549,0.00028498,0.00005707,-0.00000801,-0 .00014146,0.00000608,0.00001718,-0.00003528,0.00022038,-0.00003944,-0. 00031970,0.00017305,0.00005638,0.00008990,0.00020222,-0.00008414,0.000 15004,0.00114475,-0.00013645,0.00114865,0.00049179,0.00010850,-0.00046 444,-0.00950506,0.00042272,-0.00296490,0.31222771,0.02297049,-0.051227 01,0.01010379,-0.00063770,-0.00156003,-0.00196466,0.00029111,0.0001864 1,-0.00028825,0.00056906,0.00022771,0.00003284,-0.00003308,0.00005558, 0.00022576,-0.00006787,0.00008964,-0.00018157,-0.00016498,-0.00020957, 0.00037209,0.00030823,0.00013742,0.00025061,-0.00017970,0.00026922,-0. 00030142,-0.00079941,0.00006486,-0.00062150,0.00054758,-0.00009687,-0. 00004401,0.02706479,-0.00165158,0.01067438,-0.02581228,0.05072153,-0.0 8346708,0.00844671,-0.07660739,-0.03455321,0.00210887,-0.01470082,0.00 317881,-0.00020007,-0.00435956,0.00070006,-0.00024030,-0.00011109,-0.0 0005345,0.00005005,0.00018961,-0.00002350,0.00006515,-0.00002067,-0.00 026587,0.00004801,0.00029370,-0.00013409,-0.00015112,0.00005646,-0.001 22816,0.00016101,-0.00202985,-0.00030142,0.00063726,0.00110360,0.00038 679,0.00007706,0.00125279,0.01090229,0.00017481,0.00380699,0.09266396, -0.00880660,0.08663750,-0.13012171,-0.10953871,0.05342212,0.00030523,0 .00119774,0.00015751,0.00042884,0.00118387,-0.00058886,0.00028307,0.00 016157,-0.00006664,-0.00005297,-0.00006756,0.00009195,-0.00003202,-0.0 0010395,-0.00002543,0.00002378,0.00003034,0.00010870,0.00037038,-0.000 18134,0.00019348,-0.00006821,-0.00003370,0.00016088,-0.00004702,0.0001 3259,-0.00020107,0.00094995,0.00009940,-0.00047856,0.00759923,0.010109 06,-0.00640054,-0.01534045,-0.02405624,0.01219488,0.13570191,-0.109984 21,-0.20117879,0.07414224,0.00235518,0.00018861,-0.00069008,-0.0004845 0,0.00024132,0.00010181,-0.00003131,-0.00012508,0.00052656,0.00010870, 0.00007230,-0.00011845,0.00001980,0.00018562,-0.00022069,0.00013165,-0 .00025839,-0.00023269,0.00029625,0.00009837,0.00031912,0.00015782,0.00 001843,-0.00007391,-0.00007520,0.00155222,0.00013113,0.00014752,0.0013 3358,-0.00063675,-0.01614629,-0.01926317,0.01058510,0.00243767,0.00299 268,-0.00237084,0.12106693,0.21414230,0.05275713,0.07171581,-0.0846783 0,0.01991818,0.02821846,-0.01438846,0.00158144,0.00083143,0.00071788,- 0.00013844,-0.00013929,-0.00007011,-0.00004648,0.00001577,0.00005573,0 .00012438,-0.00013329,0.00003230,-0.00010120,0.00013759,0.00011940,-0. 00077480,-0.00054171,-0.00024099,-0.00030049,-0.00046814,0.00042223,-0 .00092204,0.00028417,0.00166827,-0.00060392,-0.00104249,-0.00642365,-0 .00750842,-0.00796430,0.00429918,-0.00541691,-0.00945147,0.00448872,-0 .05856842,-0.08146254,0.09399780\\-0.00001862,0.00001690,0.00002171,0. 00004199,-0.00001892,-0.00000671,-0.00002173,-0.00000814,-0.00004035,- 0.00000378,0.00001301,0.00003033,0.00000969,0.00000412,-0.00000705,0.0 0000529,-0.00000751,-0.00000267,0.00000731,0.00000424,-0.00000783,0.00 000564,0.00001021,-0.00000263,-0.00000119,0.00000594,0.00001815,-0.000 01136,0.00001081,0.00001098,-0.00000610,-0.00000960,0.00000370,-0.0000 0246,-0.00001072,-0.00000344,-0.00000466,-0.00001083,-0.00000463,-0.00 000002,0.00000049,-0.00000955\\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 1 minutes 50.6 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 13:19:21 2019.