Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254280/Gau-24959.inp" -scrdir="/scratch/webmo-13362/254280/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24960. 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. 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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 13-Apr-2018 ****************************************** -------------------------------------------- #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; ----------- C2H2Cl2 cis ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 Cl 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.09 B3 1.76 B4 1.09 B5 1.76 A1 120. A2 120. A3 120. A4 120. D1 180. D2 0. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.309 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.76 estimate D2E/DX2 ! ! R4 R(2,3) 1.09 estimate D2E/DX2 ! ! R5 R(2,4) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,4) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 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 1.309000 3 1 0 0.943968 0.000000 1.854000 4 17 0 -1.524205 0.000000 2.189000 5 1 0 0.943968 0.000000 -0.545000 6 17 0 -1.524205 0.000000 -0.880000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.309000 0.000000 3 H 2.080479 1.090000 0.000000 4 Cl 2.667381 1.760000 2.490803 0.000000 5 H 1.090000 2.080479 2.399000 3.683291 0.000000 6 Cl 1.760000 2.667381 3.683291 3.069000 2.490803 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.654500 1.040313 2 6 0 0.000000 -0.654500 1.040313 3 1 0 0.000000 -1.199500 1.984281 4 17 0 0.000000 -1.534500 -0.483892 5 1 0 0.000000 1.199500 1.984281 6 17 0 0.000000 1.534500 -0.483892 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0997649 2.8414006 2.2175343 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 187.3991163484 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 72 RedAO= T EigKep= 4.93D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4419842. 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) = -997.772575028 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (B2) (B2) (B1) (B1) (A1) (A2) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.55986-101.55986 -10.26528 -10.26423 -9.47596 Alpha occ. eigenvalues -- -9.47594 -7.24021 -7.24018 -7.23027 -7.23026 Alpha occ. eigenvalues -- -7.22954 -7.22953 -0.90327 -0.84849 -0.75064 Alpha occ. eigenvalues -- -0.57999 -0.52032 -0.46182 -0.41007 -0.39540 Alpha occ. eigenvalues -- -0.33896 -0.33631 -0.30614 -0.26433 Alpha virt. eigenvalues -- -0.01157 -0.00419 0.05106 0.08837 0.19057 Alpha virt. eigenvalues -- 0.29676 0.32789 0.39805 0.40397 0.41945 Alpha virt. eigenvalues -- 0.44362 0.44453 0.45448 0.48255 0.53268 Alpha virt. eigenvalues -- 0.55623 0.56844 0.60705 0.76422 0.78692 Alpha virt. eigenvalues -- 0.82437 0.82859 0.83292 0.86010 0.86136 Alpha virt. eigenvalues -- 0.88323 0.89842 0.89995 0.96783 1.01709 Alpha virt. eigenvalues -- 1.09554 1.09734 1.12407 1.38569 1.41951 Alpha virt. eigenvalues -- 1.58361 1.87005 1.87024 1.92860 2.07785 Alpha virt. eigenvalues -- 2.28593 2.35121 2.59362 2.69322 4.00111 Alpha virt. eigenvalues -- 4.13346 4.26436 4.36242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.125727 0.576960 -0.045197 -0.091358 0.369852 0.272479 2 C 0.576960 5.125727 0.369852 0.272479 -0.045197 -0.091358 3 H -0.045197 0.369852 0.508173 -0.035452 -0.002045 0.003846 4 Cl -0.091358 0.272479 -0.035452 16.846536 0.003846 -0.003693 5 H 0.369852 -0.045197 -0.002045 0.003846 0.508173 -0.035452 6 Cl 0.272479 -0.091358 0.003846 -0.003693 -0.035452 16.846536 Mulliken charges: 1 1 C -0.208464 2 C -0.208464 3 H 0.200823 4 Cl 0.007641 5 H 0.200823 6 Cl 0.007641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007641 2 C -0.007641 4 Cl 0.007641 6 Cl 0.007641 Electronic spatial extent (au): = 497.1557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.2433 Tot= 2.2433 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2318 YY= -37.6139 ZZ= -31.3492 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5001 YY= -1.8823 ZZ= 4.3824 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.7974 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2073 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2312 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -41.0838 YYYY= -437.2353 ZZZZ= -145.4398 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -80.6932 XXZZ= -37.2885 YYZZ= -83.9350 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.873991163484D+02 E-N=-2.741263023312D+03 KE= 9.941988273370D+02 Symmetry A1 KE= 4.511593845529D+02 Symmetry A2 KE= 4.566169625866D+01 Symmetry B1 KE= 4.802737239998D+01 Symmetry B2 KE= 4.493503741255D+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 -0.007577792 0.000000000 -0.025222974 2 6 -0.007577792 0.000000000 0.025222974 3 1 -0.008184873 0.000000000 0.005535177 4 17 0.015762665 0.000000000 0.008473806 5 1 -0.008184873 0.000000000 -0.005535177 6 17 0.015762665 0.000000000 -0.008473806 ------------------------------------------------------------------- Cartesian Forces: Max 0.025222974 RMS 0.011113149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039231956 RMS 0.017091071 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.64754 R2 0.00000 0.34813 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.34813 R5 0.00000 0.00000 0.00000 0.00000 0.29539 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.29539 0.29539 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-1.46862756D-02 EMin= 3.29251128D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14587994 RMS(Int)= 0.00847800 Iteration 2 RMS(Cart)= 0.00765988 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.94D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.03923 0.00000 0.05924 0.05924 2.53289 R2 2.05980 -0.00432 0.00000 -0.01191 -0.01191 2.04789 R3 3.32592 -0.00941 0.00000 -0.03036 -0.03036 3.29556 R4 2.05980 -0.00432 0.00000 -0.01191 -0.01191 2.04789 R5 3.32592 -0.00941 0.00000 -0.03036 -0.03036 3.29556 A1 2.09440 -0.00467 0.00000 -0.00651 -0.00651 2.08789 A2 2.09440 0.02765 0.00000 0.11780 0.11780 2.21219 A3 2.09440 -0.02297 0.00000 -0.11129 -0.11129 1.98311 A4 2.09440 -0.00467 0.00000 -0.00651 -0.00651 2.08789 A5 2.09440 0.02765 0.00000 0.11780 0.11780 2.21219 A6 2.09440 -0.02297 0.00000 -0.11129 -0.11129 1.98311 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.039232 0.000450 NO RMS Force 0.017091 0.000300 NO Maximum Displacement 0.338444 0.001800 NO RMS Displacement 0.143517 0.001200 NO Predicted change in Energy=-7.770834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041636 0.000000 -0.015675 2 6 0 -0.041636 0.000000 1.324675 3 1 0 0.900381 0.000000 1.860403 4 17 0 -1.438982 0.000000 2.368097 5 1 0 0.900381 0.000000 -0.551403 6 17 0 -1.438982 0.000000 -1.059097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340350 0.000000 3 H 2.099301 1.083698 0.000000 4 Cl 2.763140 1.743934 2.393820 0.000000 5 H 1.083698 2.099301 2.411807 3.741137 0.000000 6 Cl 1.743934 2.763140 3.741137 3.427194 2.393820 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.670175 0.950536 2 6 0 0.000000 -0.670175 0.950536 3 1 0 0.000000 -1.205903 1.892554 4 17 0 0.000000 -1.713597 -0.446810 5 1 0 0.000000 1.205903 1.892554 6 17 0 0.000000 1.713597 -0.446810 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8511780 2.3068614 1.9309895 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 181.2355454008 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 72 RedAO= T EigKep= 5.62D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254280/Gau-24960.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 (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=4419842. 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) = -997.778173203 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003616165 0.000000000 0.007556524 2 6 -0.003616165 0.000000000 -0.007556524 3 1 0.000015952 0.000000000 0.000345929 4 17 0.003600213 0.000000000 -0.005227693 5 1 0.000015952 0.000000000 -0.000345929 6 17 0.003600213 0.000000000 0.005227693 ------------------------------------------------------------------- Cartesian Forces: Max 0.007556524 RMS 0.003505360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012438287 RMS 0.004418680 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.60D-03 DEPred=-7.77D-03 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2402D-01 Trust test= 7.20D-01 RLast= 2.41D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70149 R2 -0.00248 0.34810 R3 0.01432 -0.00177 0.29027 R4 -0.00248 -0.00002 -0.00177 0.34810 R5 0.01432 -0.00177 -0.00512 -0.00177 0.29027 A1 -0.01978 0.00166 0.00082 0.00166 0.00082 A2 0.01860 0.00008 0.01249 0.00008 0.01249 A3 -0.02823 0.00143 -0.00644 0.00143 -0.00644 A4 -0.01978 0.00166 0.00082 0.00166 0.00082 A5 0.01860 0.00008 0.01249 0.00008 0.01249 A6 -0.02823 0.00143 -0.00644 0.00143 -0.00644 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16313 A2 -0.01196 0.25002 A3 0.00963 -0.01063 0.17464 A4 0.00313 -0.01196 0.00963 0.16313 A5 -0.01196 0.00002 -0.01063 -0.01196 0.25002 A6 0.00963 -0.01063 0.01464 0.00963 -0.01063 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.17464 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.15752 0.16000 Eigenvalues --- 0.22000 0.24422 0.29539 0.29726 0.34813 Eigenvalues --- 0.34833 0.70838 RFO step: Lambda=-3.47648337D-04 EMin= 3.29251128D-02 Quartic linear search produced a step of -0.15231. Iteration 1 RMS(Cart)= 0.02627647 RMS(Int)= 0.00023148 Iteration 2 RMS(Cart)= 0.00022168 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.36D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53289 -0.01244 -0.00902 -0.00651 -0.01553 2.51736 R2 2.04789 0.00018 0.00181 -0.00139 0.00042 2.04831 R3 3.29556 -0.00601 0.00462 -0.02181 -0.01719 3.27837 R4 2.04789 0.00018 0.00181 -0.00139 0.00042 2.04831 R5 3.29556 -0.00601 0.00462 -0.02181 -0.01719 3.27837 A1 2.08789 0.00263 0.00099 0.00896 0.00995 2.09784 A2 2.21219 -0.00467 -0.01794 -0.00125 -0.01919 2.19301 A3 1.98311 0.00204 0.01695 -0.00772 0.00923 1.99234 A4 2.08789 0.00263 0.00099 0.00896 0.00995 2.09784 A5 2.21219 -0.00467 -0.01794 -0.00125 -0.01919 2.19301 A6 1.98311 0.00204 0.01695 -0.00772 0.00923 1.99234 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012438 0.000450 NO RMS Force 0.004419 0.000300 NO Maximum Displacement 0.068808 0.001800 NO RMS Displacement 0.026263 0.001200 NO Predicted change in Energy=-3.024165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035783 0.000000 -0.011566 2 6 0 -0.035783 0.000000 1.320566 3 1 0 0.901047 0.000000 1.865757 4 17 0 -1.445501 0.000000 2.331685 5 1 0 0.901047 0.000000 -0.556757 6 17 0 -1.445501 0.000000 -1.022685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332131 0.000000 3 H 2.098092 1.083921 0.000000 4 Cl 2.734617 1.734839 2.392358 0.000000 5 H 1.083921 2.098092 2.422514 3.721476 0.000000 6 Cl 1.734839 2.734617 3.721476 3.354370 2.392358 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666066 0.959516 2 6 0 0.000000 -0.666066 0.959516 3 1 0 0.000000 -1.211257 1.896346 4 17 0 0.000000 -1.677185 -0.450202 5 1 0 0.000000 1.211257 1.896346 6 17 0 0.000000 1.677185 -0.450202 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6726963 2.4027232 1.9925700 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.0535965252 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 72 RedAO= T EigKep= 5.42D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254280/Gau-24960.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 (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=4419842. 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) = -997.778554921 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0036 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 -0.000613985 0.000000000 0.000562166 2 6 -0.000613985 0.000000000 -0.000562166 3 1 -0.000148952 0.000000000 0.000337254 4 17 0.000762936 0.000000000 -0.000731153 5 1 -0.000148952 0.000000000 -0.000337254 6 17 0.000762936 0.000000000 0.000731153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762936 RMS 0.000464948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046095 RMS 0.000557826 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.82D-04 DEPred=-3.02D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-02 DXNew= 8.4853D-01 1.3204D-01 Trust test= 1.26D+00 RLast= 4.40D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69478 R2 0.00038 0.34802 R3 0.01291 -0.00063 0.28771 R4 0.00038 -0.00010 -0.00063 0.34802 R5 0.01291 -0.00063 -0.00768 -0.00063 0.28771 A1 -0.01306 0.00112 0.00430 0.00112 0.00430 A2 -0.00756 0.00141 0.00039 0.00141 0.00039 A3 -0.01507 0.00072 -0.00128 0.00072 -0.00128 A4 -0.01306 0.00112 0.00430 0.00112 0.00430 A5 -0.00756 0.00141 0.00039 0.00141 0.00039 A6 -0.01507 0.00072 -0.00128 0.00072 -0.00128 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16073 A2 -0.00496 0.23113 A3 0.00638 -0.00148 0.16989 A4 0.00073 -0.00496 0.00638 0.16073 A5 -0.00496 -0.01887 -0.00148 -0.00496 0.23113 A6 0.00638 -0.00148 0.00989 0.00638 -0.00148 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16989 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03293 0.03293 0.03293 0.15732 0.16000 Eigenvalues --- 0.21106 0.22000 0.27976 0.29539 0.34795 Eigenvalues --- 0.34813 0.69570 RFO step: Lambda=-5.30594487D-06 EMin= 3.29251128D-02 Quartic linear search produced a step of 0.13694. Iteration 1 RMS(Cart)= 0.00425468 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.95D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51736 -0.00096 -0.00213 0.00097 -0.00116 2.51621 R2 2.04831 0.00004 0.00006 0.00005 0.00010 2.04842 R3 3.27837 -0.00105 -0.00235 -0.00131 -0.00366 3.27471 R4 2.04831 0.00004 0.00006 0.00005 0.00010 2.04842 R5 3.27837 -0.00105 -0.00235 -0.00131 -0.00366 3.27471 A1 2.09784 0.00066 0.00136 0.00243 0.00380 2.10164 A2 2.19301 -0.00058 -0.00263 0.00009 -0.00254 2.19047 A3 1.99234 -0.00009 0.00126 -0.00252 -0.00126 1.99108 A4 2.09784 0.00066 0.00136 0.00243 0.00380 2.10164 A5 2.19301 -0.00058 -0.00263 0.00009 -0.00254 2.19047 A6 1.99234 -0.00009 0.00126 -0.00252 -0.00126 1.99108 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.009473 0.001800 NO RMS Displacement 0.004254 0.001200 NO Predicted change in Energy=-8.820444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034778 0.000000 -0.011260 2 6 0 -0.034778 0.000000 1.320260 3 1 0 0.900024 0.000000 1.869031 4 17 0 -1.445483 0.000000 2.326672 5 1 0 0.900024 0.000000 -0.560031 6 17 0 -1.445483 0.000000 -1.017672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331520 0.000000 3 H 2.099845 1.083976 0.000000 4 Cl 2.730570 1.732903 2.389735 0.000000 5 H 1.083976 2.099845 2.429062 3.719469 0.000000 6 Cl 1.732903 2.730570 3.719469 3.344344 2.389735 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665760 0.960299 2 6 0 0.000000 -0.665760 0.960299 3 1 0 0.000000 -1.214531 1.895101 4 17 0 0.000000 -1.672172 -0.450406 5 1 0 0.000000 1.214531 1.895101 6 17 0 0.000000 1.672172 -0.450406 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6620397 2.4161408 2.0014752 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.3323395241 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 72 RedAO= T EigKep= 5.39D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254280/Gau-24960.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 (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4419842. 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) = -997.778563488 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0036 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 0.000088844 0.000000000 0.000070186 2 6 0.000088844 0.000000000 -0.000070186 3 1 -0.000028988 0.000000000 0.000023705 4 17 -0.000059855 0.000000000 0.000035234 5 1 -0.000028988 0.000000000 -0.000023705 6 17 -0.000059855 0.000000000 -0.000035234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088844 RMS 0.000046002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069189 RMS 0.000035941 Search for a local minimum. Step number 4 out of a maximum of 25 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= -8.57D-06 DEPred=-8.82D-06 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 8.54D-03 DXNew= 8.4853D-01 2.5632D-02 Trust test= 9.71D-01 RLast= 8.54D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.68270 R2 0.00098 0.34806 R3 0.02469 -0.00183 0.29932 R4 0.00098 -0.00006 -0.00183 0.34806 R5 0.02469 -0.00183 0.00392 -0.00183 0.29932 A1 -0.01164 0.00154 0.00134 0.00154 0.00134 A2 -0.01532 0.00085 0.00047 0.00085 0.00047 A3 -0.01387 0.00075 -0.00618 0.00075 -0.00618 A4 -0.01164 0.00154 0.00134 0.00154 0.00134 A5 -0.01532 0.00085 0.00047 0.00085 0.00047 A6 -0.01387 0.00075 -0.00618 0.00075 -0.00618 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16025 A2 -0.00362 0.23110 A3 0.00891 -0.00486 0.16885 A4 0.00025 -0.00362 0.00891 0.16025 A5 -0.00362 -0.01890 -0.00486 -0.00362 0.23110 A6 0.00891 -0.00486 0.00885 0.00891 -0.00486 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16885 D1 0.00000 0.03293 D2 0.00000 0.00000 0.03293 D3 0.00000 0.00000 0.00000 0.03293 D4 0.00000 0.00000 0.00000 0.00000 0.03293 ITU= 1 1 1 0 Eigenvalues --- 0.03293 0.03293 0.03293 0.14996 0.16000 Eigenvalues --- 0.21528 0.22000 0.29539 0.30082 0.34813 Eigenvalues --- 0.34830 0.68592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.04652039D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00899 -0.00899 Iteration 1 RMS(Cart)= 0.00028036 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.03D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51621 -0.00001 -0.00001 -0.00003 -0.00004 2.51617 R2 2.04842 -0.00001 0.00000 -0.00004 -0.00004 2.04838 R3 3.27471 0.00007 -0.00003 0.00026 0.00022 3.27493 R4 2.04842 -0.00001 0.00000 -0.00004 -0.00004 2.04838 R5 3.27471 0.00007 -0.00003 0.00026 0.00022 3.27493 A1 2.10164 0.00005 0.00003 0.00029 0.00033 2.10196 A2 2.19047 -0.00004 -0.00002 -0.00016 -0.00019 2.19028 A3 1.99108 -0.00002 -0.00001 -0.00013 -0.00014 1.99094 A4 2.10164 0.00005 0.00003 0.00029 0.00033 2.10196 A5 2.19047 -0.00004 -0.00002 -0.00016 -0.00019 2.19028 A6 1.99108 -0.00002 -0.00001 -0.00013 -0.00014 1.99094 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000541 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-4.326439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 -DE/DX = 0.0 ! ! R2 R(1,5) 1.084 -DE/DX = 0.0 ! ! R3 R(1,6) 1.7329 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.084 -DE/DX = 0.0 ! ! R5 R(2,4) 1.7329 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 120.4149 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 125.5045 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.0806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4149 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 125.5045 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.0806 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034778 0.000000 -0.011260 2 6 0 -0.034778 0.000000 1.320260 3 1 0 0.900024 0.000000 1.869031 4 17 0 -1.445483 0.000000 2.326672 5 1 0 0.900024 0.000000 -0.560031 6 17 0 -1.445483 0.000000 -1.017672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331520 0.000000 3 H 2.099845 1.083976 0.000000 4 Cl 2.730570 1.732903 2.389735 0.000000 5 H 1.083976 2.099845 2.429062 3.719469 0.000000 6 Cl 1.732903 2.730570 3.719469 3.344344 2.389735 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665760 0.960299 2 6 0 0.000000 -0.665760 0.960299 3 1 0 0.000000 -1.214531 1.895101 4 17 0 0.000000 -1.672172 -0.450406 5 1 0 0.000000 1.214531 1.895101 6 17 0 0.000000 1.672172 -0.450406 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6620397 2.4161408 2.0014752 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56292-101.56292 -10.26588 -10.26499 -9.47932 Alpha occ. eigenvalues -- -9.47929 -7.24341 -7.24338 -7.23369 -7.23368 Alpha occ. eigenvalues -- -7.23294 -7.23292 -0.90337 -0.86114 -0.74532 Alpha occ. eigenvalues -- -0.58411 -0.51672 -0.46836 -0.41304 -0.39556 Alpha occ. eigenvalues -- -0.34688 -0.32791 -0.31816 -0.25962 Alpha virt. eigenvalues -- -0.01462 0.00937 0.05629 0.09001 0.19046 Alpha virt. eigenvalues -- 0.29941 0.31713 0.39208 0.40407 0.42057 Alpha virt. eigenvalues -- 0.42983 0.43508 0.46261 0.47294 0.53997 Alpha virt. eigenvalues -- 0.55171 0.55487 0.60833 0.75874 0.80631 Alpha virt. eigenvalues -- 0.82061 0.82736 0.83551 0.85500 0.85594 Alpha virt. eigenvalues -- 0.87891 0.88129 0.90443 0.95847 1.02939 Alpha virt. eigenvalues -- 1.08187 1.09350 1.13256 1.37148 1.41873 Alpha virt. eigenvalues -- 1.59568 1.86457 1.88201 1.93119 2.06337 Alpha virt. eigenvalues -- 2.26313 2.32932 2.62638 2.67348 3.99184 Alpha virt. eigenvalues -- 4.13615 4.27570 4.36272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128030 0.577520 -0.041676 -0.078114 0.371598 0.263422 2 C 0.577520 5.128030 0.371598 0.263422 -0.041676 -0.078114 3 H -0.041676 0.371598 0.513510 -0.047237 -0.002296 0.003445 4 Cl -0.078114 0.263422 -0.047237 16.832348 0.003445 0.008013 5 H 0.371598 -0.041676 -0.002296 0.003445 0.513510 -0.047237 6 Cl 0.263422 -0.078114 0.003445 0.008013 -0.047237 16.832348 Mulliken charges: 1 1 C -0.220780 2 C -0.220780 3 H 0.202657 4 Cl 0.018123 5 H 0.202657 6 Cl 0.018123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018123 2 C -0.018123 4 Cl 0.018123 6 Cl 0.018123 Electronic spatial extent (au): = 538.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0465 Tot= 2.0465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1781 YY= -37.1640 ZZ= -32.2763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3053 YY= -1.2912 ZZ= 3.5965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.1273 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1139 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5333 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.9707 YYYY= -497.2094 ZZZZ= -134.8576 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.7191 XXZZ= -34.2833 YYZZ= -91.9881 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.833323395241D+02 E-N=-2.733013949426D+03 KE= 9.941901468773D+02 Symmetry A1 KE= 4.513066288324D+02 Symmetry A2 KE= 4.560517925785D+01 Symmetry B1 KE= 4.807635393925D+01 Symmetry B2 KE= 4.492019848479D+02 B after Tr= -0.085484 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 Cl,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=1.33151978 B2=1.08397601 B3=1.73290279 B4=1.08397601 B5=1.73290279 A1=120.41487313 A2=125.50447786 A3=120.41487313 A4=125.50447786 D1=180. D2=0. D3=180. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C2H2Cl2\BESSELMAN\13-Apr-201 8\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H2Cl2 cis\\0,1\C, -0.0347781079,0.,-0.0112598889\C,-0.0347781079,0.,1.3202598889\H,0.900 0236004,0.,1.8690310308\Cl,-1.4454825131,0.,2.3266719173\H,0.900023600 4,0.,-0.5600310308\Cl,-1.4454825131,0.,-1.0176719173\\Version=EM64L-G0 9RevD.01\State=1-A1\HF=-997.7785635\RMSD=9.097e-09\RMSF=4.600e-05\Dipo le=0.8051476,0.,0.\Quadrupole=2.6738824,-1.7139428,-0.9599396,0.,0.,0. \PG=C02V [SGV(C2H2Cl2)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 0 hours 0 minutes 10.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:25:20 2018. 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-13362/254280/Gau-24960.chk" ----------- C2H2Cl2 cis ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0347781079,0.,-0.0112598889 C,0,-0.0347781079,0.,1.3202598889 H,0,0.9000236004,0.,1.8690310308 Cl,0,-1.4454825131,0.,2.3266719173 H,0,0.9000236004,0.,-0.5600310308 Cl,0,-1.4454825131,0.,-1.0176719173 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.084 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.7329 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.7329 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.4149 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.5045 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 114.0806 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4149 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 125.5045 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 114.0806 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 0.0 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 -0.034778 0.000000 -0.011260 2 6 0 -0.034778 0.000000 1.320260 3 1 0 0.900024 0.000000 1.869031 4 17 0 -1.445483 0.000000 2.326672 5 1 0 0.900024 0.000000 -0.560031 6 17 0 -1.445483 0.000000 -1.017672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331520 0.000000 3 H 2.099845 1.083976 0.000000 4 Cl 2.730570 1.732903 2.389735 0.000000 5 H 1.083976 2.099845 2.429062 3.719469 0.000000 6 Cl 1.732903 2.730570 3.719469 3.344344 2.389735 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[SGV(C2H2Cl2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665760 0.960299 2 6 0 0.000000 -0.665760 0.960299 3 1 0 0.000000 -1.214531 1.895101 4 17 0 0.000000 -1.672172 -0.450406 5 1 0 0.000000 1.214531 1.895101 6 17 0 0.000000 1.672172 -0.450406 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6620397 2.4161408 2.0014752 Standard basis: 6-31G(d) (6D, 7F) There are 27 symmetry adapted cartesian basis functions of A1 symmetry. There are 9 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 27 symmetry adapted cartesian basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of A1 symmetry. There are 9 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 168 primitive gaussians, 72 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.3323395241 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 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= 72 RedAO= T EigKep= 5.39D-03 NBF= 27 9 9 27 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 27 9 9 27 Initial guess from the checkpoint file: "/scratch/webmo-13362/254280/Gau-24960.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 (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4419842. 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) = -997.778563488 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 72 NOA= 24 NOB= 24 NVA= 48 NVB= 48 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=4387030. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 9.60D-15 8.33D-09 XBig12= 6.31D+01 6.49D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 9.60D-15 8.33D-09 XBig12= 1.06D+01 7.98D-01. 12 vectors produced by pass 2 Test12= 9.60D-15 8.33D-09 XBig12= 9.87D-01 2.13D-01. 12 vectors produced by pass 3 Test12= 9.60D-15 8.33D-09 XBig12= 2.32D-02 3.69D-02. 12 vectors produced by pass 4 Test12= 9.60D-15 8.33D-09 XBig12= 1.53D-04 3.69D-03. 12 vectors produced by pass 5 Test12= 9.60D-15 8.33D-09 XBig12= 6.47D-07 1.62D-04. 5 vectors produced by pass 6 Test12= 9.60D-15 8.33D-09 XBig12= 9.18D-10 5.76D-06. 2 vectors produced by pass 7 Test12= 9.60D-15 8.33D-09 XBig12= 1.91D-12 2.61D-07. 1 vectors produced by pass 8 Test12= 9.60D-15 8.33D-09 XBig12= 2.53D-15 9.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 39.31 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 (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) Virtual (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B1) (B1) (A2) (A1) (A1) (A1) (B2) (A2) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56292-101.56292 -10.26588 -10.26499 -9.47932 Alpha occ. eigenvalues -- -9.47929 -7.24341 -7.24338 -7.23369 -7.23368 Alpha occ. eigenvalues -- -7.23294 -7.23292 -0.90337 -0.86114 -0.74532 Alpha occ. eigenvalues -- -0.58411 -0.51672 -0.46836 -0.41304 -0.39556 Alpha occ. eigenvalues -- -0.34688 -0.32791 -0.31816 -0.25962 Alpha virt. eigenvalues -- -0.01462 0.00937 0.05629 0.09001 0.19046 Alpha virt. eigenvalues -- 0.29941 0.31713 0.39208 0.40407 0.42057 Alpha virt. eigenvalues -- 0.42983 0.43508 0.46261 0.47294 0.53997 Alpha virt. eigenvalues -- 0.55171 0.55487 0.60833 0.75874 0.80631 Alpha virt. eigenvalues -- 0.82061 0.82736 0.83551 0.85500 0.85594 Alpha virt. eigenvalues -- 0.87891 0.88129 0.90443 0.95847 1.02939 Alpha virt. eigenvalues -- 1.08187 1.09350 1.13256 1.37148 1.41873 Alpha virt. eigenvalues -- 1.59568 1.86457 1.88201 1.93119 2.06337 Alpha virt. eigenvalues -- 2.26313 2.32932 2.62638 2.67348 3.99184 Alpha virt. eigenvalues -- 4.13615 4.27570 4.36272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128030 0.577520 -0.041676 -0.078114 0.371598 0.263422 2 C 0.577520 5.128030 0.371598 0.263422 -0.041676 -0.078114 3 H -0.041676 0.371598 0.513510 -0.047237 -0.002296 0.003445 4 Cl -0.078114 0.263422 -0.047237 16.832348 0.003445 0.008013 5 H 0.371598 -0.041676 -0.002296 0.003445 0.513510 -0.047237 6 Cl 0.263422 -0.078114 0.003445 0.008013 -0.047237 16.832348 Mulliken charges: 1 1 C -0.220780 2 C -0.220780 3 H 0.202657 4 Cl 0.018123 5 H 0.202657 6 Cl 0.018123 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018123 2 C -0.018123 4 Cl 0.018123 6 Cl 0.018123 APT charges: 1 1 C 0.203719 2 C 0.203719 3 H 0.042825 4 Cl -0.246544 5 H 0.042825 6 Cl -0.246544 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.246544 2 C 0.246544 4 Cl -0.246544 6 Cl -0.246544 Electronic spatial extent (au): = 538.8389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0465 Tot= 2.0465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1781 YY= -37.1640 ZZ= -32.2763 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3053 YY= -1.2912 ZZ= 3.5965 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.1273 XYY= 0.0000 XXY= 0.0000 XXZ= -2.1139 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5333 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.9707 YYYY= -497.2094 ZZZZ= -134.8576 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -91.7191 XXZZ= -34.2833 YYZZ= -91.9881 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.833323395241D+02 E-N=-2.733013950631D+03 KE= 9.941901474195D+02 Symmetry A1 KE= 4.513066290624D+02 Symmetry A2 KE= 4.560517929008D+01 Symmetry B1 KE= 4.807635403449D+01 Symmetry B2 KE= 4.492019850325D+02 Exact polarizability: 18.424 0.000 57.805 0.000 0.000 41.704 Approx polarizability: 26.002 0.000 87.495 0.000 0.000 63.088 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 --- -8.9583 -7.7112 -2.6885 -0.0067 -0.0056 -0.0028 Low frequencies --- 167.1439 419.5194 574.3678 Diagonal vibrational polarizability: 2.9690689 4.1879936 1.8792447 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 A1 A2 B2 Frequencies -- 167.1439 419.5194 574.3678 Red. masses -- 26.2689 3.9721 9.2883 Frc consts -- 0.4324 0.4119 1.8054 IR Inten -- 0.2581 0.0000 6.7823 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.29 0.35 0.00 0.00 0.00 0.46 0.21 2 6 0.00 0.01 0.29 -0.35 0.00 0.00 0.00 0.46 -0.21 3 1 0.00 -0.22 0.15 -0.61 0.00 0.00 0.00 0.36 -0.28 4 17 0.00 0.58 -0.10 0.06 0.00 0.00 0.00 -0.17 -0.11 5 1 0.00 0.22 0.15 0.61 0.00 0.00 0.00 0.36 0.28 6 17 0.00 -0.58 -0.10 -0.06 0.00 0.00 0.00 -0.17 0.11 4 5 6 A1 B1 B2 Frequencies -- 710.3280 715.8074 857.3832 Red. masses -- 9.0511 1.2301 4.5301 Frc consts -- 2.6907 0.3714 1.9621 IR Inten -- 23.8239 56.5301 86.9749 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.48 0.10 0.00 0.00 0.00 -0.07 0.35 2 6 0.00 -0.05 0.48 0.10 0.00 0.00 0.00 -0.07 -0.35 3 1 0.00 -0.36 0.31 -0.70 0.00 0.00 0.00 -0.33 -0.50 4 17 0.00 -0.12 -0.17 -0.01 0.00 0.00 0.00 0.03 0.09 5 1 0.00 0.36 0.31 -0.70 0.00 0.00 0.00 -0.33 0.50 6 17 0.00 0.12 -0.17 -0.01 0.00 0.00 0.00 0.03 -0.09 7 8 9 A2 A1 B2 Frequencies -- 898.6132 1235.2545 1337.2305 Red. masses -- 1.2386 1.0477 1.2209 Frc consts -- 0.5893 0.9419 1.2863 IR Inten -- 0.0000 0.0341 27.9044 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.00 0.00 -0.03 0.01 0.00 -0.06 0.08 2 6 -0.10 0.00 0.00 0.00 0.03 0.01 0.00 -0.06 -0.08 3 1 0.70 0.00 0.00 0.00 0.61 0.36 0.00 0.62 0.33 4 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 -0.70 0.00 0.00 0.00 -0.61 0.36 0.00 0.62 -0.33 6 17 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A1 B2 A1 Frequencies -- 1672.6234 3228.1522 3248.1783 Red. masses -- 7.5033 1.0849 1.0995 Frc consts -- 12.3680 6.6613 6.8346 IR Inten -- 36.6389 11.9103 2.7278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.54 -0.06 0.00 0.03 0.05 0.00 -0.04 -0.05 2 6 0.00 -0.54 -0.06 0.00 0.03 -0.05 0.00 0.04 -0.05 3 1 0.00 0.13 0.43 0.00 -0.36 0.60 0.00 -0.37 0.60 4 17 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.13 0.43 0.00 -0.36 -0.60 0.00 0.37 0.60 6 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 17 and mass 34.96885 Molecular mass: 95.95336 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 154.753478 746.952012 901.705490 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.55969 0.11596 0.09606 Rotational constants (GHZ): 11.66204 2.41614 2.00148 Zero-point vibrational energy 90106.3 (Joules/Mol) 21.53593 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 240.48 603.59 826.39 1022.00 1029.89 (Kelvin) 1233.58 1292.90 1777.25 1923.97 2406.53 4644.59 4673.40 Zero-point correction= 0.034320 (Hartree/Particle) Thermal correction to Energy= 0.038591 Thermal correction to Enthalpy= 0.039535 Thermal correction to Gibbs Free Energy= 0.006668 Sum of electronic and zero-point Energies= -997.744244 Sum of electronic and thermal Energies= -997.739972 Sum of electronic and thermal Enthalpies= -997.739028 Sum of electronic and thermal Free Energies= -997.771895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.216 13.385 69.174 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 24.770 Vibrational 22.439 7.423 4.809 Vibration 1 0.624 1.883 2.467 Vibration 2 0.782 1.428 0.894 Vibration 3 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.856485D-03 -3.067280 -7.062674 Total V=0 0.523174D+13 12.718647 29.285766 Vib (Bot) 0.401198D-15 -15.396641 -35.452076 Vib (Bot) 1 0.120682D+01 0.081642 0.187988 Vib (Bot) 2 0.418703D+00 -0.378094 -0.870594 Vib (Bot) 3 0.266799D+00 -0.573816 -1.321259 Vib (V=0) 0.245068D+01 0.389286 0.896364 Vib (V=0) 1 0.180630D+01 0.256789 0.591279 Vib (V=0) 2 0.115216D+01 0.061513 0.141638 Vib (V=0) 3 0.106673D+01 0.028054 0.064597 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369441D+08 7.567545 17.424917 Rotational 0.577850D+05 4.761815 10.964485 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088850 0.000000000 0.000070175 2 6 0.000088850 0.000000000 -0.000070175 3 1 -0.000028995 0.000000000 0.000023701 4 17 -0.000059855 0.000000000 0.000035229 5 1 -0.000028995 0.000000000 -0.000023701 6 17 -0.000059855 0.000000000 -0.000035229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088850 RMS 0.000046001 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069186 RMS 0.000035942 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. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63231 R2 0.00416 0.36870 R3 0.02650 0.00588 0.25185 R4 0.00416 0.00063 -0.00148 0.36870 R5 0.02650 -0.00148 0.00249 0.00588 0.25185 A1 0.00296 0.00782 -0.03667 -0.00176 0.00844 A2 0.02224 -0.00712 0.02246 0.00274 -0.00857 A3 -0.02520 -0.00070 0.01421 -0.00098 0.00013 A4 0.00296 -0.00176 0.00844 0.00782 -0.03667 A5 0.02224 0.00274 -0.00857 -0.00712 0.02246 A6 -0.02520 -0.00098 0.00013 -0.00070 0.01421 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08970 A2 -0.05954 0.12668 A3 -0.03016 -0.06714 0.09730 A4 -0.00336 0.00137 0.00199 0.08970 A5 0.00137 0.00867 -0.01004 -0.05954 0.12668 A6 0.00199 -0.01004 0.00805 -0.03016 -0.06714 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.09730 D1 0.00000 0.02144 D2 0.00000 0.00570 0.03190 D3 0.00000 0.00570 -0.01708 0.03190 D4 0.00000 -0.01004 0.00913 0.00913 0.02830 ITU= 0 Eigenvalues --- 0.02677 0.03780 0.04898 0.10922 0.11136 Eigenvalues --- 0.16326 0.20091 0.26004 0.27612 0.36915 Eigenvalues --- 0.36956 0.64115 Angle between quadratic step and forces= 18.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040441 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51621 -0.00001 0.00000 -0.00006 -0.00006 2.51615 R2 2.04842 -0.00001 0.00000 -0.00005 -0.00005 2.04837 R3 3.27471 0.00007 0.00000 0.00036 0.00036 3.27508 R4 2.04842 -0.00001 0.00000 -0.00005 -0.00005 2.04837 R5 3.27471 0.00007 0.00000 0.00036 0.00036 3.27508 A1 2.10164 0.00005 0.00000 0.00051 0.00051 2.10214 A2 2.19047 -0.00004 0.00000 -0.00024 -0.00024 2.19023 A3 1.99108 -0.00002 0.00000 -0.00027 -0.00027 1.99081 A4 2.10164 0.00005 0.00000 0.00051 0.00051 2.10214 A5 2.19047 -0.00004 0.00000 -0.00024 -0.00024 2.19023 A6 1.99108 -0.00002 0.00000 -0.00027 -0.00027 1.99081 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000843 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-6.743551D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3315 -DE/DX = 0.0 ! ! R2 R(1,5) 1.084 -DE/DX = 0.0 ! ! R3 R(1,6) 1.7329 -DE/DX = 0.0001 ! ! R4 R(2,3) 1.084 -DE/DX = 0.0 ! ! R5 R(2,4) 1.7329 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 120.4149 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 125.5045 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.0806 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4149 -DE/DX = 0.0001 ! ! A5 A(1,2,4) 125.5045 -DE/DX = 0.0 ! ! A6 A(3,2,4) 114.0806 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C2H2Cl2\BESSELMAN\13-Apr-201 8\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C2H2Cl2 cis\\0,1\C,-0.0347781079,0.,-0.0112598889\C,-0.0347781079 ,0.,1.3202598889\H,0.9000236004,0.,1.8690310308\Cl,-1.4454825131,0.,2. 3266719173\H,0.9000236004,0.,-0.5600310308\Cl,-1.4454825131,0.,-1.0176 719173\\Version=EM64L-G09RevD.01\State=1-A1\HF=-997.7785635\RMSD=1.887 e-09\RMSF=4.600e-05\ZeroPoint=0.0343197\Thermal=0.038591\Dipole=0.8051 478,0.,0.\DipoleDeriv=0.3896072,0.,0.7470924,0.,-0.1357555,0.,0.398894 ,0.,0.3573048,0.3896072,0.,-0.7470924,0.,-0.1357555,0.,-0.398894,0.,0. 3573048,-0.0469181,0.,0.0500011,0.,0.1724642,0.,0.0134079,0.,0.0029301 ,-0.3426891,0.,0.4391722,0.,-0.0367087,0.,0.1802611,0.,-0.3602349,-0.0 469181,0.,-0.0500011,0.,0.1724642,0.,-0.0134079,0.,0.0029301,-0.342689 1,0.,-0.4391722,0.,-0.0367087,0.,-0.1802611,0.,-0.3602349\Polar=41.703 6027,0.,18.4240586,0.,0.,57.8050658\PG=C02V [SGV(C2H2Cl2)]\NImag=0\\0. 51556466,0.,0.08878543,-0.08703264,0.,0.80667935,-0.08546189,0.,-0.002 82717,0.51556466,0.,-0.04541315,0.,0.,0.08878543,0.00282717,0.,-0.5583 6838,0.08703264,0.,0.80667935,0.00265197,0.,0.00120886,-0.27040415,0., -0.14119741,0.28565560,0.,0.00398850,0.,0.,-0.03009007,0.,0.,0.0207506 5,-0.02490217,0.,-0.01012746,-0.13630922,0.,-0.13065339,0.13725497,0., 0.14201264,-0.01809792,0.,0.01390522,-0.14425268,0.,0.06645168,-0.0212 8403,0.,0.02451247,0.17575161,0.,0.00569493,0.,0.,-0.02296564,0.,0.,0. 00260774,0.,0.,0.01101995,0.03861385,0.,-0.02267037,0.06581544,0.,-0.0 8485974,0.00056604,0.,0.00260113,-0.10412660,0.,0.10944467,-0.27040415 ,0.,0.14119741,0.00265197,0.,-0.00120886,0.00085299,0.,0.00003144,0.00 252761,0.,-0.00219898,0.28565560,0.,-0.03009007,0.,0.,0.00398850,0.,0. ,-0.00505151,0.,0.,0.00779469,0.,0.,0.02075065,0.13630922,0.,-0.130653 39,0.02490217,0.,-0.01012746,-0.00003144,0.,0.00007362,0.00058749,0.,- 0.00390654,-0.13725497,0.,0.14201264,-0.14425268,0.,-0.06645168,-0.018 09792,0.,-0.01390522,0.00252761,0.,-0.00058749,0.00535541,0.,0.0013302 5,-0.02128403,0.,-0.02451247,0.17575161,0.,-0.02296564,0.,0.,0.0056949 3,0.,0.,0.00779469,0.,0.,-0.00415168,0.,0.,0.00260774,0.,0.,0.01101995 ,-0.06581544,0.,-0.08485974,-0.03861385,0.,-0.02267037,0.00219898,0.,- 0.00390654,-0.00133025,0.,-0.00060915,-0.00056604,0.,0.00260113,0.1041 2660,0.,0.10944467\\-0.00008885,0.,-0.00007017,-0.00008885,0.,0.000070 17,0.00002900,0.,-0.00002370,0.00005985,0.,-0.00003523,0.00002900,0.,0 .00002370,0.00005985,0.,0.00003523\\\@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 12.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:25:32 2018.