Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254282/Gau-25061.inp" -scrdir="/scratch/webmo-13362/254282/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 25062. 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 gem ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 Cl 1 B4 2 A3 3 D2 0 Cl 1 B5 2 A4 3 D3 0 Variables: B1 1.309 B2 1.09 B3 1.09 B4 1.76 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) 1.76 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) 1.09 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 1 0 -0.943968 0.000000 1.854000 5 17 0 1.524205 0.000000 -0.880000 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 H 2.080479 1.090000 1.887935 0.000000 5 Cl 1.760000 2.667381 2.794894 3.683291 0.000000 6 Cl 1.760000 2.667381 3.683291 2.794894 3.048409 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] 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 0.000000 0.382458 2 6 0 0.000000 0.000000 1.691458 3 1 0 0.000000 0.943968 2.236458 4 1 0 0.000000 -0.943968 2.236458 5 17 0 0.000000 1.524205 -0.497542 6 17 0 0.000000 -1.524205 -0.497542 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9992583 3.0764137 2.2218993 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 22 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 187.0094949186 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 1.05D-02 NBF= 32 7 11 22 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 11 22 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) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4422607. 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) = -997.772786177 A.U. after 14 cycles NFock= 14 Conv=0.11D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.57018-101.57018 -10.31230 -10.21407 -9.48640 Alpha occ. eigenvalues -- -9.48638 -7.25084 -7.25082 -7.24032 -7.24031 Alpha occ. eigenvalues -- -7.24015 -7.24014 -0.91804 -0.84460 -0.75971 Alpha occ. eigenvalues -- -0.57339 -0.50194 -0.47195 -0.40845 -0.40806 Alpha occ. eigenvalues -- -0.34393 -0.33660 -0.32302 -0.26846 Alpha virt. eigenvalues -- -0.01778 -0.01324 0.03462 0.12035 0.19675 Alpha virt. eigenvalues -- 0.26035 0.32047 0.37681 0.40399 0.41210 Alpha virt. eigenvalues -- 0.41310 0.44494 0.46801 0.48108 0.50875 Alpha virt. eigenvalues -- 0.53893 0.60459 0.65700 0.67107 0.77472 Alpha virt. eigenvalues -- 0.80553 0.82402 0.83072 0.84954 0.85190 Alpha virt. eigenvalues -- 0.85345 0.91994 0.95134 0.97011 1.02187 Alpha virt. eigenvalues -- 1.07881 1.10644 1.23889 1.33422 1.45512 Alpha virt. eigenvalues -- 1.54881 1.85914 1.91535 1.94078 2.07346 Alpha virt. eigenvalues -- 2.26195 2.35318 2.57822 2.69589 3.98265 Alpha virt. eigenvalues -- 4.14694 4.26526 4.33526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.069592 0.639222 -0.031056 -0.031056 0.247574 0.247574 2 C 0.639222 5.082072 0.370147 0.370147 -0.085080 -0.085080 3 H -0.031056 0.370147 0.500692 -0.026783 -0.002716 0.004012 4 H -0.031056 0.370147 -0.026783 0.500692 0.004012 -0.002716 5 Cl 0.247574 -0.085080 -0.002716 0.004012 16.856706 -0.051430 6 Cl 0.247574 -0.085080 0.004012 -0.002716 -0.051430 16.856706 Mulliken charges: 1 1 C -0.141851 2 C -0.291428 3 H 0.185705 4 H 0.185705 5 Cl 0.030934 6 Cl 0.030934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.141851 2 C 0.079982 5 Cl 0.030934 6 Cl 0.030934 Electronic spatial extent (au): = 498.9445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5163 Tot= 1.5163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1638 YY= -36.0614 ZZ= -33.7690 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1657 YY= -0.0634 ZZ= 2.2291 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3757 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5244 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1447 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8568 YYYY= -369.8851 ZZZZ= -193.6331 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.0763 XXZZ= -44.5392 YYZZ= -89.6461 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.870094949186D+02 E-N=-2.740194745360D+03 KE= 9.941941644715D+02 Symmetry A1 KE= 4.835273314841D+02 Symmetry A2 KE= 4.588982282418D+01 Symmetry B1 KE= 4.789425002547D+01 Symmetry B2 KE= 4.168827601378D+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 0.000000000 0.000000000 -0.019156437 2 6 0.000000000 0.000000000 0.028481909 3 1 -0.005019777 0.000000000 0.000176871 4 1 0.005019777 0.000000000 0.000176871 5 17 -0.011331133 0.000000000 -0.004839607 6 17 0.011331133 0.000000000 -0.004839607 ------------------------------------------------------------------- Cartesian Forces: Max 0.028481909 RMS 0.009226411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028835650 RMS 0.010688396 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 0.29539 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 0.34813 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 0.25000 A2 0.00000 0.25000 A3 0.00000 0.00000 0.25000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 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 --- 0.25000 0.25000 0.29539 0.29539 0.34813 Eigenvalues --- 0.34813 0.64754 RFO step: Lambda=-4.67709302D-03 EMin= 3.29251128D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05827163 RMS(Int)= 0.00114265 Iteration 2 RMS(Cart)= 0.00107860 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47365 0.02884 0.00000 0.04421 0.04421 2.51786 R2 3.32592 -0.00739 0.00000 -0.02464 -0.02464 3.30128 R3 3.32592 -0.00739 0.00000 -0.02464 -0.02464 3.30128 R4 2.05980 -0.00426 0.00000 -0.01207 -0.01207 2.04773 R5 2.05980 -0.00426 0.00000 -0.01207 -0.01207 2.04773 A1 2.09440 0.01093 0.00000 0.04291 0.04291 2.13730 A2 2.09440 0.01093 0.00000 0.04291 0.04291 2.13730 A3 2.09440 -0.02186 0.00000 -0.08582 -0.08582 2.00858 A4 2.09440 0.00183 0.00000 0.01110 0.01110 2.10550 A5 2.09440 0.00183 0.00000 0.01110 0.01110 2.10550 A6 2.09440 -0.00366 0.00000 -0.02221 -0.02221 2.07219 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 0.028836 0.000450 NO RMS Force 0.010688 0.000300 NO Maximum Displacement 0.099167 0.001800 NO RMS Displacement 0.058126 0.001200 NO Predicted change in Energy=-2.374201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.005096 2 6 0 0.000000 0.000000 1.337491 3 1 0 0.932362 0.000000 1.889684 4 1 0 -0.932362 0.000000 1.889684 5 17 0 1.474053 0.000000 -0.932477 6 17 0 -1.474053 0.000000 -0.932477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332396 0.000000 3 H 2.102610 1.083612 0.000000 4 H 2.102610 1.083612 1.864724 0.000000 5 Cl 1.746962 2.706583 2.873677 3.708831 0.000000 6 Cl 1.746962 2.706583 3.708831 2.873677 2.948107 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] 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 0.000000 0.419040 2 6 0 0.000000 0.000000 1.751436 3 1 0 0.000000 0.932362 2.303628 4 1 0 0.000000 -0.932362 2.303628 5 17 0 0.000000 1.474053 -0.518533 6 17 0 0.000000 -1.474053 -0.518533 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4217331 3.2877629 2.2784358 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 22 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 188.1279756177 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 1.12D-02 NBF= 32 7 11 22 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 11 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/254282/Gau-25062.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) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (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=4422607. 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) = -997.775251066 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.000000000 0.000000000 0.003944206 2 6 0.000000000 0.000000000 -0.003504367 3 1 0.000248346 0.000000000 -0.000115029 4 1 -0.000248346 0.000000000 -0.000115029 5 17 -0.001919306 0.000000000 -0.000104890 6 17 0.001919306 0.000000000 -0.000104890 ------------------------------------------------------------------- Cartesian Forces: Max 0.003944206 RMS 0.001401916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003734426 RMS 0.001369040 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= -2.46D-03 DEPred=-2.37D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.7043D-01 Trust test= 1.04D+00 RLast= 1.23D-01 DXMaxT set to 3.70D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.70732 R2 0.00269 0.29151 R3 0.00269 -0.00388 0.29151 R4 -0.00610 -0.00087 -0.00087 0.34866 R5 -0.00610 -0.00087 -0.00087 0.00053 0.34866 A1 0.00410 0.00428 0.00428 0.00020 0.00020 A2 0.00410 0.00428 0.00428 0.00020 0.00020 A3 -0.00820 -0.00856 -0.00856 -0.00039 -0.00039 A4 0.00343 0.00022 0.00022 -0.00034 -0.00034 A5 0.00343 0.00022 0.00022 -0.00034 -0.00034 A6 -0.00685 -0.00043 -0.00043 0.00068 0.00068 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 0.24609 A2 -0.00391 0.24609 A3 0.00782 0.00782 0.23435 A4 0.00017 0.00017 -0.00034 0.16020 A5 0.00017 0.00017 -0.00034 0.00020 0.16020 A6 -0.00034 -0.00034 0.00068 -0.00039 -0.00039 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 0.16078 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 0.16000 0.16102 Eigenvalues --- 0.22295 0.25000 0.29092 0.29539 0.34813 Eigenvalues --- 0.34903 0.70791 RFO step: Lambda=-7.11225473D-05 EMin= 3.29251128D-02 Quartic linear search produced a step of 0.04689. Iteration 1 RMS(Cart)= 0.00615925 RMS(Int)= 0.00002053 Iteration 2 RMS(Cart)= 0.00001967 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51786 -0.00373 0.00207 -0.00750 -0.00542 2.51244 R2 3.30128 -0.00156 -0.00116 -0.00470 -0.00585 3.29543 R3 3.30128 -0.00156 -0.00116 -0.00470 -0.00585 3.29543 R4 2.04773 0.00016 -0.00057 0.00087 0.00031 2.04804 R5 2.04773 0.00016 -0.00057 0.00087 0.00031 2.04804 A1 2.13730 0.00123 0.00201 0.00367 0.00569 2.14299 A2 2.13730 0.00123 0.00201 0.00367 0.00569 2.14299 A3 2.00858 -0.00246 -0.00402 -0.00735 -0.01137 1.99721 A4 2.10550 -0.00015 0.00052 -0.00140 -0.00088 2.10461 A5 2.10550 -0.00015 0.00052 -0.00140 -0.00088 2.10461 A6 2.07219 0.00031 -0.00104 0.00281 0.00177 2.07396 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 0.003734 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.015040 0.001800 NO RMS Displacement 0.006162 0.001200 NO Predicted change in Energy=-4.100414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.009007 2 6 0 0.000000 0.000000 1.338533 3 1 0 0.932990 0.000000 1.889984 4 1 0 -0.932990 0.000000 1.889984 5 17 0 1.466094 0.000000 -0.935254 6 17 0 -1.466094 0.000000 -0.935254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329525 0.000000 3 H 2.099653 1.083775 0.000000 4 H 2.099653 1.083775 1.865980 0.000000 5 Cl 1.743864 2.705465 2.875095 3.706424 0.000000 6 Cl 1.743864 2.705465 3.706424 2.875095 2.932189 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] 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 0.000000 0.424287 2 6 0 0.000000 0.000000 1.753813 3 1 0 0.000000 0.932990 2.305264 4 1 0 0.000000 -0.932990 2.305264 5 17 0 0.000000 1.466094 -0.519974 6 17 0 0.000000 -1.466094 -0.519974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921746 3.3230919 2.2925119 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 22 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 188.5699362144 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 1.10D-02 NBF= 32 7 11 22 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 11 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/254282/Gau-25062.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) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=4422607. 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) = -997.775290482 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 0.000000000 0.000000000 0.000746159 2 6 0.000000000 0.000000000 -0.000420904 3 1 0.000048525 0.000000000 -0.000000148 4 1 -0.000048525 0.000000000 -0.000000148 5 17 0.000315901 0.000000000 -0.000162479 6 17 -0.000315901 0.000000000 -0.000162479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746159 RMS 0.000234640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421201 RMS 0.000171506 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= -3.94D-05 DEPred=-4.10D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 6.2298D-01 5.1683D-02 Trust test= 9.61D-01 RLast= 1.72D-02 DXMaxT set to 3.70D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66954 R2 0.00329 0.30537 R3 0.00329 0.00998 0.30537 R4 -0.00372 -0.00010 -0.00010 0.34855 R5 -0.00372 -0.00010 -0.00010 0.00042 0.34855 A1 0.01081 -0.00153 -0.00153 -0.00049 -0.00049 A2 0.01081 -0.00153 -0.00153 -0.00049 -0.00049 A3 -0.02161 0.00306 0.00306 0.00099 0.00099 A4 0.00177 0.00015 0.00015 -0.00024 -0.00024 A5 0.00177 0.00015 0.00015 -0.00024 -0.00024 A6 -0.00355 -0.00030 -0.00030 0.00048 0.00048 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 0.24680 A2 -0.00320 0.24680 A3 0.00640 0.00640 0.23720 A4 0.00048 0.00048 -0.00097 0.16012 A5 0.00048 0.00048 -0.00097 0.00012 0.16012 A6 -0.00097 -0.00097 0.00194 -0.00025 -0.00025 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 0.16049 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 0.16000 0.16059 Eigenvalues --- 0.22895 0.25000 0.29539 0.31566 0.34813 Eigenvalues --- 0.34889 0.67131 RFO step: Lambda=-9.95618785D-07 EMin= 3.29251128D-02 Quartic linear search produced a step of -0.03538. Iteration 1 RMS(Cart)= 0.00045999 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.14D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51244 -0.00042 0.00019 -0.00082 -0.00063 2.51181 R2 3.29543 0.00035 0.00021 0.00092 0.00112 3.29655 R3 3.29543 0.00035 0.00021 0.00092 0.00112 3.29655 R4 2.04804 0.00004 -0.00001 0.00012 0.00011 2.04815 R5 2.04804 0.00004 -0.00001 0.00012 0.00011 2.04815 A1 2.14299 -0.00004 -0.00020 0.00009 -0.00011 2.14287 A2 2.14299 -0.00004 -0.00020 0.00009 -0.00011 2.14287 A3 1.99721 0.00008 0.00040 -0.00017 0.00023 1.99744 A4 2.10461 -0.00002 0.00003 -0.00013 -0.00010 2.10452 A5 2.10461 -0.00002 0.00003 -0.00013 -0.00010 2.10452 A6 2.07396 0.00003 -0.00006 0.00026 0.00020 2.07415 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 0.000421 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000460 0.001200 YES Predicted change in Energy=-5.524882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3295 -DE/DX = -0.0004 ! ! R2 R(1,5) 1.7439 -DE/DX = 0.0004 ! ! R3 R(1,6) 1.7439 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.7842 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.7842 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.4316 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.5856 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.5856 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.8289 -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 0.000000 0.000000 0.009007 2 6 0 0.000000 0.000000 1.338533 3 1 0 0.932990 0.000000 1.889984 4 1 0 -0.932990 0.000000 1.889984 5 17 0 1.466094 0.000000 -0.935254 6 17 0 -1.466094 0.000000 -0.935254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329525 0.000000 3 H 2.099653 1.083775 0.000000 4 H 2.099653 1.083775 1.865980 0.000000 5 Cl 1.743864 2.705465 2.875095 3.706424 0.000000 6 Cl 1.743864 2.705465 3.706424 2.875095 2.932189 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] 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 0.000000 0.424287 2 6 0 0.000000 0.000000 1.753813 3 1 0 0.000000 0.932990 2.305264 4 1 0 0.000000 -0.932990 2.305264 5 17 0 0.000000 1.466094 -0.519974 6 17 0 0.000000 -1.466094 -0.519974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921746 3.3230919 2.2925119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56908-101.56908 -10.31388 -10.21586 -9.48566 Alpha occ. eigenvalues -- -9.48565 -7.24999 -7.24998 -7.23966 -7.23965 Alpha occ. eigenvalues -- -7.23935 -7.23935 -0.92254 -0.84296 -0.75788 Alpha occ. eigenvalues -- -0.57620 -0.49877 -0.47661 -0.41022 -0.40953 Alpha occ. eigenvalues -- -0.34756 -0.33506 -0.31845 -0.26616 Alpha virt. eigenvalues -- -0.01689 -0.00592 0.03619 0.12101 0.19654 Alpha virt. eigenvalues -- 0.26217 0.31327 0.37559 0.40775 0.41087 Alpha virt. eigenvalues -- 0.41103 0.44907 0.46991 0.48003 0.50185 Alpha virt. eigenvalues -- 0.54114 0.60509 0.64553 0.67787 0.77510 Alpha virt. eigenvalues -- 0.81152 0.82243 0.82883 0.85224 0.85284 Alpha virt. eigenvalues -- 0.85711 0.92195 0.93628 0.96305 1.03628 Alpha virt. eigenvalues -- 1.07982 1.10291 1.26145 1.32048 1.45953 Alpha virt. eigenvalues -- 1.55488 1.85344 1.91819 1.95956 2.04456 Alpha virt. eigenvalues -- 2.24717 2.33167 2.59452 2.67067 3.97773 Alpha virt. eigenvalues -- 4.15025 4.27391 4.33904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081569 0.628539 -0.028647 -0.028647 0.249032 0.249032 2 C 0.628539 5.087559 0.370213 0.370213 -0.080031 -0.080031 3 H -0.028647 0.370213 0.499525 -0.028505 -0.002025 0.003586 4 H -0.028647 0.370213 -0.028505 0.499525 0.003586 -0.002025 5 Cl 0.249032 -0.080031 -0.002025 0.003586 16.860791 -0.069171 6 Cl 0.249032 -0.080031 0.003586 -0.002025 -0.069171 16.860791 Mulliken charges: 1 1 C -0.150878 2 C -0.296462 3 H 0.185853 4 H 0.185853 5 Cl 0.037817 6 Cl 0.037817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150878 2 C 0.075243 5 Cl 0.037817 6 Cl 0.037817 Electronic spatial extent (au): = 487.8450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5107 Tot= 1.5107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1620 YY= -36.2042 ZZ= -33.3812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2462 YY= -0.2884 ZZ= 2.5346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.5875 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7660 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.4277 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8720 YYYY= -348.5840 ZZZZ= -203.4520 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5637 XXZZ= -47.0610 YYZZ= -86.4295 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.885699362144D+02 E-N=-2.743321135767D+03 KE= 9.941935668624D+02 Symmetry A1 KE= 4.834404337473D+02 Symmetry A2 KE= 4.591679405549D+01 Symmetry B1 KE= 4.784054201452D+01 Symmetry B2 KE= 4.169957970451D+02 B after Tr= 0.000000 0.000000 0.062024 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 H,2,B3,1,A2,3,D1,0 Cl,1,B4,2,A3,3,D2,0 Cl,1,B5,2,A4,3,D3,0 Variables: B1=1.32952536 B2=1.08377527 B3=1.08377527 B4=1.74386435 B5=1.74386435 A1=120.58555471 A2=120.58555471 A3=122.78421135 A4=122.78421135 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 gem\\0,1\C, 0.,0.,0.0090074483\C,0.,0.,1.3385328045\H,0.9329899818,0.,1.8899840955 \H,-0.9329899818,0.,1.8899840955\Cl,1.4660943953,0.,-0.9352542219\Cl,- 1.4660943953,0.,-0.9352542219\\Version=EM64L-G09RevD.01\State=1-A1\HF= -997.7752905\RMSD=1.766e-09\RMSF=2.346e-04\Dipole=0.,0.,0.5943714\Quad rupole=-0.2144306,-1.6699672,1.8843978,0.,0.,0.\PG=C02V [C2(C1C1),SGV( H2Cl2)]\\@ MAN IS THE MEASURE OF ALL THINGS. -- PROTAGORAS (5TH CENTURY B.C.) Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:26:27 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-13362/254282/Gau-25062.chk" ----------- C2H2Cl2 gem ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.0090074483 C,0,0.,0.,1.3385328045 H,0,0.9329899818,0.,1.8899840955 H,0,-0.9329899818,0.,1.8899840955 Cl,0,1.4660943953,0.,-0.9352542219 Cl,0,-1.4660943953,0.,-0.9352542219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3295 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.7439 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.7439 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0838 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 122.7842 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.7842 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 114.4316 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5856 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 120.5856 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 118.8289 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 0.000000 0.000000 0.009007 2 6 0 0.000000 0.000000 1.338533 3 1 0 0.932990 0.000000 1.889984 4 1 0 -0.932990 0.000000 1.889984 5 17 0 1.466094 0.000000 -0.935254 6 17 0 -1.466094 0.000000 -0.935254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329525 0.000000 3 H 2.099653 1.083775 0.000000 4 H 2.099653 1.083775 1.865980 0.000000 5 Cl 1.743864 2.705465 2.875095 3.706424 0.000000 6 Cl 1.743864 2.705465 3.706424 2.875095 2.932189 6 6 Cl 0.000000 Stoichiometry C2H2Cl2 Framework group C2V[C2(CC),SGV(H2Cl2)] 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 0.000000 0.424287 2 6 0 0.000000 0.000000 1.753813 3 1 0 0.000000 0.932990 2.305264 4 1 0 0.000000 -0.932990 2.305264 5 17 0 0.000000 1.466094 -0.519974 6 17 0 0.000000 -1.466094 -0.519974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3921746 3.3230919 2.2925119 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 22 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 22 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 188.5699362144 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 2.25D+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= 1.10D-02 NBF= 32 7 11 22 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 11 22 Initial guess from the checkpoint file: "/scratch/webmo-13362/254282/Gau-25062.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) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=4422607. 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) = -997.775290482 A.U. after 1 cycles NFock= 1 Conv=0.84D-09 -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=4389795. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 7.68D-15 6.67D-09 XBig12= 5.61D+01 6.13D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 7.68D-15 6.67D-09 XBig12= 6.96D+00 7.41D-01. 15 vectors produced by pass 2 Test12= 7.68D-15 6.67D-09 XBig12= 1.19D-01 1.14D-01. 15 vectors produced by pass 3 Test12= 7.68D-15 6.67D-09 XBig12= 2.28D-03 1.50D-02. 15 vectors produced by pass 4 Test12= 7.68D-15 6.67D-09 XBig12= 6.61D-06 7.69D-04. 15 vectors produced by pass 5 Test12= 7.68D-15 6.67D-09 XBig12= 1.23D-08 2.03D-05. 4 vectors produced by pass 6 Test12= 7.68D-15 6.67D-09 XBig12= 1.29D-11 7.81D-07. 2 vectors produced by pass 7 Test12= 7.68D-15 6.67D-09 XBig12= 1.19D-14 2.65D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 96 with 15 vectors. Isotropic polarizability for W= 0.000000 39.61 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 (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) Virtual (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.56908-101.56908 -10.31388 -10.21586 -9.48566 Alpha occ. eigenvalues -- -9.48565 -7.24999 -7.24998 -7.23966 -7.23965 Alpha occ. eigenvalues -- -7.23935 -7.23935 -0.92254 -0.84296 -0.75788 Alpha occ. eigenvalues -- -0.57620 -0.49877 -0.47661 -0.41022 -0.40953 Alpha occ. eigenvalues -- -0.34756 -0.33506 -0.31845 -0.26616 Alpha virt. eigenvalues -- -0.01689 -0.00592 0.03619 0.12101 0.19654 Alpha virt. eigenvalues -- 0.26217 0.31327 0.37559 0.40775 0.41087 Alpha virt. eigenvalues -- 0.41103 0.44907 0.46991 0.48003 0.50185 Alpha virt. eigenvalues -- 0.54114 0.60509 0.64553 0.67787 0.77510 Alpha virt. eigenvalues -- 0.81152 0.82243 0.82883 0.85224 0.85284 Alpha virt. eigenvalues -- 0.85711 0.92195 0.93628 0.96305 1.03628 Alpha virt. eigenvalues -- 1.07982 1.10291 1.26145 1.32048 1.45953 Alpha virt. eigenvalues -- 1.55488 1.85344 1.91819 1.95956 2.04456 Alpha virt. eigenvalues -- 2.24717 2.33167 2.59452 2.67067 3.97773 Alpha virt. eigenvalues -- 4.15025 4.27391 4.33904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.081569 0.628539 -0.028647 -0.028647 0.249032 0.249032 2 C 0.628539 5.087559 0.370213 0.370213 -0.080031 -0.080031 3 H -0.028647 0.370213 0.499525 -0.028505 -0.002025 0.003586 4 H -0.028647 0.370213 -0.028505 0.499525 0.003586 -0.002025 5 Cl 0.249032 -0.080031 -0.002025 0.003586 16.860791 -0.069171 6 Cl 0.249032 -0.080031 0.003586 -0.002025 -0.069171 16.860791 Mulliken charges: 1 1 C -0.150878 2 C -0.296462 3 H 0.185853 4 H 0.185853 5 Cl 0.037818 6 Cl 0.037818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.150878 2 C 0.075243 5 Cl 0.037818 6 Cl 0.037818 APT charges: 1 1 C 0.761470 2 C -0.282001 3 H 0.074068 4 H 0.074068 5 Cl -0.313803 6 Cl -0.313803 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.761470 2 C -0.133865 5 Cl -0.313803 6 Cl -0.313803 Electronic spatial extent (au): = 487.8450 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.5107 Tot= 1.5107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1620 YY= -36.2042 ZZ= -33.3812 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2462 YY= -0.2884 ZZ= 2.5346 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.5875 XYY= 0.0000 XXY= 0.0000 XXZ= -2.7660 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.4277 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8720 YYYY= -348.5840 ZZZZ= -203.4520 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -69.5637 XXZZ= -47.0610 YYZZ= -86.4295 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.885699362144D+02 E-N=-2.743321134626D+03 KE= 9.941935664477D+02 Symmetry A1 KE= 4.834404335957D+02 Symmetry A2 KE= 4.591679400920D+01 Symmetry B1 KE= 4.784054192384D+01 Symmetry B2 KE= 4.169957969190D+02 Exact polarizability: 18.424 0.000 49.144 0.000 0.000 51.251 Approx polarizability: 26.100 0.000 70.531 0.000 0.000 80.671 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 --- -14.5622 -10.6783 -7.0300 -0.0039 -0.0038 -0.0021 Low frequencies --- 300.4120 379.7672 470.3941 Diagonal vibrational polarizability: 2.0564965 7.0900193 1.9675307 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 B2 B1 Frequencies -- 300.4120 379.7672 470.3936 Red. masses -- 19.0016 3.0142 6.5982 Frc consts -- 1.0104 0.2561 0.8602 IR Inten -- 0.0578 0.2206 3.1269 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.37 0.00 -0.08 0.00 0.67 0.00 0.00 2 6 0.00 0.00 -0.38 0.00 0.30 0.00 -0.17 0.00 0.00 3 1 0.00 0.00 -0.37 0.00 0.53 -0.39 -0.51 0.00 0.00 4 1 0.00 0.00 -0.37 0.00 0.53 0.39 -0.51 0.00 0.00 5 17 0.00 0.45 0.14 0.00 -0.05 0.11 -0.07 0.00 0.00 6 17 0.00 -0.45 0.14 0.00 -0.05 -0.11 -0.07 0.00 0.00 4 5 6 A1 A2 B2 Frequencies -- 598.2158 695.3701 773.7382 Red. masses -- 9.2029 1.0192 3.3446 Frc consts -- 1.9404 0.2904 1.1797 IR Inten -- 17.3029 0.0000 105.4107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.38 0.00 2 6 0.00 0.00 0.47 0.00 0.00 0.00 0.00 0.12 0.00 3 1 0.00 -0.01 0.50 0.71 0.00 0.00 0.00 -0.23 0.60 4 1 0.00 0.01 0.50 -0.71 0.00 0.00 0.00 -0.23 -0.60 5 17 0.00 0.19 -0.16 -0.01 0.00 0.00 0.00 -0.08 0.05 6 17 0.00 -0.19 -0.16 0.01 0.00 0.00 0.00 -0.08 -0.05 7 8 9 B1 B2 A1 Frequencies -- 890.5707 1104.4279 1422.9312 Red. masses -- 1.3292 1.9025 1.1742 Frc consts -- 0.6211 1.3673 1.4007 IR Inten -- 49.4001 104.7209 0.4310 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.22 0.00 0.00 0.00 -0.12 2 6 0.16 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 0.00 3 1 -0.70 0.00 0.00 0.00 0.22 -0.64 0.00 -0.34 0.61 4 1 -0.70 0.00 0.00 0.00 0.22 0.64 0.00 0.34 0.61 5 17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 6 17 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 10 11 12 A1 A1 B2 Frequencies -- 1684.0193 3198.3260 3290.5427 Red. masses -- 5.2943 1.0594 1.1192 Frc consts -- 8.8461 6.3846 7.1402 IR Inten -- 67.3327 1.6925 0.0196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.44 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 -0.44 0.00 0.00 -0.07 0.00 -0.10 0.00 3 1 0.00 -0.48 0.27 0.00 0.61 0.35 0.00 0.60 0.36 4 1 0.00 0.48 0.27 0.00 -0.61 0.35 0.00 0.60 -0.36 5 17 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 5 has atomic number 17 and mass 34.96885 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 -- 244.142124 543.090971 787.233095 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) 0.35477 0.15948 0.11002 Rotational constants (GHZ): 7.39217 3.32309 2.29251 Zero-point vibrational energy 88575.8 (Joules/Mol) 21.17012 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 432.23 546.40 676.79 860.70 1000.48 (Kelvin) 1113.24 1281.33 1589.02 2047.28 2422.93 4601.67 4734.35 Zero-point correction= 0.033737 (Hartree/Particle) Thermal correction to Energy= 0.038017 Thermal correction to Enthalpy= 0.038961 Thermal correction to Gibbs Free Energy= 0.006282 Sum of electronic and zero-point Energies= -997.741554 Sum of electronic and thermal Energies= -997.737274 Sum of electronic and thermal Enthalpies= -997.736330 Sum of electronic and thermal Free Energies= -997.769009 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.856 13.958 68.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.595 Rotational 0.889 2.981 24.771 Vibrational 22.078 7.997 4.413 Vibration 1 0.693 1.673 1.415 Vibration 2 0.750 1.513 1.040 Vibration 3 0.827 1.316 0.736 Vibration 4 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.128997D-02 -2.889422 -6.653139 Total V=0 0.424977D+13 12.628366 29.077887 Vib (Bot) 0.603820D-15 -15.219093 -35.043256 Vib (Bot) 1 0.632906D+00 -0.198660 -0.457433 Vib (Bot) 2 0.476173D+00 -0.322235 -0.741973 Vib (Bot) 3 0.358462D+00 -0.445557 -1.025932 Vib (Bot) 4 0.250067D+00 -0.601944 -1.386028 Vib (V=0) 0.198927D+01 0.298695 0.687770 Vib (V=0) 1 0.130658D+01 0.116136 0.267413 Vib (V=0) 2 0.119046D+01 0.075716 0.174344 Vib (V=0) 3 0.111522D+01 0.047360 0.109051 Vib (V=0) 4 0.105905D+01 0.024915 0.057369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.369441D+08 7.567545 17.424917 Rotational 0.578263D+05 4.762126 10.965200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000746155 2 6 0.000000000 0.000000000 -0.000420914 3 1 0.000048529 0.000000000 -0.000000144 4 1 -0.000048529 0.000000000 -0.000000144 5 17 0.000315900 0.000000000 -0.000162476 6 17 -0.000315900 0.000000000 -0.000162476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746155 RMS 0.000234640 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000421203 RMS 0.000171506 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 0.63294 R2 0.02576 0.23258 R3 0.02576 0.02916 0.23258 R4 0.00364 -0.00042 -0.00041 0.37113 R5 0.00364 -0.00041 -0.00042 0.00168 0.37113 A1 0.01327 0.02757 -0.04334 -0.00557 0.00553 A2 0.01327 -0.04334 0.02757 0.00553 -0.00557 A3 -0.02654 0.01577 0.01577 0.00004 0.00004 A4 0.01158 -0.00253 0.00471 0.00496 -0.01006 A5 0.01158 0.00471 -0.00253 -0.01006 0.00496 A6 -0.02316 -0.00218 -0.00218 0.00510 0.00510 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 0.13882 A2 -0.06412 0.13882 A3 -0.07470 -0.07470 0.14940 A4 -0.00393 0.00588 -0.00194 0.07757 A5 0.00588 -0.00393 -0.00194 -0.04247 0.07757 A6 -0.00194 -0.00194 0.00388 -0.03510 -0.03510 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 0.07019 D1 0.00000 0.02667 D2 0.00000 0.01307 0.03515 D3 0.00000 0.00113 -0.02095 0.03515 D4 0.00000 -0.01247 0.00113 0.01307 0.02667 ITU= 0 Eigenvalues --- 0.02841 0.03297 0.06227 0.10327 0.11814 Eigenvalues --- 0.13215 0.20495 0.27419 0.27533 0.37137 Eigenvalues --- 0.37305 0.64027 Angle between quadratic step and forces= 20.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049587 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.30D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51244 -0.00042 0.00000 -0.00077 -0.00077 2.51167 R2 3.29543 0.00035 0.00000 0.00143 0.00143 3.29685 R3 3.29543 0.00035 0.00000 0.00143 0.00143 3.29685 R4 2.04804 0.00004 0.00000 0.00012 0.00012 2.04816 R5 2.04804 0.00004 0.00000 0.00012 0.00012 2.04816 A1 2.14299 -0.00004 0.00000 -0.00002 -0.00002 2.14297 A2 2.14299 -0.00004 0.00000 -0.00002 -0.00002 2.14297 A3 1.99721 0.00008 0.00000 0.00004 0.00004 1.99725 A4 2.10461 -0.00002 0.00000 -0.00010 -0.00010 2.10452 A5 2.10461 -0.00002 0.00000 -0.00010 -0.00010 2.10452 A6 2.07396 0.00003 0.00000 0.00020 0.00020 2.07415 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 0.000421 0.000450 YES RMS Force 0.000172 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-6.783934D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3295 -DE/DX = -0.0004 ! ! R2 R(1,5) 1.7439 -DE/DX = 0.0004 ! ! R3 R(1,6) 1.7439 -DE/DX = 0.0004 ! ! R4 R(2,3) 1.0838 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,5) 122.7842 -DE/DX = 0.0 ! ! A2 A(2,1,6) 122.7842 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.4316 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.5856 -DE/DX = 0.0 ! ! A5 A(1,2,4) 120.5856 -DE/DX = 0.0 ! ! A6 A(3,2,4) 118.8289 -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 gem\\0,1\C,0.,0.,0.0090074483\C,0.,0.,1.3385328045\H,0.93 29899818,0.,1.8899840955\H,-0.9329899818,0.,1.8899840955\Cl,1.46609439 53,0.,-0.9352542219\Cl,-1.4660943953,0.,-0.9352542219\\Version=EM64L-G 09RevD.01\State=1-A1\HF=-997.7752905\RMSD=8.421e-10\RMSF=2.346e-04\Zer oPoint=0.0337367\Thermal=0.0380167\Dipole=0.,0.,0.5943712\DipoleDeriv= 1.4776959,0.,0.,0.,-0.0420993,0.,0.,0.,0.8488132,-0.2279605,0.,0.,0.,- 0.2400686,0.,0.,0.,-0.3779745,0.0065118,0.,-0.0241352,0.,0.1592982,0., -0.0447352,0.,0.0563945,0.0065118,0.,0.0241352,0.,0.1592982,0.,0.04473 52,0.,0.0563945,-0.6313796,0.,0.2888071,0.,-0.0182142,0.,0.2325352,0., -0.2918138,-0.6313796,0.,-0.2888071,0.,-0.0182142,0.,-0.2325352,0.,-0. 2918138\Polar=49.144483,0.,18.4243163,0.,0.,51.2508405\PG=C02V [C2(C1C 1),SGV(H2Cl2)]\NImag=0\\0.31909918,0.,0.08876543,0.,0.,0.75120393,-0.0 8671164,0.,0.,0.67387086,0.,-0.04592420,0.,0.,0.09370994,0.,0.,-0.5580 5646,0.,0.,0.85862317,0.00116790,0.,0.00310267,-0.27866883,0.,-0.13221 417,0.28851622,0.,0.00358210,0.,0.,-0.02999029,0.,0.,0.02057225,-0.026 00622,0.,-0.01333676,-0.12584997,0.,-0.12929751,0.13976676,0.,0.134538 88,0.00116790,0.,-0.00310267,-0.27866883,0.,0.13221417,-0.01381999,0., 0.01305477,0.28851622,0.,0.00358210,0.,0.,-0.02999029,0.,0.,0.00234470 ,0.,0.,0.02057225,0.02600622,0.,-0.01333676,0.12584997,0.,-0.12929751, -0.01305477,0.,0.01121401,-0.13976676,0.,0.13453888,-0.11736167,0.,0.0 6996399,-0.01491078,0.,0.01435322,0.00078210,0.,-0.00010276,0.00202260 ,0.,0.00086258,0.17283336,0.,-0.02500271,0.,0.,0.00609742,0.,0.,-0.004 07841,0.,0.,0.00756964,0.,0.,0.01135245,0.05465518,0.,-0.08323697,0.03 757269,0.,-0.02098585,0.00163685,0.,0.00054484,-0.00076266,0.,-0.00366 346,-0.08908954,0.,0.09986865,-0.11736167,0.,-0.06996399,-0.01491078,0 .,-0.01435322,0.00202260,0.,-0.00086258,0.00078210,0.,0.00010276,-0.04 336560,0.,-0.00401251,0.17283336,0.,-0.02500271,0.,0.,0.00609742,0.,0. ,0.00756964,0.,0.,-0.00407841,0.,0.,0.00406161,0.,0.,0.01135245,-0.054 65518,0.,-0.08323697,-0.03757269,0.,-0.02098585,0.00076266,0.,-0.00366 346,-0.00163685,0.,0.00054484,0.00401251,0.,0.00747280,0.08908954,0.,0 .09986865\\0.,0.,-0.00074615,0.,0.,0.00042091,-0.00004853,0.,0.0000001 4,0.00004853,0.,0.00000014,-0.00031590,0.,0.00016248,0.00031590,0.,0.0 0016248\\\@ IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 13.9 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Apr 13 06:26:41 2018.