Entering Link 1 = C:\G09W\l1.exe PID= 1288. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 16-Feb-2012 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\jg1208\Computational Labs 2012\Module 3\Optional\d-Dic hloromethane Fragment\jg_ddichloromethane_opt.chk --------------------------------- # opt hf/3-21g* geom=connectivity --------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------- Minimum Energy d-Dichloromethane -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H(Iso=2) 1 B2 2 A1 Cl 1 B3 3 A2 2 D1 0 Cl 1 B4 3 A3 2 D2 0 Variables: B1 1.07 B2 1.07 B3 1.76 B4 1.76 A1 109.4712 A2 109.47125 A3 109.47122 D1 -119.99999 D2 120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! R4 R(1,5) 1.76 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 24 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 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 17 0 -0.829672 -1.437034 -0.586666 5 17 0 -0.829672 1.437034 -0.586667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 Cl 1.760000 2.344774 2.344774 0.000000 5 Cl 1.760000 2.344774 2.344774 2.874068 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.793169 2 1 0 -0.873651 0.000000 1.410934 3 1 0 0.873651 0.000000 1.410934 4 17 0 0.000000 -1.437034 -0.222967 5 17 0 0.000000 1.437034 -0.222967 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1841367 3.4469461 3.1285728 Standard basis: 3-21G* (6D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions, 87 primitive gaussians, 51 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 136.1315486880 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 21 5 9 16 NBsUse= 51 1.00D-06 NBFU= 21 5 9 16 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=1726481. SCF Done: E(RHF) = -953.605105668 A.U. after 11 cycles Convg = 0.4592D-08 -V/T = 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.24012-104.23990 -11.30580 -10.54531 -10.54528 Alpha occ. eigenvalues -- -8.01133 -8.01118 -8.00705 -8.00695 -8.00694 Alpha occ. eigenvalues -- -8.00683 -1.20728 -1.09687 -0.90643 -0.68735 Alpha occ. eigenvalues -- -0.63028 -0.58801 -0.47487 -0.47303 -0.44814 Alpha occ. eigenvalues -- -0.44471 Alpha virt. eigenvalues -- 0.16311 0.20878 0.27066 0.28355 0.61921 Alpha virt. eigenvalues -- 0.69631 0.76212 0.76546 0.77626 0.80148 Alpha virt. eigenvalues -- 0.82091 0.84609 0.84975 0.85615 0.98734 Alpha virt. eigenvalues -- 1.10687 1.12413 1.12887 1.13391 1.14959 Alpha virt. eigenvalues -- 1.25515 1.27802 1.27804 1.28763 1.43066 Alpha virt. eigenvalues -- 1.46268 1.46988 2.13420 4.29120 4.36286 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.556952 0.356451 0.356451 0.154920 0.154920 2 H 0.356451 0.454889 -0.024962 -0.044375 -0.044375 3 H 0.356451 -0.024962 0.454889 -0.044375 -0.044375 4 Cl 0.154920 -0.044375 -0.044375 17.037083 -0.090724 5 Cl 0.154920 -0.044375 -0.044375 -0.090724 17.037083 Mulliken atomic charges: 1 1 C -0.579693 2 H 0.302374 3 H 0.302374 4 Cl -0.012527 5 Cl -0.012527 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025055 4 Cl -0.012527 5 Cl -0.012527 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 361.8419 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0557 Tot= 2.0557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8727 YY= -35.0338 ZZ= -29.8337 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3740 YY= -2.7871 ZZ= 2.4131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.9759 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9147 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.3322 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.6416 YYYY= -343.7155 ZZZZ= -72.8442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -67.9210 XXZZ= -16.9868 YYZZ= -67.9700 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.361315486880D+02 E-N=-2.534422061305D+03 KE= 9.467160462477D+02 Symmetry A1 KE= 4.436388162572D+02 Symmetry A2 KE= 4.543182855762D+01 Symmetry B1 KE= 4.739217566898D+01 Symmetry B2 KE= 4.102532257639D+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 0.005226424 0.000000001 0.003695639 2 1 -0.003016720 0.000000000 0.002548381 3 1 0.001397063 0.000000000 -0.003693651 4 17 -0.001803383 -0.014061333 -0.001275182 5 17 -0.001803384 0.014061332 -0.001275186 ------------------------------------------------------------------- Cartesian Forces: Max 0.014061333 RMS 0.005641286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015342137 RMS 0.006991153 Search for a local minimum. Step number 1 out of a maximum of 24 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 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.29539 A1 0.00000 0.00000 0.00000 0.00000 0.16000 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 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 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 D1 D2 D3 D4 D1 0.00238 D2 0.00000 0.00238 D3 0.00000 0.00000 0.00238 D4 0.00000 0.00000 0.00000 0.00238 ITU= 0 Eigenvalues --- 0.05411 0.05720 0.08670 0.16000 0.21983 Eigenvalues --- 0.29539 0.29539 0.37230 0.37230 RFO step: Lambda=-2.68111087D-03 EMin= 5.41062252D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04439278 RMS(Int)= 0.00087875 Iteration 2 RMS(Cart)= 0.00090825 RMS(Int)= 0.00019706 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00019706 ClnCor: largest displacement from symmetrization is 1.59D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00255 0.00000 0.00680 0.00680 2.02880 R2 2.02201 0.00255 0.00000 0.00680 0.00680 2.02880 R3 3.32592 0.01276 0.00000 0.04280 0.04279 3.36871 R4 3.32592 0.01276 0.00000 0.04280 0.04279 3.36871 A1 1.91063 0.00387 0.00000 0.01650 0.01600 1.92663 A2 1.91063 -0.00489 0.00000 -0.02146 -0.02132 1.88931 A3 1.91063 -0.00471 0.00000 -0.02140 -0.02132 1.88931 A4 1.91063 -0.00489 0.00000 -0.02146 -0.02132 1.88931 A5 1.91063 -0.00471 0.00000 -0.02140 -0.02132 1.88931 A6 1.91063 0.01534 0.00000 0.06923 0.06952 1.98016 D1 -2.09440 0.00125 0.00000 0.00608 0.00578 -2.08861 D2 2.09440 -0.00103 0.00000 -0.00601 -0.00578 2.08861 D3 -2.09440 -0.00052 0.00000 -0.00301 -0.00289 -2.09729 D4 2.09440 0.00052 0.00000 0.00301 0.00289 2.09729 Item Value Threshold Converged? Maximum Force 0.015342 0.000450 NO RMS Force 0.006991 0.000300 NO Maximum Displacement 0.100870 0.001800 NO RMS Displacement 0.044888 0.001200 NO Predicted change in Energy=-1.352430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010835 0.000000 -0.007661 2 1 0 -0.019424 0.000000 1.065901 3 1 0 0.998466 0.000000 -0.373614 4 17 0 -0.809369 -1.490413 -0.572310 5 17 0 -0.809369 1.490412 -0.572311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073596 0.000000 3 H 1.073596 1.763038 0.000000 4 Cl 1.782643 2.351399 2.351399 0.000000 5 Cl 1.782643 2.351399 2.351399 2.980825 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.762534 2 1 0 0.881519 0.000000 1.375342 3 1 0 -0.881519 0.000000 1.375342 4 17 0 0.000000 1.490412 -0.215467 5 17 0 0.000000 -1.490412 -0.215467 --------------------------------------------------------------------- Rotational constants (GHZ): 27.7025770 3.2070953 2.9490376 Standard basis: 3-21G* (6D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions, 87 primitive gaussians, 51 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 133.3809203799 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 21 5 9 16 NBsUse= 51 1.00D-06 NBFU= 21 5 9 16 Initial guess read from the read-write file. 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) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (B2) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1726481. SCF Done: E(RHF) = -953.606136911 A.U. after 12 cycles Convg = 0.6001D-08 -V/T = 2.0074 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 0.005162861 0.000000001 0.003650693 2 1 -0.001473951 0.000000000 -0.000807746 3 1 -0.001252868 0.000000000 -0.001120405 4 17 -0.001218021 0.001579233 -0.000861271 5 17 -0.001218021 -0.001579233 -0.000861271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162861 RMS 0.001916096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004816490 RMS 0.001625449 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-1.35D-03 R= 7.63D-01 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 5.0454D-01 3.1099D-01 Trust test= 7.63D-01 RLast= 1.04D-01 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37340 R2 0.00110 0.37340 R3 0.00188 0.00188 0.29045 R4 0.00188 0.00188 -0.00495 0.29045 A1 0.00130 0.00130 0.00265 0.00265 0.16152 A2 -0.00322 -0.00322 -0.00941 -0.00941 -0.00360 A3 -0.00276 -0.00276 -0.00758 -0.00758 -0.00311 A4 -0.00322 -0.00322 -0.00941 -0.00941 -0.00360 A5 -0.00276 -0.00276 -0.00758 -0.00758 -0.00311 A6 0.00461 0.00461 0.00122 0.00122 0.00580 D1 0.00320 0.00320 0.01267 0.01267 0.00341 D2 -0.00266 -0.00266 -0.01052 -0.01052 -0.00283 D3 -0.00133 -0.00133 -0.00526 -0.00526 -0.00142 D4 0.00133 0.00133 0.00526 0.00526 0.00142 A2 A3 A4 A5 A6 A2 0.16754 A3 0.00668 0.16589 A4 0.00754 0.00668 0.16754 A5 0.00668 0.00589 0.00668 0.16589 A6 -0.01667 -0.01388 -0.01667 -0.01388 0.26387 D1 -0.00590 -0.00548 -0.00590 -0.00548 0.01927 D2 0.00490 0.00455 0.00490 0.00455 -0.01600 D3 0.00245 0.00227 0.00245 0.00227 -0.00800 D4 -0.00245 -0.00227 -0.00245 -0.00227 0.00800 D1 D2 D3 D4 D1 0.00532 D2 -0.00244 0.00441 D3 -0.00122 0.00101 0.00289 D4 0.00122 -0.00101 -0.00051 0.00289 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05341 0.05371 0.09221 0.16000 0.26109 Eigenvalues --- 0.29539 0.29808 0.37230 0.37611 RFO step: Lambda=-1.13079892D-04 EMin= 5.34050844D-02 Quartic linear search produced a step of -0.17354. Iteration 1 RMS(Cart)= 0.01028867 RMS(Int)= 0.00010249 Iteration 2 RMS(Cart)= 0.00009035 RMS(Int)= 0.00006516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006516 ClnCor: largest displacement from symmetrization is 1.88D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02880 -0.00080 -0.00118 -0.00038 -0.00155 2.02725 R2 2.02880 -0.00080 -0.00118 -0.00038 -0.00155 2.02725 R3 3.36871 -0.00050 -0.00743 0.00724 -0.00017 3.36853 R4 3.36871 -0.00050 -0.00743 0.00724 -0.00017 3.36853 A1 1.92663 0.00031 -0.00278 0.01962 0.01690 1.94354 A2 1.88931 0.00127 0.00370 -0.00247 0.00113 1.89044 A3 1.88931 0.00101 0.00370 -0.00250 0.00113 1.89044 A4 1.88931 0.00127 0.00370 -0.00247 0.00113 1.89044 A5 1.88931 0.00101 0.00370 -0.00250 0.00113 1.89044 A6 1.98016 -0.00482 -0.01207 -0.00864 -0.02084 1.95932 D1 -2.08861 -0.00181 -0.00100 -0.02067 -0.02159 -2.11020 D2 2.08861 0.00151 0.00100 0.02063 0.02159 2.11020 D3 -2.09729 0.00076 0.00050 0.01032 0.01079 -2.08649 D4 2.09729 -0.00076 -0.00050 -0.01032 -0.01079 2.08649 Item Value Threshold Converged? Maximum Force 0.004816 0.000450 NO RMS Force 0.001625 0.000300 NO Maximum Displacement 0.019551 0.001800 NO RMS Displacement 0.010340 0.001200 NO Predicted change in Energy=-9.663966D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003207 0.000000 -0.002268 2 1 0 -0.020855 0.000000 1.070361 3 1 0 1.002194 0.000000 -0.376449 4 17 0 -0.814335 -1.480067 -0.575822 5 17 0 -0.814335 1.480066 -0.575822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072774 0.000000 3 H 1.072774 1.771973 0.000000 4 Cl 1.782551 2.351622 2.351622 0.000000 5 Cl 1.782551 2.351622 2.351622 2.960133 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.775397 2 1 0 0.885986 0.000000 1.380270 3 1 0 -0.885986 0.000000 1.380270 4 17 0 0.000000 1.480067 -0.218027 5 17 0 0.000000 -1.480067 -0.218027 --------------------------------------------------------------------- Rotational constants (GHZ): 27.1381684 3.2509310 2.9802439 Standard basis: 3-21G* (6D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions, 87 primitive gaussians, 51 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 133.7442356043 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 21 5 9 16 NBsUse= 51 1.00D-06 NBFU= 21 5 9 16 Initial guess read from the read-write file. 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) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A1) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=1726481. SCF Done: E(RHF) = -953.606250418 A.U. after 9 cycles Convg = 0.6026D-08 -V/T = 2.0074 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 0.001522179 0.000000000 0.001076343 2 1 -0.000186227 0.000000000 -0.000447879 3 1 -0.000484340 0.000000000 -0.000026284 4 17 -0.000425806 -0.000355651 -0.000301090 5 17 -0.000425806 0.000355651 -0.000301090 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522179 RMS 0.000562317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000585937 RMS 0.000329873 Search for a local minimum. Step number 3 out of a maximum of 24 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= -1.14D-04 DEPred=-9.66D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 4.35D-02 DXNew= 5.2302D-01 1.3060D-01 Trust test= 1.17D+00 RLast= 4.35D-02 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37122 R2 -0.00108 0.37122 R3 0.00264 0.00264 0.28950 R4 0.00264 0.00264 -0.00590 0.28950 A1 0.01068 0.01068 -0.00196 -0.00196 0.11934 A2 -0.00261 -0.00261 -0.01054 -0.01054 -0.00631 A3 -0.00206 -0.00206 -0.00838 -0.00838 -0.00606 A4 -0.00261 -0.00261 -0.01054 -0.01054 -0.00631 A5 -0.00206 -0.00206 -0.00838 -0.00838 -0.00606 A6 -0.01105 -0.01105 0.01093 0.01093 0.07547 D1 0.00362 0.00362 0.01498 0.01498 0.00258 D2 -0.00299 -0.00299 -0.01246 -0.01246 -0.00224 D3 -0.00149 -0.00149 -0.00623 -0.00623 -0.00112 D4 0.00149 0.00149 0.00623 0.00623 0.00112 A2 A3 A4 A5 A6 A2 0.17016 A3 0.00844 0.16703 A4 0.01016 0.00844 0.17016 A5 0.00844 0.00703 0.00844 0.16703 A6 -0.02070 -0.01487 -0.02070 -0.01487 0.17430 D1 -0.01180 -0.00970 -0.01180 -0.00970 0.03877 D2 0.00983 0.00808 0.00983 0.00808 -0.03216 D3 0.00492 0.00404 0.00492 0.00404 -0.01608 D4 -0.00492 -0.00404 -0.00492 -0.00404 0.01608 D1 D2 D3 D4 D1 0.01688 D2 -0.01212 0.01251 D3 -0.00606 0.00507 0.00491 D4 0.00606 -0.00507 -0.00253 0.00491 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05026 0.05534 0.08990 0.16000 0.22937 Eigenvalues --- 0.29539 0.30129 0.37068 0.37230 RFO step: Lambda=-4.88694517D-06 EMin= 5.02612997D-02 Quartic linear search produced a step of 0.13400. Iteration 1 RMS(Cart)= 0.00138377 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 ClnCor: largest displacement from symmetrization is 1.89D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02725 -0.00044 -0.00021 -0.00113 -0.00134 2.02591 R2 2.02725 -0.00044 -0.00021 -0.00113 -0.00134 2.02591 R3 3.36853 0.00059 -0.00002 0.00273 0.00271 3.37125 R4 3.36853 0.00059 -0.00002 0.00273 0.00271 3.37125 A1 1.94354 0.00005 0.00226 0.00096 0.00322 1.94675 A2 1.89044 0.00013 0.00015 -0.00012 0.00001 1.89046 A3 1.89044 0.00010 0.00015 -0.00014 0.00001 1.89046 A4 1.89044 0.00013 0.00015 -0.00012 0.00001 1.89046 A5 1.89044 0.00010 0.00015 -0.00014 0.00001 1.89046 A6 1.95932 -0.00053 -0.00279 -0.00042 -0.00323 1.95609 D1 -2.11020 -0.00022 -0.00289 -0.00101 -0.00389 -2.11409 D2 2.11020 0.00018 0.00289 0.00099 0.00389 2.11409 D3 -2.08649 0.00009 0.00145 0.00049 0.00195 -2.08455 D4 2.08649 -0.00009 -0.00145 -0.00049 -0.00195 2.08455 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.003093 0.001800 NO RMS Displacement 0.001387 0.001200 NO Predicted change in Energy=-4.142785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001571 0.000000 -0.001111 2 1 0 -0.020930 0.000000 1.070778 3 1 0 1.002563 0.000000 -0.376659 4 17 0 -0.815304 -1.479650 -0.576507 5 17 0 -0.815304 1.479650 -0.576507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072064 0.000000 3 H 1.072064 1.772742 0.000000 4 Cl 1.783986 2.352433 2.352433 0.000000 5 Cl 1.783986 2.352433 2.352433 2.959300 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.778067 2 1 0 0.886371 0.000000 1.381116 3 1 0 -0.886371 0.000000 1.381116 4 17 0 0.000000 1.479650 -0.218548 5 17 0 0.000000 -1.479650 -0.218548 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0297283 3.2526848 2.9804875 Standard basis: 3-21G* (6D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 16 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 51 basis functions, 87 primitive gaussians, 51 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 133.7085725118 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 51 RedAO= T NBF= 21 5 9 16 NBsUse= 51 1.00D-06 NBFU= 21 5 9 16 Initial guess read from the read-write file. 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) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) 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. Keep R1 ints in memory in canonical form, NReq=1726481. SCF Done: E(RHF) = -953.606254797 A.U. after 9 cycles Convg = 0.2823D-08 -V/T = 2.0074 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 0.000104899 0.000000000 0.000074175 2 1 -0.000039853 0.000000000 0.000018039 3 1 0.000003723 0.000000000 -0.000043587 4 17 -0.000034385 -0.000089502 -0.000024314 5 17 -0.000034385 0.000089502 -0.000024314 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104899 RMS 0.000051576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097760 RMS 0.000041747 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.38D-06 DEPred=-4.14D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 8.77D-03 DXNew= 5.2302D-01 2.6318D-02 Trust test= 1.06D+00 RLast= 8.77D-03 DXMaxT set to 3.11D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37610 R2 0.00380 0.37610 R3 0.00573 0.00573 0.27570 R4 0.00573 0.00573 -0.01969 0.27570 A1 0.00667 0.00667 -0.02103 -0.02103 0.09567 A2 -0.00466 -0.00466 -0.00410 -0.00410 0.00443 A3 -0.00448 -0.00448 -0.00329 -0.00329 0.00321 A4 -0.00466 -0.00466 -0.00410 -0.00410 0.00443 A5 -0.00448 -0.00448 -0.00329 -0.00329 0.00321 A6 -0.00114 -0.00114 0.02164 0.02164 0.06691 D1 0.00119 0.00119 0.00600 0.00600 -0.00727 D2 -0.00088 -0.00088 -0.00507 -0.00507 0.00593 D3 -0.00044 -0.00044 -0.00254 -0.00254 0.00296 D4 0.00044 0.00044 0.00254 0.00254 -0.00296 A2 A3 A4 A5 A6 A2 0.16758 A3 0.00652 0.16571 A4 0.00758 0.00652 0.16758 A5 0.00652 0.00571 0.00652 0.16571 A6 -0.02452 -0.01990 -0.02452 -0.01990 0.19866 D1 -0.00740 -0.00575 -0.00740 -0.00575 0.03079 D2 0.00615 0.00477 0.00615 0.00477 -0.02538 D3 0.00307 0.00239 0.00307 0.00239 -0.01269 D4 -0.00307 -0.00239 -0.00307 -0.00239 0.01269 D1 D2 D3 D4 D1 0.01386 D2 -0.00958 0.01038 D3 -0.00479 0.00400 0.00438 D4 0.00479 -0.00400 -0.00200 0.00438 ITU= 1 1 1 0 Eigenvalues --- 0.04845 0.05561 0.08945 0.16000 0.23117 Eigenvalues --- 0.28335 0.29539 0.37230 0.38174 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.31343923D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07526 -0.07526 Iteration 1 RMS(Cart)= 0.00021756 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 7.99D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02591 0.00002 -0.00010 0.00012 0.00002 2.02593 R2 2.02591 0.00002 -0.00010 0.00012 0.00002 2.02593 R3 3.37125 0.00010 0.00020 0.00024 0.00044 3.37169 R4 3.37125 0.00010 0.00020 0.00024 0.00044 3.37169 A1 1.94675 0.00003 0.00024 0.00031 0.00056 1.94731 A2 1.89046 -0.00002 0.00000 -0.00014 -0.00014 1.89032 A3 1.89046 -0.00002 0.00000 -0.00014 -0.00014 1.89032 A4 1.89046 -0.00002 0.00000 -0.00014 -0.00014 1.89032 A5 1.89046 -0.00002 0.00000 -0.00014 -0.00014 1.89032 A6 1.95609 0.00004 -0.00024 0.00026 0.00002 1.95610 D1 -2.11409 -0.00002 -0.00029 -0.00022 -0.00051 -2.11460 D2 2.11409 0.00001 0.00029 0.00021 0.00051 2.11460 D3 -2.08455 0.00001 0.00015 0.00011 0.00025 -2.08429 D4 2.08455 -0.00001 -0.00015 -0.00011 -0.00025 2.08429 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-6.652084D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0721 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0721 -DE/DX = 0.0 ! ! R3 R(1,4) 1.784 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.784 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 111.5407 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3152 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.3152 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3152 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.3152 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.0757 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -121.1286 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 121.1286 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -119.4357 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 119.4357 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001571 0.000000 -0.001111 2 1 0 -0.020930 0.000000 1.070778 3 1 0 1.002563 0.000000 -0.376659 4 17 0 -0.815304 -1.479650 -0.576507 5 17 0 -0.815304 1.479650 -0.576507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072064 0.000000 3 H 1.072064 1.772742 0.000000 4 Cl 1.783986 2.352433 2.352433 0.000000 5 Cl 1.783986 2.352433 2.352433 2.959300 0.000000 Stoichiometry CH2Cl2 Framework group C2V[C2(C),SGV(Cl2),SGV'(H2)] Deg. of freedom 4 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.778067 2 1 0 0.886371 0.000000 1.381116 3 1 0 -0.886371 0.000000 1.381116 4 17 0 0.000000 1.479650 -0.218548 5 17 0 0.000000 -1.479650 -0.218548 --------------------------------------------------------------------- Rotational constants (GHZ): 27.0297283 3.2526848 2.9804875 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.24194-104.24172 -11.31099 -10.54645 -10.54643 Alpha occ. eigenvalues -- -8.01237 -8.01230 -8.00824 -8.00811 -8.00810 Alpha occ. eigenvalues -- -8.00802 -1.19732 -1.09603 -0.90707 -0.68800 Alpha occ. eigenvalues -- -0.62041 -0.58509 -0.47443 -0.47108 -0.44948 Alpha occ. eigenvalues -- -0.44892 Alpha virt. eigenvalues -- 0.15137 0.20315 0.26623 0.28450 0.62068 Alpha virt. eigenvalues -- 0.69425 0.75501 0.76339 0.78274 0.80363 Alpha virt. eigenvalues -- 0.81923 0.84583 0.85482 0.86374 0.98066 Alpha virt. eigenvalues -- 1.10704 1.12463 1.12997 1.13296 1.14323 Alpha virt. eigenvalues -- 1.23963 1.27516 1.27638 1.28788 1.41532 Alpha virt. eigenvalues -- 1.45566 1.45802 2.13315 4.28436 4.36007 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.533288 0.355907 0.355907 0.160951 0.160951 2 H 0.355907 0.451010 -0.021842 -0.044592 -0.044592 3 H 0.355907 -0.021842 0.451010 -0.044592 -0.044592 4 Cl 0.160951 -0.044592 -0.044592 17.022382 -0.073540 5 Cl 0.160951 -0.044592 -0.044592 -0.073540 17.022382 Mulliken atomic charges: 1 1 C -0.567004 2 H 0.304110 3 H 0.304110 4 Cl -0.020608 5 Cl -0.020608 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041217 4 Cl -0.020608 5 Cl -0.020608 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 375.9721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0512 Tot= 2.0512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8489 YY= -35.1178 ZZ= -30.0676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4959 YY= -2.7731 ZZ= 2.2772 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8498 XYY= 0.0000 XXY= 0.0000 XXZ= 1.9849 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.3272 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.7031 YYYY= -360.8060 ZZZZ= -71.9648 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.2775 XXZZ= -16.7296 YYZZ= -71.3100 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.337085725118D+02 E-N=-2.529474207737D+03 KE= 9.466095902901D+02 Symmetry A1 KE= 4.436487997089D+02 Symmetry A2 KE= 4.541365647864D+01 Symmetry B1 KE= 4.740559844482D+01 Symmetry B2 KE= 4.101415356578D+02 B after Tr= -1.223825 0.000000 -0.865374 Rot= 0.000000 0.459701 0.000000 0.888074 Ang= 180.00 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 Cl,1,B3,3,A2,2,D1,0 Cl,1,B4,3,A3,2,D2,0 Variables: B1=1.07206372 B2=1.07206372 B3=1.78398623 B4=1.78398623 A1=111.54065574 A2=108.31520879 A3=108.31520879 D1=-119.11266361 D2=119.11266361 1|1|UNPC-CHWS-140|FOpt|RHF|3-21G*|C1H2Cl2|JG1208|16-Feb-2012|0||# opt hf/3-21g* geom=connectivity||Minimum Energy d-Dichloromethane||0,1|C,- 0.0015706235,-0.0000000009,-0.001110592|H,-0.0209301093,0.000000137,1. 0707783147|H,1.0025626937,-0.0000000032,-0.3766593894|Cl,-0.8153037441 ,-1.479650226,-0.5765065367|Cl,-0.8153038809,1.4796499999,-0.576506919 9||Version=IA32W-G09RevB.01|State=1-A1|HF=-953.6062548|RMSD=2.823e-009 |RMSF=5.158e-005|Dipole=0.6589283,0.,0.4659326|Quadrupole=1.2515854,-2 .0617177,0.8101323,0.0000002,0.6243087,0.0000004|PG=C02V [C2(C1),SGV(C l2),SGV'(H2)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITES Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 21:22:02 2012.