Entering Link 1 = C:\G09W\l1.exe PID= 4508. 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\jg_di chloromethane_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 Dichloromethane ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.07 B2 1.76 B3 1.76 B4 1.07 A1 109.47122 A2 109.47123 A3 109.47122 D1 119.99998 D2 -120.00003 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) 1.76 estimate D2E/DX2 ! ! R3 R(1,4) 1.76 estimate D2E/DX2 ! ! R4 R(1,5) 1.07 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 17 0 1.659344 0.000000 -0.586667 4 17 0 -0.829672 -1.437034 -0.586667 5 1 0 -0.504403 0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 Cl 1.760000 2.344774 0.000000 4 Cl 1.760000 2.344774 2.874068 0.000000 5 H 1.070000 1.747303 2.344775 2.344774 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 17 0 0.000000 1.437034 -0.222967 4 17 0 0.000000 -1.437034 -0.222967 5 1 0 -0.873651 0.000000 1.410934 --------------------------------------------------------------------- Rotational constants (GHZ): 30.7164981 3.4623424 3.1716913 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 136.1315558528 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) = -953.605105660 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 0.154920 0.154920 0.356451 2 H 0.356451 0.454889 -0.044375 -0.044375 -0.024962 3 Cl 0.154920 -0.044375 17.037083 -0.090724 -0.044375 4 Cl 0.154920 -0.044375 -0.090724 17.037083 -0.044375 5 H 0.356451 -0.024962 -0.044375 -0.044375 0.454889 Mulliken atomic charges: 1 1 C -0.579693 2 H 0.302374 3 Cl -0.012527 4 Cl -0.012527 5 H 0.302374 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025055 3 Cl -0.012527 4 Cl -0.012527 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 361.8418 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= -343.7154 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= 1.361315558528D+02 E-N=-2.534422075879D+03 KE= 9.467160463231D+02 Symmetry A1 KE= 4.436388159770D+02 Symmetry A2 KE= 4.543182864122D+01 Symmetry B1 KE= 4.739217552483D+01 Symmetry B2 KE= 4.102532261801D+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 -0.002613193 0.004526181 0.003695611 2 1 0.001508362 -0.002612559 0.002548381 3 17 0.013079187 0.005468932 -0.001275169 4 17 -0.011275825 -0.008592445 -0.001275169 5 1 -0.000698531 0.001209890 -0.003693654 ------------------------------------------------------------------- Cartesian Forces: Max 0.013079187 RMS 0.005641295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012756232 RMS 0.006412827 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 0.29539 R3 0.00000 0.00000 0.29539 R4 0.00000 0.00000 0.00000 0.37230 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 0.25000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.00499 D3 0.00000 0.00000 0.00499 D4 0.00000 0.00000 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.05251 0.06668 0.09837 0.16000 0.17992 Eigenvalues --- 0.29539 0.29539 0.37230 0.37230 RFO step: Lambda=-2.64492895D-03 EMin= 5.25112407D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04377351 RMS(Int)= 0.00081570 Iteration 2 RMS(Cart)= 0.00077311 RMS(Int)= 0.00006373 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00006373 ClnCor: largest displacement from symmetrization is 3.39D-03 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 0.00807 2.03007 R2 3.32592 0.01276 0.00000 0.04280 0.04279 3.36871 R3 3.32592 0.01276 0.00000 0.04280 0.04279 3.36871 R4 2.02201 0.00255 0.00000 0.00680 0.00807 2.03007 A1 1.91063 -0.00245 0.00000 -0.02010 -0.02087 1.88976 A2 1.91063 -0.00194 0.00000 -0.02003 -0.02087 1.88976 A3 1.91063 0.00551 0.00000 0.01756 0.01643 1.92706 A4 1.91063 0.00970 0.00000 0.06719 0.06732 1.97796 A5 1.91063 -0.00527 0.00000 -0.02231 -0.02087 1.88976 A6 1.91063 -0.00555 0.00000 -0.02231 -0.02087 1.88976 D1 -2.09439 -0.00175 0.00000 -0.00426 -0.00238 -2.09678 D2 2.09440 -0.00285 0.00000 -0.02753 -0.02834 2.06606 D3 -2.09440 0.00240 0.00000 0.02744 0.02834 -2.06606 D4 2.09439 0.00525 0.00000 0.05496 0.05667 2.15107 Item Value Threshold Converged? Maximum Force 0.012756 0.000450 NO RMS Force 0.006413 0.000300 NO Maximum Displacement 0.104227 0.001800 NO RMS Displacement 0.043800 0.001200 NO Predicted change in Energy=-1.339562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005039 -0.008728 -0.007126 2 1 0 0.009450 -0.016369 1.067106 3 17 0 1.694778 0.043229 -0.572722 4 17 0 -0.884826 -1.446106 -0.572722 5 1 0 -0.499888 0.865832 -0.373522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074268 0.000000 3 Cl 1.782642 2.352215 0.000000 4 Cl 1.782642 2.352215 2.978670 0.000000 5 H 1.074268 1.764402 2.352215 2.352215 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 0.763851 2 1 0 0.882201 0.000000 1.376856 3 17 0 0.000000 1.489335 -0.215789 4 17 0 0.000000 -1.489335 -0.215789 5 1 0 -0.882201 0.000000 1.376856 --------------------------------------------------------------------- Rotational constants (GHZ): 32.5422733 3.2251607 2.9887935 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 133.4088105026 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) = -953.606150401 A.U. after 10 cycles Convg = 0.2779D-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 -0.002681943 0.004645260 0.003792838 2 1 0.000721974 -0.001250494 -0.001320023 3 17 -0.000685250 -0.001662389 -0.000775729 4 17 0.001782297 -0.000237750 -0.000775729 5 1 0.000862923 -0.001494626 -0.000921358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004645260 RMS 0.001974529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002609728 RMS 0.001334143 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= -1.04D-03 DEPred=-1.34D-03 R= 7.80D-01 SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6937D-01 Trust test= 7.80D-01 RLast= 1.23D-01 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37366 R2 0.00194 0.29065 R3 0.00194 -0.00474 0.29065 R4 0.00136 0.00194 0.00194 0.37366 A1 0.00055 0.00488 0.00488 0.00055 0.15798 A2 0.00172 0.00892 0.00892 0.00172 -0.00282 A3 0.00202 0.00456 0.00456 0.00202 -0.00009 A4 -0.00400 -0.02890 -0.02890 -0.00400 0.01102 A5 -0.00339 -0.00859 -0.00859 -0.00339 0.00068 A6 -0.00403 -0.01078 -0.01078 -0.00403 0.00112 D1 -0.00415 -0.01420 -0.01420 -0.00415 0.00284 D2 -0.00514 -0.01747 -0.01747 -0.00514 0.00345 D3 0.00409 0.01387 0.01387 0.00409 -0.00273 D4 0.00922 0.03134 0.03134 0.00922 -0.00618 A2 A3 A4 A5 A6 A2 0.15666 A3 0.00114 0.16265 A4 0.01478 -0.00084 0.19047 A5 -0.00109 -0.00422 -0.00154 0.16659 A6 -0.00081 -0.00489 -0.00357 0.00755 0.16859 D1 0.00182 -0.00435 -0.01322 0.00623 0.00678 D2 0.00215 -0.00542 -0.01600 0.00778 0.00848 D3 -0.00169 0.00431 0.01265 -0.00620 -0.00677 D4 -0.00384 0.00973 0.02865 -0.01398 -0.01525 D1 D2 D3 D4 D1 0.00596 D2 0.00457 0.01082 D3 -0.00367 -0.00467 0.00874 D4 -0.00824 -0.01050 0.00842 0.02391 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05270 0.06759 0.10705 0.15930 0.19393 Eigenvalues --- 0.28857 0.29539 0.37230 0.37575 RFO step: Lambda=-1.12405544D-04 EMin= 5.27034539D-02 Quartic linear search produced a step of -0.15798. Iteration 1 RMS(Cart)= 0.00930515 RMS(Int)= 0.00008499 Iteration 2 RMS(Cart)= 0.00007735 RMS(Int)= 0.00004588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004588 ClnCor: largest displacement from symmetrization is 9.00D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03007 -0.00131 -0.00127 -0.00162 -0.00255 2.02752 R2 3.36871 -0.00045 -0.00676 0.00681 0.00005 3.36876 R3 3.36871 -0.00045 -0.00676 0.00681 0.00005 3.36876 R4 2.03007 -0.00131 -0.00127 -0.00162 -0.00255 2.02752 A1 1.88976 0.00019 0.00330 -0.00231 0.00066 1.89042 A2 1.88976 -0.00024 0.00330 -0.00230 0.00066 1.89042 A3 1.92706 0.00147 -0.00259 0.01992 0.01698 1.94404 A4 1.97796 -0.00261 -0.01064 -0.00833 -0.01902 1.95894 A5 1.88976 0.00052 0.00330 -0.00298 0.00066 1.89042 A6 1.88976 0.00075 0.00330 -0.00298 0.00066 1.89042 D1 -2.09678 0.00158 0.00038 0.00977 0.01057 -2.08621 D2 2.06606 0.00139 0.00448 0.00689 0.01115 2.07721 D3 -2.06606 -0.00101 -0.00448 -0.00690 -0.01115 -2.07721 D4 2.15107 -0.00240 -0.00895 -0.01379 -0.02230 2.12876 Item Value Threshold Converged? Maximum Force 0.002610 0.000450 NO RMS Force 0.001334 0.000300 NO Maximum Displacement 0.019241 0.001800 NO RMS Displacement 0.009354 0.001200 NO Predicted change in Energy=-8.604737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001342 -0.002325 -0.001898 2 1 0 0.010302 -0.017843 1.070869 3 17 0 1.688743 0.034957 -0.575654 4 17 0 -0.874644 -1.445016 -0.575654 5 1 0 -0.501379 0.868413 -0.376382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072917 0.000000 3 Cl 1.782668 2.351806 0.000000 4 Cl 1.782668 2.351806 2.959945 0.000000 5 H 1.072917 1.772512 2.351806 2.351806 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 0.775688 2 1 0 0.886256 0.000000 1.380419 3 17 0 0.000000 1.479973 -0.218087 4 17 0 0.000000 -1.479973 -0.218087 5 1 0 -0.886256 0.000000 1.380419 --------------------------------------------------------------------- Rotational constants (GHZ): 31.8816492 3.2653751 3.0180099 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 133.7414553412 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) = -953.606250860 A.U. after 9 cycles Convg = 0.6340D-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 -0.000753209 0.001304596 0.001065198 2 1 0.000072324 -0.000125270 -0.000564998 3 17 0.000494238 -0.000165486 -0.000276079 4 17 -0.000103804 -0.000510766 -0.000276079 5 1 0.000290451 -0.000503075 0.000051956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001304596 RMS 0.000564505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000562503 RMS 0.000325773 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= -1.00D-04 DEPred=-8.60D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 3.90D-02 DXNew= 6.2121D-01 1.1706D-01 Trust test= 1.17D+00 RLast= 3.90D-02 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36958 R2 0.00413 0.28973 R3 0.00413 -0.00566 0.28973 R4 -0.00272 0.00413 0.00413 0.36958 A1 0.00031 0.00509 0.00509 0.00031 0.15794 A2 0.00231 0.00974 0.00974 0.00231 -0.00292 A3 0.01218 -0.00260 -0.00260 0.01218 0.00077 A4 -0.02280 -0.02055 -0.02055 -0.02280 0.01008 A5 -0.00207 -0.00886 -0.00886 -0.00207 0.00067 A6 -0.00314 -0.01137 -0.01137 -0.00314 0.00114 D1 -0.00712 -0.01649 -0.01649 -0.00712 0.00303 D2 -0.00646 -0.01951 -0.01951 -0.00646 0.00362 D3 0.00468 0.01537 0.01537 0.00468 -0.00286 D4 0.01114 0.03488 0.03488 0.01114 -0.00648 A2 A3 A4 A5 A6 A2 0.15723 A3 -0.00055 0.13640 A4 0.01602 0.04713 0.10668 A5 -0.00128 -0.00716 0.00433 0.16604 A6 -0.00136 -0.00648 0.00117 0.00710 0.16844 D1 -0.00063 0.00490 -0.02101 0.00691 0.00887 D2 0.00022 -0.00069 -0.01780 0.00798 0.00979 D3 -0.00036 0.00187 0.01251 -0.00623 -0.00757 D4 -0.00058 0.00256 0.03031 -0.01421 -0.01737 D1 D2 D3 D4 D1 0.01573 D2 0.01231 0.01673 D3 -0.00904 -0.00871 0.01147 D4 -0.02135 -0.02044 0.01518 0.04062 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05221 0.06668 0.09574 0.15926 0.18472 Eigenvalues --- 0.29135 0.29539 0.36773 0.37230 RFO step: Lambda=-4.66562209D-06 EMin= 5.22139982D-02 Quartic linear search produced a step of 0.13343. Iteration 1 RMS(Cart)= 0.00120318 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000643 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000643 ClnCor: largest displacement from symmetrization is 8.03D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02752 -0.00056 -0.00034 -0.00133 -0.00170 2.02582 R2 3.36876 0.00055 0.00001 0.00254 0.00255 3.37130 R3 3.36876 0.00055 0.00001 0.00254 0.00255 3.37130 R4 2.02752 -0.00056 -0.00034 -0.00133 -0.00170 2.02582 A1 1.89042 0.00002 0.00009 -0.00006 0.00002 1.89044 A2 1.89042 -0.00003 0.00009 -0.00009 0.00002 1.89044 A3 1.94404 0.00015 0.00227 0.00052 0.00280 1.94684 A4 1.95894 -0.00028 -0.00254 -0.00030 -0.00285 1.95609 A5 1.89042 0.00005 0.00009 -0.00003 0.00002 1.89044 A6 1.89042 0.00008 0.00009 -0.00002 0.00002 1.89044 D1 -2.08621 0.00017 0.00141 0.00032 0.00170 -2.08451 D2 2.07721 0.00015 0.00149 0.00021 0.00171 2.07892 D3 -2.07721 -0.00011 -0.00149 -0.00019 -0.00171 -2.07892 D4 2.12876 -0.00026 -0.00298 -0.00040 -0.00342 2.12534 Item Value Threshold Converged? Maximum Force 0.000563 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.002450 0.001800 NO RMS Displacement 0.001204 0.001200 NO Predicted change in Energy=-3.784188D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000594 -0.001028 -0.000840 2 1 0 0.010296 -0.017833 1.071002 3 17 0 1.688903 0.034082 -0.576246 4 17 0 -0.873967 -1.445592 -0.576246 5 1 0 -0.501443 0.868525 -0.376415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072017 0.000000 3 Cl 1.784016 2.352412 0.000000 4 Cl 1.784016 2.352412 2.959347 0.000000 5 H 1.072017 1.772716 2.352412 2.352412 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 0.778085 2 1 0 0.886358 0.000000 1.381069 3 17 0 0.000000 1.479674 -0.218549 4 17 0 0.000000 -1.479674 -0.218549 5 1 0 -0.886358 0.000000 1.381069 --------------------------------------------------------------------- Rotational constants (GHZ): 31.7562196 3.2666729 3.0180028 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 133.7071409631 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) = -953.606254808 A.U. after 9 cycles Convg = 0.2880D-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 -0.000029692 0.000051428 0.000041991 2 1 0.000017615 -0.000030510 0.000051717 3 17 0.000084429 0.000013428 -0.000021627 4 17 -0.000053843 -0.000066403 -0.000021627 5 1 -0.000018508 0.000032057 -0.000050454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084429 RMS 0.000043722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000087139 RMS 0.000042450 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= -3.95D-06 DEPred=-3.78D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 7.43D-03 DXNew= 6.2121D-01 2.2279D-02 Trust test= 1.04D+00 RLast= 7.43D-03 DXMaxT set to 3.69D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37807 R2 0.00588 0.27635 R3 0.00588 -0.01904 0.27635 R4 0.00576 0.00588 0.00588 0.37807 A1 0.00097 0.00542 0.00542 0.00097 0.15753 A2 0.00249 0.00787 0.00787 0.00249 -0.00258 A3 0.01414 -0.01602 -0.01602 0.01414 0.00217 A4 -0.01845 -0.00099 -0.00099 -0.01845 0.00754 A5 -0.00759 -0.00511 -0.00511 -0.00759 0.00072 A6 -0.00849 -0.00639 -0.00639 -0.00849 0.00079 D1 -0.00479 -0.00890 -0.00890 -0.00479 0.00027 D2 -0.00806 -0.01202 -0.01202 -0.00806 0.00178 D3 0.00676 0.00980 0.00980 0.00676 -0.00169 D4 0.01482 0.02182 0.02182 0.01482 -0.00347 A2 A3 A4 A5 A6 A2 0.15806 A3 -0.00104 0.12381 A4 0.01251 0.06023 0.11720 A5 -0.00050 -0.00384 -0.00558 0.16752 A6 -0.00083 -0.00213 -0.00830 0.00820 0.16910 D1 -0.00242 0.01159 -0.01691 0.00414 0.00560 D2 -0.00089 0.00533 -0.01865 0.00670 0.00815 D3 0.00032 -0.00248 0.01426 -0.00562 -0.00672 D4 0.00121 -0.00781 0.03291 -0.01232 -0.01487 D1 D2 D3 D4 D1 0.01209 D2 0.00956 0.01498 D3 -0.00717 -0.00762 0.01084 D4 -0.01673 -0.01761 0.01347 0.03607 ITU= 1 1 1 0 Eigenvalues --- 0.05215 0.06666 0.09109 0.15909 0.19278 Eigenvalues --- 0.26685 0.29539 0.37230 0.38559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.16745165D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04565 -0.04565 Iteration 1 RMS(Cart)= 0.00019959 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.14D-05 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02582 0.00005 -0.00008 0.00019 0.00011 2.02593 R2 3.37130 0.00009 0.00012 0.00027 0.00039 3.37169 R3 3.37130 0.00009 0.00012 0.00027 0.00039 3.37169 R4 2.02582 0.00005 -0.00008 0.00019 0.00011 2.02593 A1 1.89044 -0.00001 0.00000 -0.00012 -0.00012 1.89032 A2 1.89044 -0.00001 0.00000 -0.00012 -0.00012 1.89032 A3 1.94684 0.00005 0.00013 0.00035 0.00048 1.94732 A4 1.95609 0.00003 -0.00013 0.00014 0.00001 1.95610 A5 1.89044 -0.00002 0.00000 -0.00011 -0.00012 1.89032 A6 1.89044 -0.00002 0.00000 -0.00011 -0.00012 1.89032 D1 -2.08451 0.00001 0.00008 0.00015 0.00022 -2.08429 D2 2.07892 0.00000 0.00008 -0.00001 0.00007 2.07899 D3 -2.07892 0.00000 -0.00008 0.00002 -0.00007 -2.07899 D4 2.12534 0.00000 -0.00016 0.00003 -0.00013 2.12521 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000368 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-5.641083D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.072 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.784 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.784 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.072 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 108.314 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.314 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.5456 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.0756 -DE/DX = 0.0 ! ! A5 A(3,1,5) 108.314 -DE/DX = 0.0 ! ! A6 A(4,1,5) 108.314 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.4334 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 119.1134 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -119.1134 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 121.7731 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000594 -0.001028 -0.000840 2 1 0 0.010296 -0.017833 1.071002 3 17 0 1.688903 0.034082 -0.576246 4 17 0 -0.873967 -1.445592 -0.576246 5 1 0 -0.501443 0.868525 -0.376415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072017 0.000000 3 Cl 1.784016 2.352412 0.000000 4 Cl 1.784016 2.352412 2.959347 0.000000 5 H 1.072017 1.772716 2.352412 2.352412 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 0.778085 2 1 0 0.886358 0.000000 1.381069 3 17 0 0.000000 1.479674 -0.218549 4 17 0 0.000000 -1.479674 -0.218549 5 1 0 -0.886358 0.000000 1.381069 --------------------------------------------------------------------- Rotational constants (GHZ): 31.7562196 3.2666729 3.0180028 ********************************************************************** 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 -11.31098 -10.54645 -10.54643 Alpha occ. eigenvalues -- -8.01237 -8.01230 -8.00824 -8.00811 -8.00810 Alpha occ. eigenvalues -- -8.00802 -1.19731 -1.09603 -0.90708 -0.68802 Alpha occ. eigenvalues -- -0.62041 -0.58509 -0.47443 -0.47107 -0.44948 Alpha occ. eigenvalues -- -0.44892 Alpha virt. eigenvalues -- 0.15136 0.20313 0.26624 0.28451 0.62068 Alpha virt. eigenvalues -- 0.69426 0.75500 0.76339 0.78275 0.80364 Alpha virt. eigenvalues -- 0.81923 0.84581 0.85480 0.86375 0.98066 Alpha virt. eigenvalues -- 1.10704 1.12463 1.12997 1.13296 1.14323 Alpha virt. eigenvalues -- 1.23962 1.27515 1.27638 1.28792 1.41530 Alpha virt. eigenvalues -- 1.45567 1.45802 2.13316 4.28436 4.36007 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.533251 0.355907 0.160964 0.160964 0.355907 2 H 0.355907 0.450994 -0.044592 -0.044592 -0.021838 3 Cl 0.160964 -0.044592 17.022380 -0.073533 -0.044592 4 Cl 0.160964 -0.044592 -0.073533 17.022380 -0.044592 5 H 0.355907 -0.021838 -0.044592 -0.044592 0.450994 Mulliken atomic charges: 1 1 C -0.566993 2 H 0.304122 3 Cl -0.020626 4 Cl -0.020626 5 H 0.304122 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041251 3 Cl -0.020626 4 Cl -0.020626 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 375.9803 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0513 Tot= 2.0513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8488 YY= -35.1180 ZZ= -30.0676 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4960 YY= -2.7732 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= 1.9850 XZZ= 0.0000 YZZ= 0.0000 YYZ= -4.3271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.7024 YYYY= -360.8175 ZZZZ= -71.9645 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.2793 XXZZ= -16.7296 YYZZ= -71.3118 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.337071409631D+02 E-N=-2.529471359696D+03 KE= 9.466096265116D+02 Symmetry A1 KE= 4.436488549857D+02 Symmetry A2 KE= 4.541364263296D+01 Symmetry B1 KE= 4.740568021070D+01 Symmetry B2 KE= 4.101414486822D+02 B after Tr= 0.611913 -1.059863 -0.865375 Rot= 0.769095 0.229850 0.398113 0.444037 Ang= 79.45 deg. Final structure in terms of initial Z-matrix: C H,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.0720171 B2=1.78401595 B3=1.78401595 B4=1.0720171 A1=108.3140425 A2=108.3140425 A3=111.54557323 D1=121.77313883 D2=-119.11343059 1|1|UNPC-CHWS-140|FOpt|RHF|3-21G*|C1H2Cl2|JG1208|16-Feb-2012|0||# opt hf/3-21g* geom=connectivity||Minimum Energy Dichloromethane||0,1|C,0.0 005937038,-0.0010283297,-0.000839619|H,0.0102960168,-0.0178332205,1.07 10018462|Cl,1.6889027319,0.0340822745,-0.5762462351|Cl,-0.8739670915,- 1.4455917754,-0.576246231|H,-0.5014431803,0.8685247852,-0.3764151944|| Version=IA32W-G09RevB.01|State=1-A1|HF=-953.6062548|RMSD=2.880e-009|RM SF=4.372e-005|Dipole=-0.3294749,0.570667,0.4659476|Quadrupole=-1.23346 49,0.4232607,0.8102042,-1.4347673,-0.3121309,0.5406264|PG=C02V [C2(C1) ,SGV(Cl2),SGV'(H2)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 16 21:03:34 2012.