Entering Gaussian System, Link 0=g09 Input=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/ESPotential/data/methylchloride2.com Output=/Users/fredziegler/FEZDOCUMENTS/WEBSITESFOLDER/CHEMISTRY220js/STUDYAIDS/ESPotential/data/methylchloride2.log Initial command: /Applications/g09/l1.exe "/Users/fredziegler/Scratch/Gau-15148.inp" -scrdir="/Users/fredziegler/Scratch/" Entering Link 1 = /Applications/g09/l1.exe PID= 15149. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 7-Nov-2014 ****************************************** %chk=methylchloride2.chk --------------------------------------- # opt hf/3-21g geom=connectivity pop=mk --------------------------------------- 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=5,11=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=2,15=8,20=1,28=1/1,2; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 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=2,15=8,19=2,20=1,28=1/1,2; 99/9=1/99; --------------- methylchloride2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.1994 2.602 0.0002 Cl -3.4214 2.602 0.0002 H -5.5691 2.3586 -1.0174 H -5.5692 3.6046 0.2977 H -5.5692 1.8428 0.7193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.778 estimate D2E/DX2 ! ! R2 R(1,3) 1.1097 estimate D2E/DX2 ! ! R3 R(1,4) 1.1093 estimate D2E/DX2 ! ! R4 R(1,5) 1.1092 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4603 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4737 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4756 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4583 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4699 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4896 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 119.9802 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -119.9885 estimate D2E/DX2 ! ! D3 D(2,1,5,4) 120.017 estimate D2E/DX2 ! ! D4 D(3,1,5,4) -119.9946 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 -5.199400 2.602000 0.000200 2 17 0 -3.421400 2.602000 0.000200 3 1 0 -5.569100 2.358600 -1.017400 4 1 0 -5.569200 3.604600 0.297700 5 1 0 -5.569200 1.842800 0.719300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.778000 0.000000 3 H 1.109699 2.389010 0.000000 4 H 1.109263 2.388882 1.811630 0.000000 5 H 1.109163 2.388835 1.811678 1.811542 0.000000 Stoichiometry CH3Cl Framework group C1[X(CH3Cl)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119873 -0.000116 -0.000008 2 17 0 0.658127 0.000007 0.000001 3 1 0 -1.489644 1.029840 -0.184102 4 1 0 -1.489654 -0.355175 0.983689 5 1 0 -1.489622 -0.674093 -0.799560 --------------------------------------------------------------------- Rotational constants (GHZ): 152.7915508 13.2841244 13.2840232 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A symmetry. There are 28 symmetry adapted basis functions of A symmetry. 28 basis functions, 51 primitive gaussians, 28 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.1173643859 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 28 RedAO= T EigKep= 3.32D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=910209. 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(RHF) = -496.682839267 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.09123 -11.24736 -10.48833 -7.95234 -7.94765 Alpha occ. eigenvalues -- -7.94765 -1.14045 -0.91411 -0.61913 -0.61897 Alpha occ. eigenvalues -- -0.54068 -0.43705 -0.43702 Alpha virt. eigenvalues -- 0.20301 0.27808 0.30404 0.30418 0.73816 Alpha virt. eigenvalues -- 0.80736 0.80738 0.84287 0.96163 0.96174 Alpha virt. eigenvalues -- 0.98482 1.28181 1.28211 1.30445 1.95008 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.573936 0.123943 0.355571 0.355579 0.355584 2 Cl 0.123943 17.023095 -0.044871 -0.044856 -0.044856 3 H 0.355571 -0.044871 0.474141 -0.021888 -0.021878 4 H 0.355579 -0.044856 -0.021888 0.473983 -0.021871 5 H 0.355584 -0.044856 -0.021878 -0.021871 0.473934 Mulliken charges: 1 1 C -0.764612 2 Cl -0.012455 3 H 0.258926 4 H 0.259054 5 H 0.259087 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012455 2 Cl -0.012455 Electronic spatial extent (au): = 132.8351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4379 Y= 0.0000 Z= 0.0000 Tot= 2.4379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.9795 YY= -20.2199 ZZ= -20.2194 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8268 YY= -0.4137 ZZ= -0.4131 XY= 0.0001 XZ= -0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7330 YYY= 0.8016 ZZZ= 0.4707 XYY= -0.9567 XXY= -0.0001 XXZ= 0.0002 XZZ= -0.9574 YZZ= -0.8017 YYZ= -0.4707 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -118.1613 YYYY= -27.7614 ZZZZ= -27.7578 XXXY= 0.0022 XXXZ= -0.0004 YYYX= -1.1922 YYYZ= 0.0003 ZZZX= -0.7002 ZZZY= 0.0008 XXYY= -23.9564 XXZZ= -23.9546 YYZZ= -9.2538 XXYZ= 0.0008 YYXZ= 0.7001 ZZXY= 1.1927 N-N= 5.111736438591D+01 E-N=-1.283155488681D+03 KE= 4.963190187094D+02 Merz-Kollman atomic radii used. ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -1.119873 -0.000116 -0.000008 Atomic Center 2 is at 0.658127 0.000007 0.000001 Atomic Center 3 is at -1.489644 1.029840 -0.184102 Atomic Center 4 is at -1.489654 -0.355175 0.983689 Atomic Center 5 is at -1.489622 -0.674093 -0.799560 495 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00240 RRMS= 0.16748: ESP charges: 1 1 C -0.172103 2 Cl -0.209896 3 H 0.126328 4 H 0.127811 5 H 0.127860 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.209896 2 Cl -0.209896 Charge= 0.00000 Dipole= -2.4710 -0.0071 0.0011 Tot= 2.4710 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.557048 2 Atom -64.141813 3 Atom -1.055852 4 Atom -1.055889 5 Atom -1.055895 ----------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.067856968 -0.000011921 -0.000334884 2 17 0.039091212 0.000001679 0.000013721 3 1 0.009639934 0.004819301 0.020197262 4 1 0.009573370 -0.019680024 -0.005811748 5 1 0.009552452 0.014870965 -0.014064351 ------------------------------------------------------------------- Cartesian Forces: Max 0.067856968 RMS 0.022627147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039091212 RMS 0.014817501 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 0.27929 R2 0.00000 0.32632 R3 0.00000 0.00000 0.32678 R4 0.00000 0.00000 0.00000 0.32689 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 0.16000 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 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05713 0.08644 0.16000 0.16000 Eigenvalues --- 0.27929 0.32632 0.32678 0.32689 RFO step: Lambda=-9.99896770D-03 EMin= 5.08155420D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03653104 RMS(Int)= 0.00050245 Iteration 2 RMS(Cart)= 0.00035135 RMS(Int)= 0.00011409 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35993 0.03909 0.00000 0.13513 0.13513 3.49506 R2 2.09703 -0.02279 0.00000 -0.06776 -0.06776 2.02926 R3 2.09620 -0.02254 0.00000 -0.06692 -0.06692 2.02928 R4 2.09601 -0.02248 0.00000 -0.06673 -0.06673 2.02928 A1 1.91044 -0.00050 0.00000 -0.01119 -0.01111 1.89934 A2 1.91068 -0.00079 0.00000 -0.01198 -0.01192 1.89876 A3 1.91071 -0.00155 0.00000 -0.01269 -0.01269 1.89802 A4 1.91041 0.00022 0.00000 0.01127 0.01100 1.92141 A5 1.91061 0.00124 0.00000 0.01237 0.01221 1.92282 A6 1.91095 0.00137 0.00000 0.01221 0.01205 1.92300 D1 2.09405 -0.00096 0.00000 -0.01413 -0.01421 2.07984 D2 -2.09419 0.00080 0.00000 0.01389 0.01397 -2.08023 D3 2.09469 -0.00107 0.00000 -0.01497 -0.01506 2.07963 D4 -2.09430 -0.00187 0.00000 -0.02886 -0.02903 -2.12333 Item Value Threshold Converged? Maximum Force 0.039091 0.000450 NO RMS Force 0.014818 0.000300 NO Maximum Displacement 0.080981 0.001800 NO RMS Displacement 0.036777 0.001200 NO Predicted change in Energy=-5.171245D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.228053 2.601922 -0.000040 2 17 0 -3.378547 2.601854 0.000572 3 1 0 -5.574223 2.365819 -0.988754 4 1 0 -5.574014 3.576579 0.288937 5 1 0 -5.573463 1.863826 0.699285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.849506 0.000000 3 H 1.073841 2.419808 0.000000 4 H 1.073850 2.419364 1.760237 0.000000 5 H 1.073848 2.418790 1.761101 1.761224 0.000000 Stoichiometry CH3Cl Framework group C1[X(CH3Cl)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169387 -0.000101 0.000005 2 17 0 0.680119 0.000036 -0.000016 3 1 0 -1.515919 0.456866 -0.907867 4 1 0 -1.515320 0.558422 0.849438 5 1 0 -1.514463 -1.015300 0.058674 --------------------------------------------------------------------- Rotational constants (GHZ): 161.7281113 12.4620547 12.4613778 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A symmetry. There are 28 symmetry adapted basis functions of A symmetry. 28 basis functions, 51 primitive gaussians, 28 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.1109914551 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 28 RedAO= T EigKep= 3.30D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 Initial guess from the checkpoint file: "methylchloride2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894286 0.447497 -0.000002 -0.000053 Ang= 53.17 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=910209. 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(RHF) = -496.688485900 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.021749630 0.000050564 -0.000005551 2 17 0.008707541 0.000020215 -0.000052398 3 1 0.004414115 -0.000730449 -0.002655366 4 1 0.004362575 0.002581424 0.000875786 5 1 0.004265399 -0.001921753 0.001837530 ------------------------------------------------------------------- Cartesian Forces: Max 0.021749630 RMS 0.006468737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008707522 RMS 0.003174372 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= -5.65D-03 DEPred=-5.17D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 5.0454D-01 5.5391D-01 Trust test= 1.09D+00 RLast= 1.85D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.23792 R2 0.00269 0.34175 R3 0.00265 0.01527 0.34189 R4 0.00273 0.01516 0.01500 0.34179 A1 0.00923 -0.00587 -0.00581 -0.00579 0.15972 A2 0.01072 -0.00694 -0.00686 -0.00684 -0.00028 A3 0.01380 -0.00928 -0.00918 -0.00915 -0.00025 A4 -0.00783 0.00478 0.00473 0.00472 0.00030 A5 -0.01233 0.00818 0.00809 0.00806 0.00026 A6 -0.01276 0.00854 0.00844 0.00842 0.00024 D1 0.00433 -0.00339 -0.00335 -0.00334 0.00008 D2 -0.00377 0.00295 0.00291 0.00290 -0.00007 D3 0.00465 -0.00364 -0.00360 -0.00359 0.00009 D4 0.00842 -0.00659 -0.00652 -0.00649 0.00016 A2 A3 A4 A5 A6 A2 0.15972 A3 -0.00022 0.15990 A4 0.00032 0.00032 0.15969 A5 0.00024 0.00015 -0.00031 0.15981 A6 0.00022 0.00012 -0.00030 -0.00016 0.15987 D1 0.00012 0.00023 -0.00003 -0.00018 -0.00020 D2 -0.00011 -0.00019 0.00003 0.00015 0.00017 D3 0.00013 0.00024 -0.00003 -0.00019 -0.00022 D4 0.00024 0.00044 -0.00006 -0.00035 -0.00039 D1 D2 D3 D4 D1 0.00247 D2 -0.00014 0.00242 D3 0.00018 -0.00015 0.00249 D4 0.00032 -0.00028 0.00035 0.00293 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04758 0.05479 0.08765 0.15688 0.16000 Eigenvalues --- 0.24294 0.32649 0.32684 0.37571 RFO step: Lambda=-1.36320054D-03 EMin= 4.75819720D-02 Quartic linear search produced a step of 0.15003. Iteration 1 RMS(Cart)= 0.01875157 RMS(Int)= 0.00129891 Iteration 2 RMS(Cart)= 0.00069702 RMS(Int)= 0.00108302 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00108302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.49506 0.00871 0.02027 0.03220 0.05248 3.54754 R2 2.02926 0.00118 -0.01017 0.00582 -0.00434 2.02492 R3 2.02928 0.00117 -0.01004 0.00577 -0.00428 2.02501 R4 2.02928 0.00115 -0.01001 0.00566 -0.00435 2.02493 A1 1.89934 -0.00115 -0.00167 -0.03505 -0.03593 1.86341 A2 1.89876 -0.00172 -0.00179 -0.03495 -0.03616 1.86260 A3 1.89802 -0.00323 -0.00190 -0.03470 -0.03656 1.86147 A4 1.92141 0.00049 0.00165 0.03423 0.03341 1.95482 A5 1.92282 0.00258 0.00183 0.03398 0.03407 1.95688 A6 1.92300 0.00287 0.00181 0.03379 0.03395 1.95696 D1 2.07984 -0.00216 -0.00213 -0.04368 -0.04651 2.03333 D2 -2.08023 0.00184 0.00210 0.04374 0.04647 -2.03376 D3 2.07963 -0.00237 -0.00226 -0.04374 -0.04680 2.03283 D4 -2.12333 -0.00420 -0.00436 -0.08748 -0.09327 -2.21660 Item Value Threshold Converged? Maximum Force 0.008708 0.000450 NO RMS Force 0.003174 0.000300 NO Maximum Displacement 0.053234 0.001800 NO RMS Displacement 0.018531 0.001200 NO Predicted change in Energy=-8.272268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.256223 2.601877 -0.000072 2 17 0 -3.378947 2.601762 0.000739 3 1 0 -5.564895 2.363737 -0.998177 4 1 0 -5.564562 3.585847 0.291528 5 1 0 -5.563672 1.856777 0.705982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.877276 0.000000 3 H 1.071543 2.415131 0.000000 4 H 1.071587 2.414517 1.776765 0.000000 5 H 1.071546 2.413585 1.777967 1.778049 0.000000 Stoichiometry CH3Cl Framework group C1[X(CH3Cl)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.191894 -0.000153 -0.000007 2 17 0 0.685382 0.000056 -0.000021 3 1 0 -1.501043 0.487716 -0.902567 4 1 0 -1.500220 0.538618 0.873469 5 1 0 -1.498877 -1.026361 0.029492 --------------------------------------------------------------------- Rotational constants (GHZ): 158.6964548 12.2244226 12.2235439 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A symmetry. There are 28 symmetry adapted basis functions of A symmetry. 28 basis functions, 51 primitive gaussians, 28 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.7124100780 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 28 RedAO= T EigKep= 3.36D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 Initial guess from the checkpoint file: "methylchloride2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 -0.014530 -0.000009 -0.000024 Ang= -1.67 deg. ExpMin= 1.67D-01 ExpMax= 1.38D+03 ExpMxC= 1.38D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 canonical form, NReq=910209. 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(RHF) = -496.689404551 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.004073061 0.000102890 0.000003836 2 17 0.003951654 0.000032055 -0.000078422 3 1 0.000133588 -0.000584455 -0.001877666 4 1 0.000071702 0.001790714 0.000674380 5 1 -0.000083884 -0.001341204 0.001277872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004073061 RMS 0.001697324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003951618 RMS 0.001368558 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.19D-04 DEPred=-8.27D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 8.4853D-01 4.7799D-01 Trust test= 1.11D+00 RLast= 1.59D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19520 R2 -0.00531 0.34967 R3 -0.00520 0.02306 0.34955 R4 -0.00504 0.02295 0.02267 0.34945 A1 0.04174 -0.00983 -0.00971 -0.00974 0.14581 A2 0.03974 -0.00939 -0.00929 -0.00931 -0.01391 A3 0.03354 -0.00765 -0.00759 -0.00760 -0.01319 A4 -0.04147 0.00996 0.00984 0.00987 0.01348 A5 -0.03328 0.00779 0.00772 0.00773 0.01250 A6 -0.03182 0.00736 0.00730 0.00731 0.01230 D1 -0.00694 0.00151 0.00147 0.00150 0.00096 D2 0.00558 -0.00113 -0.00110 -0.00112 -0.00078 D3 -0.00788 0.00181 0.00177 0.00179 0.00106 D4 -0.01347 0.00295 0.00287 0.00292 0.00184 A2 A3 A4 A5 A6 A2 0.14663 A3 -0.01195 0.15138 A4 0.01349 0.01354 0.14746 A5 0.01154 0.00897 -0.01261 0.15092 A6 0.01121 0.00827 -0.01256 -0.00854 0.15208 D1 0.00181 0.00415 -0.00001 -0.00321 -0.00366 D2 -0.00150 -0.00345 0.00000 0.00267 0.00304 D3 0.00201 0.00460 -0.00001 -0.00356 -0.00406 D4 0.00351 0.00805 -0.00001 -0.00623 -0.00709 D1 D2 D3 D4 D1 0.00515 D2 -0.00238 0.00429 D3 0.00317 -0.00265 0.00582 D4 0.00555 -0.00464 0.00616 0.01310 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04345 0.05609 0.09186 0.15669 0.16000 Eigenvalues --- 0.20740 0.32649 0.32684 0.39664 RFO step: Lambda=-7.46218280D-05 EMin= 4.34548650D-02 Quartic linear search produced a step of 0.27290. Iteration 1 RMS(Cart)= 0.00655684 RMS(Int)= 0.00033801 Iteration 2 RMS(Cart)= 0.00002795 RMS(Int)= 0.00033672 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.54754 0.00395 0.01432 0.01289 0.02722 3.57475 R2 2.02492 0.00184 -0.00118 0.00545 0.00426 2.02918 R3 2.02501 0.00181 -0.00117 0.00533 0.00416 2.02917 R4 2.02493 0.00180 -0.00119 0.00531 0.00412 2.02905 A1 1.86341 -0.00021 -0.00981 0.00058 -0.00898 1.85442 A2 1.86260 -0.00021 -0.00987 0.00177 -0.00792 1.85468 A3 1.86147 -0.00018 -0.00998 0.00342 -0.00655 1.85492 A4 1.95482 0.00019 0.00912 0.00016 0.00851 1.96333 A5 1.95688 0.00017 0.00930 -0.00259 0.00615 1.96303 A6 1.95696 0.00017 0.00927 -0.00271 0.00603 1.96299 D1 2.03333 -0.00027 -0.01269 0.00185 -0.01106 2.02227 D2 -2.03376 0.00026 0.01268 -0.00137 0.01150 -2.02226 D3 2.03283 -0.00027 -0.01277 0.00274 -0.01028 2.02255 D4 -2.21660 -0.00054 -0.02545 0.00411 -0.02178 -2.23837 Item Value Threshold Converged? Maximum Force 0.003952 0.000450 NO RMS Force 0.001369 0.000300 NO Maximum Displacement 0.013848 0.001800 NO RMS Displacement 0.006543 0.001200 NO Predicted change in Energy=-7.544715D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.263551 2.602001 0.000021 2 17 0 -3.371874 2.602046 0.000072 3 1 0 -5.564007 2.362017 -1.002563 4 1 0 -5.564332 3.590123 0.293565 5 1 0 -5.564537 1.853813 0.708904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.891678 0.000000 3 H 1.073798 2.422466 0.000000 4 H 1.073788 2.422665 1.785551 0.000000 5 H 1.073729 2.422822 1.785327 1.785295 0.000000 Stoichiometry CH3Cl Framework group C1[X(CH3Cl)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202165 -0.000001 0.000012 2 17 0 0.689512 -0.000007 -0.000011 3 1 0 -1.502645 0.921222 0.462724 4 1 0 -1.502910 -0.861322 0.566316 5 1 0 -1.503162 -0.059779 -1.028929 --------------------------------------------------------------------- Rotational constants (GHZ): 157.3132810 12.0690461 12.0688787 Standard basis: 3-21G (6D, 7F) There are 28 symmetry adapted cartesian basis functions of A symmetry. There are 28 symmetry adapted basis functions of A symmetry. 28 basis functions, 51 primitive gaussians, 28 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 49.4332786410 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 28 RedAO= T EigKep= 3.42D-02 NBF= 28 NBsUse= 28 1.00D-06 EigRej= -1.00D+00 NBFU= 28 Initial guess from the checkpoint file: "methylchloride2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.717436 -0.696624 -0.000031 0.000091 Ang= -88.31 deg. Keep R1 ints in memory in canonical form, NReq=910209. 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(RHF) = -496.689483554 A.U. after 10 cycles NFock= 10 Conv=0.71D-09 -V/T= 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000216315 0.000020046 -0.000045442 2 17 0.000014400 -0.000005853 0.000020950 3 1 0.000047994 0.000052322 0.000134013 4 1 0.000069045 -0.000116955 -0.000058063 5 1 0.000084876 0.000050439 -0.000051457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216315 RMS 0.000084519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150248 RMS 0.000066060 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.90D-05 DEPred=-7.54D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.43D-02 DXNew= 8.4853D-01 1.3283D-01 Trust test= 1.05D+00 RLast= 4.43D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.19623 R2 0.00094 0.34414 R3 0.00082 0.01756 0.34407 R4 -0.00024 0.01703 0.01677 0.34317 A1 0.02490 -0.00024 -0.00021 -0.00019 0.14148 A2 0.02417 -0.00174 -0.00170 -0.00165 -0.01779 A3 0.02882 -0.00320 -0.00318 -0.00311 -0.01597 A4 -0.02060 0.00014 0.00010 0.00008 0.01791 A5 -0.02408 0.00325 0.00321 0.00314 0.01536 A6 -0.02567 0.00322 0.00319 0.00312 0.01495 D1 0.00420 -0.00381 -0.00379 -0.00365 0.00283 D2 -0.00292 0.00356 0.00354 0.00341 -0.00238 D3 0.00573 -0.00366 -0.00366 -0.00352 0.00306 D4 0.00866 -0.00722 -0.00719 -0.00693 0.00544 A2 A3 A4 A5 A6 A2 0.14320 A3 -0.01429 0.14982 A4 0.01750 0.01635 0.14285 A5 0.01398 0.01054 -0.01557 0.14928 A6 0.01344 0.00973 -0.01527 -0.01003 0.15071 D1 0.00373 0.00537 -0.00215 -0.00474 -0.00494 D2 -0.00314 -0.00451 0.00181 0.00399 0.00416 D3 0.00406 0.00587 -0.00232 -0.00517 -0.00540 D4 0.00720 0.01039 -0.00413 -0.00916 -0.00956 D1 D2 D3 D4 D1 0.00429 D2 -0.00174 0.00382 D3 0.00210 -0.00183 0.00452 D4 0.00384 -0.00335 0.00405 0.00969 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03995 0.05617 0.09273 0.15425 0.16000 Eigenvalues --- 0.21514 0.32650 0.32685 0.37925 RFO step: Lambda=-2.53476529D-07 EMin= 3.99458938D-02 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00025655 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.57475 0.00001 0.00002 0.00035 0.00037 3.57512 R2 2.02918 -0.00015 0.00000 -0.00045 -0.00044 2.02874 R3 2.02917 -0.00014 0.00000 -0.00042 -0.00042 2.02875 R4 2.02905 -0.00009 0.00000 -0.00027 -0.00027 2.02879 A1 1.85442 0.00002 -0.00001 -0.00004 -0.00004 1.85438 A2 1.85468 -0.00001 -0.00001 -0.00031 -0.00032 1.85435 A3 1.85492 -0.00006 -0.00001 -0.00058 -0.00059 1.85433 A4 1.96333 -0.00003 0.00001 0.00008 0.00009 1.96342 A5 1.96303 0.00003 0.00001 0.00035 0.00035 1.96339 A6 1.96299 0.00005 0.00001 0.00039 0.00039 1.96338 D1 2.02227 0.00000 -0.00001 -0.00019 -0.00020 2.02207 D2 -2.02226 0.00000 0.00001 0.00021 0.00022 -2.02204 D3 2.02255 -0.00002 -0.00001 -0.00053 -0.00054 2.02201 D4 -2.23837 -0.00003 -0.00002 -0.00074 -0.00076 -2.23913 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.267280D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8917 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0738 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0738 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.0737 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 106.2505 -DE/DX = 0.0 ! ! A2 A(2,1,4) 106.2651 -DE/DX = 0.0 ! ! A3 A(2,1,5) 106.2791 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 112.4903 -DE/DX = 0.0 ! ! A5 A(3,1,5) 112.4735 -DE/DX = 0.0 ! ! A6 A(4,1,5) 112.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 115.8676 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -115.8672 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 115.8836 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -128.2493 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.263551 2.602001 0.000021 2 17 0 -3.371874 2.602046 0.000072 3 1 0 -5.564007 2.362017 -1.002563 4 1 0 -5.564332 3.590123 0.293565 5 1 0 -5.564537 1.853813 0.708904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.891678 0.000000 3 H 1.073798 2.422466 0.000000 4 H 1.073788 2.422665 1.785551 0.000000 5 H 1.073729 2.422822 1.785327 1.785295 0.000000 Stoichiometry CH3Cl Framework group C1[X(CH3Cl)] Deg. of freedom 9 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202165 -0.000001 0.000012 2 17 0 0.689512 -0.000007 -0.000011 3 1 0 -1.502645 0.921222 0.462724 4 1 0 -1.502910 -0.861322 0.566316 5 1 0 -1.503162 -0.059779 -1.028929 --------------------------------------------------------------------- Rotational constants (GHZ): 157.3132810 12.0690461 12.0688787 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -104.08775 -11.25005 -10.48165 -7.94540 -7.94136 Alpha occ. eigenvalues -- -7.94136 -1.11283 -0.93330 -0.63235 -0.63232 Alpha occ. eigenvalues -- -0.51332 -0.43728 -0.43728 Alpha virt. eigenvalues -- 0.16612 0.27330 0.31372 0.31372 0.73824 Alpha virt. eigenvalues -- 0.80680 0.80683 0.85493 0.93675 0.93680 Alpha virt. eigenvalues -- 0.99529 1.31205 1.31206 1.32178 1.92012 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.464617 0.168643 0.356477 0.356477 0.356469 2 Cl 0.168643 17.057843 -0.039923 -0.039896 -0.039871 3 H 0.356477 -0.039923 0.454869 -0.020615 -0.020639 4 H 0.356477 -0.039896 -0.020615 0.454855 -0.020645 5 H 0.356469 -0.039871 -0.020639 -0.020645 0.454861 Mulliken charges: 1 1 C -0.702683 2 Cl -0.106796 3 H 0.269832 4 H 0.269824 5 H 0.269824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106796 2 Cl -0.106796 Electronic spatial extent (au): = 139.2239 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8651 Y= 0.0001 Z= 0.0000 Tot= 2.8651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5702 YY= -20.1806 ZZ= -20.1816 XY= 0.0003 XZ= 0.0006 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0739 YY= -0.5365 ZZ= -0.5374 XY= 0.0003 XZ= 0.0006 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3872 YYY= 0.1596 ZZZ= -0.9052 XYY= -1.2615 XXY= -0.0007 XXZ= -0.0013 XZZ= -1.2607 YZZ= -0.1592 YYZ= 0.9057 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -126.0636 YYYY= -27.2757 ZZZZ= -27.2756 XXXY= 0.0021 XXXZ= 0.0039 YYYX= -0.2380 YYYZ= 0.0001 ZZZX= 1.3541 ZZZY= -0.0001 XXYY= -25.2025 XXZZ= -25.2024 YYZZ= -9.0918 XXYZ= -0.0004 YYXZ= -1.3535 ZZXY= 0.2382 N-N= 4.943327864102D+01 E-N=-1.279819257939D+03 KE= 4.962661669178D+02 Merz-Kollman atomic radii used. ********************************************************************** Electrostatic Properties Using The SCF Density ********************************************************************** Atomic Center 1 is at -1.202165 -0.000001 0.000012 Atomic Center 2 is at 0.689512 -0.000007 -0.000011 Atomic Center 3 is at -1.502645 0.921222 0.462724 Atomic Center 4 is at -1.502910 -0.861322 0.566316 Atomic Center 5 is at -1.503162 -0.059779 -1.028929 491 points will be used for fitting atomic charges Fitting point charges to electrostatic potential Charges from ESP fit, RMS= 0.00213 RRMS= 0.12784: ESP charges: 1 1 C -0.310433 2 Cl -0.233885 3 H 0.181353 4 H 0.182418 5 H 0.180548 Sum of ESP charges = 0.00000 ESP charges with hydrogens summed into heavy atoms: 1 1 C 0.233885 2 Cl -0.233885 Charge= 0.00000 Dipole= -2.9114 -0.0041 0.0070 Tot= 2.9114 ----------------------------------------------------------------- Electrostatic Properties (Atomic Units) ----------------------------------------------------------------- Center Electric -------- Electric Field -------- Potential X Y Z ----------------------------------------------------------------- 1 Atom -14.556179 2 Atom -64.144862 3 Atom -1.050986 4 Atom -1.050981 5 Atom -1.050992 ----------------------------------------------------------------- 1\1\GINC-FREDZIEGLER\FOpt\RHF\3-21G\C1H3Cl1\FREDZIEGLER\07-Nov-2014\0\ \# opt hf/3-21g geom=connectivity pop=mk\\methylchloride2\\0,1\C,-5.26 35511808,2.6020012033,0.0000211273\Cl,-3.3718735382,2.6020464468,0.000 0723289\H,-5.5640066811,2.3620166828,-1.0025632308\H,-5.564331873,3.59 01225305,0.2935653173\H,-5.564536727,1.8538131366,0.7089044572\\Versio n=EM64M-G09RevD.01\State=1-A\HF=-496.6894836\RMSD=7.054e-10\RMSF=8.452 e-05\Dipole=-1.1272173,-0.0000426,-0.0000498\Quadrupole=0.7984429,-0.3 992812,-0.3991617,0.0002168,-0.0004098,0.0003409\PG=C01 [X(C1H3Cl1)]\\ @ Boundary, n. In political geography, an imaginary line between two nations, separating the imaginary rights of one from the imaginary rights of another. -- Ambrose Bierce Job cpu time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 7 15:47:22 2014.