Entering Gaussian System, Link 0=g94 Input=path1_mecl.com Output=path1_mecl.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-13511.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 13514. Copyright (c) 1988,1990,1992,1993,1995 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian 94(TM) system of programs. It is based on the 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 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA Cite this work as: Gaussian 94, Revision C.3, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. *************************************** Gaussian 94: SGI-G94RevC.3 26-Sep-1995 3-Mar-1998 *************************************** %chk=/itchy-tmp/path1_mecl %mem=16000000 %rwf=/itchy-tmp/path1_mecl %d2e=/itchy-tmp/path1_mecl %int=/itchy-tmp/path1_mecl Default route: MaxDisk=1800000000 ----------------------------------------------- # MP2(full)/6-311+G** opt=(z-matrix) optcyc=100 ----------------------------------------------- 1/6=100,10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/6=100,10=7/3(1); 99//99; 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,23=2,27=1800000000/1; 9/15=2,16=-3,27=1800000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/6=100/3(-8); 2//2; 3/5=4,6=6,7=111,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------- MP2(full)/6-311+G**, SN2(MeCl by hydroxide) ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 1 CCl H 1 CH 2 HCCl H 1 CH 2 HCCl 3 120. 0 H 1 CH 2 HCCl 3 -120. 0 Variables: ccl 1.83328 ch 1.08071 hccl 108.96 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ccl 1.8333 estimate D2E/DX2 ! ! ch 1.0807 estimate D2E/DX2 ! ! hccl 108.96 estimate D2E/DX2 ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.833277( 1) 3 3 H 1 1.080706( 2) 2 108.960( 5) 4 4 H 1 1.080706( 3) 2 108.960( 6) 3 120.000( 8) 0 5 5 H 1 1.080706( 4) 2 108.960( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.833277 3 1 1.022073 0.000000 -0.351130 4 1 -0.511036 -0.885141 -0.351130 5 1 -0.511036 0.885141 -0.351130 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.833277 0.000000 3 H 1.080706 2.411694 0.000000 4 H 1.080706 2.411694 1.770282 0.000000 5 H 1.080706 2.411694 1.770282 1.770282 0.000000 Interatomic angles: Cl2-C1-H3=108.96 Cl2-C1-H4=108.96 H3-C1-H4=109.9776 Cl2-C1-H5=108.96 H3-C1-H5=109.9776 H4-C1-H5=109.9776 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.158166 2 17 0.000000 0.000000 0.675111 3 1 0.000000 1.022073 -1.509296 4 1 0.885141 -0.511036 -1.509296 5 1 -0.885141 -0.511036 -1.509296 ---------------------------------------------------------- Rotational constants (GHZ): 160.0100989 12.6436711 12.6436711 Isotopes: C-12,Cl-35,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.474. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions 111 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.3435165592 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.566D-03 Projected CNDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (?A) (?B) (?B) (?A) (?A) (?A) (?B) (?B) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3907640. SCF Done: E(RHF) = -499.131376060 A.U. after 12 cycles Convg = 0.1714D-08 -V/T = 2.0001 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 70 NOA= 13 NOB= 13 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.12149898D+02 Fully direct method. JobTyp=1 Pass 1: I= 1 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1235014060D-01 E2= -0.4067146137D-01 alpha-beta T2 = 0.7835158101D-01 E2= -0.2827159408D+00 beta-beta T2 = 0.1235014060D-01 E2= -0.4067146137D-01 ANorm= 0.1050262759D+01 E2 = -0.3640588635D+00 EUMP2 = -0.49949543492316D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3886067. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.73D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.021244047 2 17 0.000000000 0.000000000 -0.024064917 3 1 0.005263607 0.000000000 0.000940290 4 1 -0.002631804 -0.004558417 0.000940290 5 1 -0.002631804 0.004558417 0.000940290 ------------------------------------------------------------------- Cartesian Forces: Max 0.024064917 RMS 0.008626312 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.024065( 1) 3 H 1 0.004673( 2) 2 -0.005309( 5) 4 H 1 0.004673( 3) 2 -0.005309( 6) 3 0.000000( 8) 0 5 H 1 0.004673( 4) 2 -0.005309( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.024064917 RMS 0.009001020 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.82488 -11.29751 -10.55027 -8.01847 -8.01568 Alpha occ. eigenvalues -- -8.01568 -1.11749 -0.92493 -0.61900 -0.61900 Alpha occ. eigenvalues -- -0.53908 -0.43788 -0.43788 Alpha virt. eigenvalues -- 0.06443 0.08681 0.10488 0.10488 0.14170 Alpha virt. eigenvalues -- 0.15472 0.15472 0.21277 0.25613 0.25669 Alpha virt. eigenvalues -- 0.25669 0.30670 0.51819 0.51819 0.54225 Alpha virt. eigenvalues -- 0.62051 0.62051 0.65138 0.78438 0.78438 Alpha virt. eigenvalues -- 0.82992 1.02367 1.06941 1.06941 1.13774 Alpha virt. eigenvalues -- 1.16454 1.16454 1.38010 1.38010 1.38933 Alpha virt. eigenvalues -- 1.68642 1.77157 1.77157 1.94425 1.96829 Alpha virt. eigenvalues -- 1.96829 2.24853 2.42405 2.42405 2.68067 Alpha virt. eigenvalues -- 2.68067 2.70724 2.76829 2.77063 2.77063 Alpha virt. eigenvalues -- 2.86077 2.86077 3.11875 3.57626 4.11400 Alpha virt. eigenvalues -- 4.11400 10.40778 25.02198 26.71298 26.71298 Alpha virt. eigenvalues -- 27.15325 219.25834 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.219969 0.118191 0.386807 0.386807 0.386807 2 Cl 0.118191 16.988575 -0.036082 -0.036082 -0.036082 3 H 0.386807 -0.036082 0.535682 -0.026054 -0.026054 4 H 0.386807 -0.036082 -0.026054 0.535682 -0.026054 5 H 0.386807 -0.036082 -0.026054 -0.026054 0.535682 Total atomic charges: 1 1 C -0.498580 2 Cl 0.001479 3 H 0.165700 4 H 0.165700 5 H 0.165700 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.001479 2 Cl 0.001479 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 135.4305 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -2.4163 Tot= 2.4163 Quadrupole moment (Debye-Ang): XX= -20.1993 YY= -20.1993 ZZ= -18.0103 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.8191 ZZZ= 0.5361 XYY= 0.0000 XXY= -0.8191 XXZ= -1.3417 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.3417 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -29.0298 YYYY= -29.0298 ZZZZ= -120.1055 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2523 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6766 XXZZ= -25.0912 YYZZ= -25.0912 XXYZ= 1.2523 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.034351655922D+01 E-N=-1.287177682986D+03 KE= 4.990633995990D+02 Symmetry A' KE= 4.512722932916D+02 Symmetry A" KE= 4.779110630748D+01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: ccl ch hccl ccl 0.23661 ch 0.00000 1.07728 hccl 0.00000 0.00000 0.95791 Eigenvalues --- 0.23661 0.95791 1.07728 RFO step: Lambda=-2.86418531D-03. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ccl 3.46439 -0.02406 0.00000 -0.10049 -0.10049 3.36390 ch 2.04224 0.01402 0.00000 0.01298 0.01298 2.05521 hccl 1.90171 -0.01593 0.00000 -0.01658 -0.01658 1.88513 Item Value Threshold Converged? Maximum Force 0.024065 0.000450 NO RMS Force 0.018523 0.000300 NO Maximum Displacement 0.100489 0.001800 NO RMS Displacement 0.059277 0.001200 NO Predicted change in Energy=-1.416995D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.780101( 1) 3 3 H 1 1.087573( 2) 2 108.010( 5) 4 4 H 1 1.087573( 3) 2 108.010( 6) 3 120.000( 8) 0 5 5 H 1 1.087573( 4) 2 108.010( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.780101 3 1 1.034283 0.000000 -0.336263 4 1 -0.517142 -0.895716 -0.336263 5 1 -0.517142 0.895716 -0.336263 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.780101 0.000000 3 H 1.087573 2.355576 0.000000 4 H 1.087573 2.355576 1.791431 0.000000 5 H 1.087573 2.355576 1.791431 1.791431 0.000000 Interatomic angles: Cl2-C1-H3=108.0102 Cl2-C1-H4=108.0102 H3-C1-H4=110.8918 Cl2-C1-H5=108.0102 H3-C1-H5=110.8918 H4-C1-H5=110.8918 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.125112 2 17 0.000000 0.000000 0.654988 3 1 0.000000 1.034283 -1.461376 4 1 0.895716 -0.517142 -1.461376 5 1 -0.895716 -0.517142 -1.461376 ---------------------------------------------------------- Rotational constants (GHZ): 156.2542568 13.3805383 13.3805383 Isotopes: C-12,Cl-35,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.474. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions 111 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.4233987401 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.413D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3907640. SCF Done: E(RHF) = -499.132209570 A.U. after 9 cycles Convg = 0.9111D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 70 NOA= 13 NOB= 13 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.12246895D+02 Fully direct method. JobTyp=1 Pass 1: I= 1 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1234414584D-01 E2= -0.4088814924D-01 alpha-beta T2 = 0.7777556460D-01 E2= -0.2828075460D+00 beta-beta T2 = 0.1234414584D-01 E2= -0.4088814924D-01 ANorm= 0.1049982789D+01 E2 = -0.3645838445D+00 EUMP2 = -0.49949679341418D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3886067. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 5.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.006284953 2 17 0.000000000 0.000000000 0.000081095 3 1 -0.000920623 0.000000000 -0.002122016 4 1 0.000460312 0.000797283 -0.002122016 5 1 0.000460312 -0.000797283 -0.002122016 ------------------------------------------------------------------- Cartesian Forces: Max 0.006284953 RMS 0.001924555 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000081( 1) 3 H 1 -0.000219( 2) 2 0.004733( 5) 4 H 1 -0.000219( 3) 2 0.004733( 6) 3 0.000000( 8) 0 5 H 1 -0.000219( 4) 2 0.004733( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.004732512 RMS 0.002735385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 9.59D-01 RLast= 1.03D-01 DXMaxT set to 3.08D-01 The second derivative matrix: ccl ch hccl ccl 0.24013 ch -0.00354 1.07813 hccl 0.06819 -0.00932 0.98031 Eigenvalues --- 0.23389 0.98555 1.07914 RFO step: Lambda=-1.77504096D-04. Quartic linear search produced a step of -0.07387. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ccl 3.36390 0.00008 0.00742 -0.01163 -0.00421 3.35970 ch 2.05521 -0.00066 -0.00096 0.00049 -0.00046 2.05475 hccl 1.88513 0.01420 0.00122 0.01299 0.01421 1.89935 Item Value Threshold Converged? Maximum Force 0.014198 0.000450 NO RMS Force 0.008206 0.000300 NO Maximum Displacement 0.014213 0.001800 NO RMS Displacement 0.008562 0.001200 NO Predicted change in Energy=-9.724092D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.777875( 1) 3 3 H 1 1.087327( 2) 2 108.825( 5) 4 4 H 1 1.087327( 3) 2 108.825( 6) 3 120.000( 8) 0 5 5 H 1 1.087327( 4) 2 108.825( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.777875 3 1 1.029167 0.000000 -0.350850 4 1 -0.514583 -0.891285 -0.350850 5 1 -0.514583 0.891285 -0.350850 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.777875 0.000000 3 H 1.087327 2.364457 0.000000 4 H 1.087327 2.364457 1.782569 0.000000 5 H 1.087327 2.364457 1.782569 1.782569 0.000000 Interatomic angles: Cl2-C1-H3=108.8246 Cl2-C1-H4=108.8246 H3-C1-H4=110.11 Cl2-C1-H5=108.8246 H3-C1-H5=110.11 H4-C1-H5=110.11 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.121974 2 17 0.000000 0.000000 0.655901 3 1 0.000000 1.029167 -1.472824 4 1 0.891285 -0.514583 -1.472824 5 1 -0.891285 -0.514583 -1.472824 ---------------------------------------------------------- Rotational constants (GHZ): 157.8117763 13.3678611 13.3678611 Isotopes: C-12,Cl-35,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.474. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions 111 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.4247147547 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.413D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3907640. SCF Done: E(RHF) = -499.132221175 A.U. after 8 cycles Convg = 0.7552D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 70 NOA= 13 NOB= 13 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.12200101D+02 Fully direct method. JobTyp=1 Pass 1: I= 1 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1235296714D-01 E2= -0.4091180052D-01 alpha-beta T2 = 0.7777454802D-01 E2= -0.2828665681D+00 beta-beta T2 = 0.1235296714D-01 E2= -0.4091180052D-01 ANorm= 0.1049990706D+01 E2 = -0.3646901691D+00 EUMP2 = -0.49949691134376D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3886067. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.99D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.002276022 2 17 0.000000000 0.000000000 -0.001036175 3 1 0.000161231 0.000000000 -0.000413283 4 1 -0.000080616 -0.000139630 -0.000413283 5 1 -0.000080616 0.000139630 -0.000413283 ------------------------------------------------------------------- Cartesian Forces: Max 0.002276022 RMS 0.000675491 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 -0.001036( 1) 3 H 1 0.000286( 2) 2 0.000697( 5) 4 H 1 0.000286( 3) 2 0.000697( 6) 3 0.000000( 8) 0 5 H 1 0.000286( 4) 2 0.000697( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.001036175 RMS 0.000555365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 Trust test= 1.21D+00 RLast= 1.48D-02 DXMaxT set to 3.08D-01 The second derivative matrix: ccl ch hccl ccl 0.20865 ch 0.00839 1.07903 hccl 0.13746 -0.03873 0.89125 Eigenvalues --- 0.18174 0.91006 1.08714 RFO step: Lambda=-9.23958197D-06. Quartic linear search produced a step of 0.19854. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ccl 3.35970 -0.00104 -0.00084 -0.00649 -0.00733 3.35237 ch 2.05475 0.00086 -0.00009 0.00115 0.00106 2.05581 hccl 1.89935 0.00209 0.00282 0.00068 0.00350 1.90285 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.007329 0.001800 NO RMS Displacement 0.004729 0.001200 NO Predicted change in Energy=-7.931979D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.773997( 1) 3 3 H 1 1.087886( 2) 2 109.025( 5) 4 4 H 1 1.087886( 3) 2 109.025( 6) 3 120.000( 8) 0 5 5 H 1 1.087886( 4) 2 109.025( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.773997 3 1 1.028461 0.000000 -0.354633 4 1 -0.514231 -0.890674 -0.354633 5 1 -0.514231 0.890674 -0.354633 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.773997 0.000000 3 H 1.087886 2.364063 0.000000 4 H 1.087886 2.364063 1.781347 0.000000 5 H 1.087886 2.364063 1.781347 1.781347 0.000000 Interatomic angles: Cl2-C1-H3=109.0252 Cl2-C1-H4=109.0252 H3-C1-H4=109.9136 Cl2-C1-H5=109.0252 H3-C1-H5=109.9136 H4-C1-H5=109.9136 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.119002 2 17 0.000000 0.000000 0.654995 3 1 0.000000 1.028461 -1.473635 4 1 0.890674 -0.514231 -1.473635 5 1 -0.890674 -0.514231 -1.473635 ---------------------------------------------------------- Rotational constants (GHZ): 158.0283536 13.4092725 13.4092725 Isotopes: C-12,Cl-35,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.474. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions 111 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.4890955484 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.404D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 integrals in memory in canonical form, NReq= 3907640. SCF Done: E(RHF) = -499.132150456 A.U. after 8 cycles Convg = 0.3945D-08 -V/T = 2.0000 S**2 = 0.0000 Range of M.O.s used for correlation: 1 70 NBasis= 70 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 70 NOA= 13 NOB= 13 NVA= 57 NVB= 57 **** Warning!!: The largest alpha MO coeffient is 0.12147074D+02 Fully direct method. JobTyp=1 Pass 1: I= 1 to 13. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1235658977D-01 E2= -0.4093338180D-01 alpha-beta T2 = 0.7775272374D-01 E2= -0.2829013148D+00 beta-beta T2 = 0.1235658977D-01 E2= -0.4093338180D-01 ANorm= 0.1049983763D+01 E2 = -0.3647680784D+00 EUMP2 = -0.49949691853440D+03 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 3886067. There are 1 degrees of freedom in the 1st order CPHF. 1 vectors were produced by pass 0. AX will form 1 AO Fock derivatives at one time. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. 1 vectors were produced by pass 8. 1 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 2.86D-16 Conv= 1.00D-12. Inverted reduced A of dimension 11 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000198528 2 17 0.000000000 0.000000000 0.000260066 3 1 0.000003324 0.000000000 -0.000020513 4 1 -0.000001662 -0.000002879 -0.000020513 5 1 -0.000001662 0.000002879 -0.000020513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000260066 RMS 0.000084987 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 Cl 1 0.000260( 1) 3 H 1 0.000010( 2) 2 0.000038( 5) 4 H 1 0.000010( 3) 2 0.000038( 6) 3 0.000000( 8) 0 5 H 1 0.000010( 4) 2 0.000038( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000260066 RMS 0.000089551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 3 4 Trust test= 9.07D-01 RLast= 8.19D-03 DXMaxT set to 3.08D-01 The second derivative matrix: ccl ch hccl ccl 0.24107 ch 0.01418 1.07806 hccl 0.13865 -0.05186 0.88653 Eigenvalues --- 0.21186 0.90206 1.09174 RFO step: Lambda=-1.49902338D-07. Quartic linear search produced a step of -0.08497. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ccl 3.35237 0.00026 0.00062 0.00047 0.00109 3.35346 ch 2.05581 0.00003 -0.00009 0.00010 0.00001 2.05582 hccl 1.90285 0.00011 -0.00030 0.00025 -0.00005 1.90280 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.001091 0.001800 YES RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-1.373985D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ccl 1.774 -DE/DX = 0.0003 ! ! ch 1.0879 -DE/DX = 0. ! ! hccl 109.0252 -DE/DX = 0.0001 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 Cl 1 1.773997( 1) 3 3 H 1 1.087886( 2) 2 109.025( 5) 4 4 H 1 1.087886( 3) 2 109.025( 6) 3 120.000( 8) 0 5 5 H 1 1.087886( 4) 2 109.025( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 17 0.000000 0.000000 1.773997 3 1 1.028461 0.000000 -0.354633 4 1 -0.514231 -0.890674 -0.354633 5 1 -0.514231 0.890674 -0.354633 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.773997 0.000000 3 H 1.087886 2.364063 0.000000 4 H 1.087886 2.364063 1.781347 0.000000 5 H 1.087886 2.364063 1.781347 1.781347 0.000000 Interatomic angles: Cl2-C1-H3=109.0252 Cl2-C1-H4=109.0252 H3-C1-H4=109.9136 Cl2-C1-H5=109.0252 H3-C1-H5=109.9136 H4-C1-H5=109.9136 Stoichiometry CH3Cl Framework group C3V[C3(CCl),3SGV(H)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 -1.119002 2 17 0.000000 0.000000 0.654995 3 1 0.000000 1.028461 -1.473635 4 1 0.890674 -0.514231 -1.473635 5 1 -0.890674 -0.514231 -1.473635 ---------------------------------------------------------- Rotational constants (GHZ): 158.0283536 13.4092725 13.4092725 Isotopes: C-12,Cl-35,H-1,H-1,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 49 symmetry adapted basis functions of A' symmetry. There are 21 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.474. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 70 basis functions 111 primitive gaussians 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.4890955484 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -104.82475 -11.29285 -10.55128 -8.01962 -8.01666 Alpha occ. eigenvalues -- -8.01666 -1.13248 -0.91635 -0.61890 -0.61890 Alpha occ. eigenvalues -- -0.55040 -0.43632 -0.43632 Alpha virt. eigenvalues -- 0.06640 0.08728 0.10498 0.10498 0.14077 Alpha virt. eigenvalues -- 0.15445 0.15445 0.22935 0.25602 0.25602 Alpha virt. eigenvalues -- 0.26033 0.30647 0.52180 0.52180 0.53706 Alpha virt. eigenvalues -- 0.61771 0.61771 0.66253 0.78184 0.78184 Alpha virt. eigenvalues -- 0.82300 1.02296 1.05685 1.05685 1.14723 Alpha virt. eigenvalues -- 1.16115 1.16115 1.39874 1.39874 1.41532 Alpha virt. eigenvalues -- 1.68402 1.76998 1.76998 1.97085 1.97842 Alpha virt. eigenvalues -- 1.97842 2.25253 2.42721 2.42721 2.68138 Alpha virt. eigenvalues -- 2.68138 2.72240 2.76325 2.77601 2.77601 Alpha virt. eigenvalues -- 2.85490 2.85490 3.13303 3.62641 4.10726 Alpha virt. eigenvalues -- 4.10726 10.42504 25.00303 26.71971 26.71971 Alpha virt. eigenvalues -- 27.16269 219.27671 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.260422 0.082641 0.388589 0.388589 0.388589 2 Cl 0.082641 17.013992 -0.039807 -0.039807 -0.039807 3 H 0.388589 -0.039807 0.543323 -0.027060 -0.027060 4 H 0.388589 -0.039807 -0.027060 0.543323 -0.027060 5 H 0.388589 -0.039807 -0.027060 -0.027060 0.543323 Total atomic charges: 1 1 C -0.508831 2 Cl 0.022789 3 H 0.162014 4 H 0.162014 5 H 0.162014 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.022789 2 Cl 0.022789 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 131.0580 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -2.2139 Tot= 2.2139 Quadrupole moment (Debye-Ang): XX= -20.1403 YY= -20.1403 ZZ= -18.3464 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.8210 ZZZ= 1.3738 XYY= 0.0000 XXY= -0.8210 XXZ= -1.2151 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.2151 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -29.0357 YYYY= -29.0357 ZZZZ= -115.7034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2106 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.6786 XXZZ= -24.3225 YYZZ= -24.3225 XXYZ= 1.2106 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.148909554836D+01 E-N=-1.289504947068D+03 KE= 4.991254406324D+02 Symmetry A' KE= 4.513366073845D+02 Symmetry A" KE= 4.778883324792D+01 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-311+G(d,p)\C1H3Cl1\GLASER\03-Mar-1998\1\ \# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-311+G**, SN2(MeCl by hydroxide)\\0,1\C\Cl,1,ccl\H,1,ch,2,hccl\H,1,ch,2,hccl,3, 120.,0\H,1,ch,2,hccl,3,-120.,0\\ccl=1.77399655\ch=1.08788647\hccl=109. 0251622\\Version=SGI-G94RevC.3\State=1-A1\HF=-499.1321505\MP2=-499.496 9185\RMSD=3.945e-09\RMSF=8.499e-05\Dipole=0.,0.,-0.7606103\PG=C03V [C3 (C1Cl1),3SGV(H1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 7 minutes 26.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94