Entering Gaussian System, Link 0=g94 Input=path1_ho.com Output=path1_ho.log Initial command: /nilofahr/gaussian/g94/l1.exe /itchy-tmp/g94-13769.inp -scrdir=/itchy-tmp/ Default is to use 3 processors via fork/threads. Entering Link 1 = /nilofahr/gaussian/g94/l1.exe PID= 13771. 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_ho %mem=16000000 %rwf=/itchy-tmp/path1_ho %d2e=/itchy-tmp/path1_ho %int=/itchy-tmp/path1_ho 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 =-1 Multiplicity = 1 O H 1 HO Variables: ho 0.96387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ho 0.9639 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 O 2 2 H 1 0.963868( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 0.963868 ---------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.107096 2 1 0.000000 0.000000 -0.856771 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 573.7652061 573.7652061 Isotopes: O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 28 basis functions 43 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3921150799 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.804D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA) (DLTA) (SG) 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= 543417. SCF Done: E(RHF) = -75.4052826873 A.U. after 12 cycles Convg = 0.4132D-08 -V/T = 2.0005 S**2 = 0.0000 Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Fully direct method. JobTyp=1 Pass 1: I= 1 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9795536667D-02 E2= -0.3242959718D-01 alpha-beta T2 = 0.5221550086D-01 E2= -0.1886710800D+00 beta-beta T2 = 0.9795536667D-02 E2= -0.3242959718D-01 ANorm= 0.1035280916D+01 E2 = -0.2535302744D+00 EUMP2 = -0.75658812961644D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 526238. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.21D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000420127 2 1 0.000000000 0.000000000 0.000420127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420127 RMS 0.000242561 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 2 H 1 0.000420( 1) ------------------------------------------------------------------------ Internal Forces: Max 0.000420127 RMS 0.000420127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.17988 -0.89907 -0.24713 -0.10532 -0.10532 Alpha virt. eigenvalues -- 0.41921 0.47911 0.49207 0.49207 0.51697 Alpha virt. eigenvalues -- 0.99120 1.54199 1.59680 1.59680 1.85438 Alpha virt. eigenvalues -- 1.93962 1.93962 2.67888 3.08464 3.58918 Alpha virt. eigenvalues -- 3.58918 3.89753 3.89753 4.59457 5.87347 Alpha virt. eigenvalues -- 5.87347 6.37487 51.87681 Condensed to atoms (all electrons): 1 2 1 O 8.949387 0.169598 2 H 0.169598 0.711416 Total atomic charges: 1 1 O -1.118985 2 H 0.118985 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 2 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 23.0545 Charge= -1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.8177 Tot= 1.8177 Quadrupole moment (Debye-Ang): XX= -9.7265 YY= -9.7265 ZZ= -7.5898 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6453 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5400 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5400 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -13.0136 YYYY= -13.0136 ZZZZ= -11.7747 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3379 XXZZ= -4.3044 YYZZ= -4.3044 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.392115079939D+00 E-N=-1.918881866768D+02 KE= 7.536684932354D+01 Symmetry A1 KE= 6.739427425353D+01 Symmetry A2 KE= 1.023617465350D-31 Symmetry B1 KE= 3.986287535004D+00 Symmetry B2 KE= 3.986287535004D+00 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: ho ho 0.54650 Eigenvalues --- 0.54650 RFO step: Lambda=-3.22978372D-07. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ho 1.82145 0.00042 0.00000 0.00077 0.00077 1.82221 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000420 0.000300 NO Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000769 0.001200 YES Predicted change in Energy=-1.614891D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 0.964275( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 0.964275 ---------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.107142 2 1 0.000000 0.000000 -0.857133 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 573.2811837 573.2811837 Isotopes: O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 28 basis functions 43 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3902621175 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.814D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) 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= 543417. SCF Done: E(RHF) = -75.4052670570 A.U. after 8 cycles Convg = 0.2062D-08 -V/T = 2.0005 S**2 = 0.0000 Range of M.O.s used for correlation: 1 28 NBasis= 28 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 28 NOA= 5 NOB= 5 NVA= 23 NVB= 23 Fully direct method. JobTyp=1 Pass 1: I= 1 to 5. Spin components of T(2) and E(2): alpha-alpha T2 = 0.9797606039D-02 E2= -0.3243090954D-01 alpha-beta T2 = 0.5222881383D-01 E2= -0.1886842517D+00 beta-beta T2 = 0.9797606039D-02 E2= -0.3243090954D-01 ANorm= 0.1035289344D+01 E2 = -0.2535460708D+00 EUMP2 = -0.75658813127739D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 526238. 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. Inv2: IOpt= 1 Iter= 1 AM= 3.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 10 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000000000 0.000000000 -0.000012404 2 1 0.000000000 0.000000000 0.000012404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012404 RMS 0.000007162 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 O 2 H 1 0.000012( 1) ------------------------------------------------------------------------ Internal Forces: Max 0.000012404 RMS 0.000012404 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 2 Trust test= 1.03D+00 RLast= 7.69D-04 DXMaxT set to 3.00D-01 The second derivative matrix: ho ho 0.54650 Eigenvalues --- 0.54650 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.03052. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) ho 1.82221 0.00001 0.00002 0.00000 0.00002 1.82224 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-1.504294D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! ho 0.9643 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 O 2 2 H 1 0.964275( 1) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.000000 2 1 0.000000 0.000000 0.964275 ---------------------------------------------------------- Stoichiometry HO(1-) Framework group C*V[C*(HO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 8 0.000000 0.000000 0.107142 2 1 0.000000 0.000000 -0.857133 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 573.2811837 573.2811837 Isotopes: O-16,H-1 Standard basis: 6-311+G(d,p) (5D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.000. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 28 basis functions 43 primitive gaussians 5 alpha electrons 5 beta electrons nuclear repulsion energy 4.3902621175 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (PI) (PI) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -20.17995 -0.89896 -0.24705 -0.10533 -0.10533 Alpha virt. eigenvalues -- 0.41916 0.47913 0.49206 0.49206 0.51698 Alpha virt. eigenvalues -- 0.99084 1.54210 1.59678 1.59678 1.85449 Alpha virt. eigenvalues -- 1.93950 1.93950 2.67810 3.08473 3.58917 Alpha virt. eigenvalues -- 3.58917 3.89710 3.89710 4.59415 5.87342 Alpha virt. eigenvalues -- 5.87342 6.37407 51.87654 Condensed to atoms (all electrons): 1 2 1 O 8.949298 0.169537 2 H 0.169537 0.711629 Total atomic charges: 1 1 O -1.118835 2 H 0.118835 Sum of Mulliken charges= -1.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 O -1.000000 2 H 0.000000 Sum of Mulliken charges= -1.00000 Electronic spatial extent (au): = 23.0578 Charge= -1.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.8172 Tot= 1.8172 Quadrupole moment (Debye-Ang): XX= -9.7268 YY= -9.7268 ZZ= -7.5902 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.6438 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5395 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5395 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -13.0135 YYYY= -13.0135 ZZZZ= -11.7808 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3378 XXZZ= -4.3055 YYZZ= -4.3055 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.390262117477D+00 E-N=-1.918839089957D+02 KE= 7.536610298418D+01 Symmetry A1 KE= 6.739323622525D+01 Symmetry A2 KE= 5.095489200911D-32 Symmetry B1 KE= 3.986433379467D+00 Symmetry B2 KE= 3.986433379467D+00 1\1\GINC-SHIVA\FOpt\RMP2-FU\6-311+G(d,p)\H1O1(1-)\GLASER\03-Mar-1998\1 \\# MP2(FULL)/6-311+G** OPT=(Z-MATRIX) OPTCYC=100\\MP2(full)/6-311+G** , SN2(MeCl by hydroxide)\\-1,1\O\H,1,ho\\ho=0.96427454\\Version=SGI-G9 4RevC.3\State=1-SG\HF=-75.4052671\MP2=-75.6588131\RMSD=2.062e-09\RMSF= 7.162e-06\Dipole=0.,0.,0.7068326\PG=C*V [C*(H1O1)]\\@ THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES. SHAKESPEARE Job cpu time: 0 days 0 hours 0 minutes 53.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94