Entering Link 1 = L1.EXE PID= 2318. 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 B.2, 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, 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: 486-Windows-G94RevB.2 3-May-1995 01-Dec-1995 *********************************************** %chk=631SMF Default route: MaxDisk=209715200 -------------------- # HF/6-31G* FREQ MP2 -------------------- 1/10=4,30=1,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4//1; 5/5=2,38=4/2; 8/6=3,8=1,9=4000,10=1,19=11,23=2,27=209715200,30=-1/1,4; 11/6=1,8=1,15=11,17=12,27=1,28=-2,29=300/1,11,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,23=2,27=209715200,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2/2,10,12; 7/8=1,10=1,12=2,25=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=4,30=1/3; 99//99; --- BNH --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 B N 1 R2 H 2 R3 1 A3 Variables: R2 1.23955 R3 0.99636 A3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2395 calculate D2E/DX2 analytically ! ! R3 0.9964 calculate D2E/DX2 analytically ! ! A3 180. calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 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 B 2 2 N 1 1.239545( 1) 3 3 H 2 0.996359( 2) 1 180.000( 3) ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 0.000000 2 7 0.000000 0.000000 1.239545 3 1 0.000000 0.000000 2.235904 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 B 0.000000 2 N 1.239545 0.000000 3 H 2.235904 0.996359 0.000000 Interatomic angles: B1-N2-H3=180. Stoichiometry BHN(2) Framework group C*V[C*(BNH)] Deg. of freedom 2 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 5 0.000000 0.000000 -0.839440 2 7 0.000000 0.000000 0.400105 3 1 0.000000 0.000000 1.396464 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 42.9252421 42.9252421 Isotopes: B-11,N-14,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 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 2 integral format. Two-electron integral symmetry is turned on. 32 basis functions 60 primitive gaussians 7 alpha electrons 6 beta electrons nuclear repulsion energy 19.8430742924 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.075D-02 Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (?A) (?A) (?A) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (?A) (?A) (?A) of initial guess= 0.7604 Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 727901. SCF Done: E(UHF) = -79.6460121353 A.U. after 14 cycles Convg = 0.7687D-08 -V/T = 2.0023 S**2 = 0.8502 Annihilation of the first spin contaminant: S**2 before annihilation 0.8502, after 0.7559 Range of M.O.s used for correlation: 3 32 NBasis= 32 NAE= 7 NBE= 6 NFC= 2 NFV= 0 NROrb= 30 NOA= 5 NOB= 4 NVA= 25 NVB= 26 Spin components of T(2) and E(2): alpha-alpha T2 = 0.1378105084D-01 E2= -0.3356837734D-01 alpha-beta T2 = 0.5628575206D-01 E2= -0.1563842872D+00 beta-beta T2 = 0.8228303081D-02 E2= -0.2516701026D-01 ANorm= 0.1038409893D+01 E2= -0.2151196748D+00 EUMP2= -0.79861131810020D+02 (S**2,0)= 0.85022D+00 (S**2,1)= 0.82248D+00 E(PUHF)= -0.79652633319D+02 E(PMP2)= -0.79866868189D+02 G2DrvN: can do 3 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 12 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 9 vectors were produced by pass 4. 9 vectors were produced by pass 5. 9 vectors were produced by pass 6. 5 vectors were produced by pass 7. 3 vectors were produced by pass 8. 1 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 1.81D-15 Conv= 1.00D-12. Inverted reduced A of dimension 72 with in-core refinement. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 12 IRICut= 12 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. Form MO integral derivatives with frozen-active canonical formalism. MDV= 4000000. Discarding MO integrals. Reordered first order wavefunction length = 158865 WUsed= 420230 WInt= 7552 WEnd= 4298880 Dk804= 177450 Dk1111= 487872 Dk1112= 447174 MaxDsk= 209715200 LAFull= 158865 LimDsk= 209715200 NUsed= 3054583 2616311 1939756 1979871 1701226 1515463 In DefCFB: NBatch= 1, ICI= 7, ICA= 26, LFMax= 13 Large arrays: LIAPS= 1355776, LIARS= 1223040 words. In DefCFB: NBatch= 1, ICI= 7, ICA= 26, LFMax= 13 Large arrays: LIAPS= 1355776, LIARS= 1223040 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1378105084D-01 E2= -0.3356837734D-01 alpha-beta T2 = 0.5628575206D-01 E2= -0.1563842872D+00 beta-beta T2 = 0.8228303081D-02 E2= -0.2516701026D-01 ANorm= 0.1468533354D+01 E2= -0.2151196748D+00 EUMP2= -0.79861131810020D+02 (S**2,0)= 0.85022D+00 (S**2,1)= 0.82248D+00 E(PUHF)= -0.79652633319D+02 E(PMP2)= -0.79866868189D+02 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 MinRaf= 0 MaxRaf= 2. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 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. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 1.59D-15 Conv= 1.00D-12. Inverted reduced A of dimension 12 with in-core refinement. G2DrvN: can do 3 atoms at a time, so will make 1 passes doing MaxLOS=2. FoFDir used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 709312. DD1Dir will call FoFMem 1 times, MxPair= 120 NAB= 42 NAA= 21 NBB= 15. Incrementing Dipole Derivatives Incrementing Force Constants Incrementing Polarizabilities Discarding MO integrals. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 0.0013 0.0013 0.4914 0.4914 533.2491 Low frequencies --- 533.2491 2059.5384 3920.6374 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), Raman depolarization ratios, reduced masses (AMU), force constants (mDyne/A) and normal coordinates: 1 2 3 PI PI SG Frequencies -- 533.2491 533.2491 2059.5384 Red. masses -- 1.2751 1.2751 7.4873 Frc consts -- 0.2136 0.2136 18.7117 IR Inten -- 129.9784 129.9784 249.3522 Raman Activ -- 0.0000 0.0000 0.0000 Depolar -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.07 0.01 0.00 -0.01 0.07 0.00 0.00 0.00 0.62 2 7 -0.13 -0.01 0.00 0.01 -0.13 0.00 0.00 0.00 -0.45 3 1 0.98 0.11 0.00 -0.11 0.98 0.00 0.00 0.00 -0.64 4 SG Frequencies -- 3920.6374 Red. masses -- 1.1042 Frc consts -- 10.0003 IR Inten -- 216.2378 Raman Activ -- 0.0000 Depolar -- 0.0000 Atom AN X Y Z 1 5 0.00 0.00 -0.02 2 7 0.00 0.00 0.08 3 1 0.00 0.00 -1.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 26.02020 amu. Principle axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 0.00000 42.04382 42.04382 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 THIS MOLECULE IS A PROLATE SYMMETRIC TOP. ROTATIONAL SYMMETRY NUMBER 1. ROTATIONAL TEMPERATURE (KELVIN) 2.06007 ROTATIONAL CONSTANT (GHZ) 42.925242 Zero-point vibrational energy 42148.5 (Joules/Mol) 10.07373 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 2 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 767.22 767.22 2963.20 5640.89 (KELVIN) Zero-point correction= 0.016054 (Hartree/Particle) Thermal correction to Energy= 0.018816 Thermal correction to Enthalpy= 0.019760 Thermal correction to Gibbs Free Energy= -0.004052 Sum of electronic and zero-point Energies= -79.845078 Sum of electronic and thermal Energies= -79.842316 Sum of electronic and thermal Enthalpies= -79.841372 Sum of electronic and thermal Free Energies= -79.865184 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 11.807 7.330 50.117 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 35.705 ROTATIONAL 0.592 1.987 11.873 VIBRATIONAL 10.326 2.362 1.161 VIBRATION 1 0.888 1.176 0.580 VIBRATION 2 0.888 1.176 0.580 Q LOG10(Q) LN(Q) TOTAL BOT 0.730976D+02 1.863903 4.133043 TOTAL V=0 0.176992D+10 9.247954 21.135448 VIB (BOT) 0.484055D-07 -7.315105 -16.843652 VIB (BOT) 1 0.299008D+00 -0.524318 -1.207286 VIB (BOT) 2 0.299008D+00 -0.524318 -1.207286 VIB (V=0) 0.117205D+01 0.068945 0.158752 VIB (V=0) 1 0.108259D+01 0.034462 0.079352 VIB (V=0) 2 0.108259D+01 0.034462 0.079352 ELECTRONIC 0.200000D+01 0.301030 0.693147 TRANSLATIONAL 0.521707D+07 6.717427 15.467446 ROTATIONAL 0.144728D+03 2.160552 4.974854 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000002127 2 7 0.000000000 0.000000000 -0.000004680 3 1 0.000000000 0.000000000 0.000002553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004680 RMS 0.000001913 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 B 2 N 1 -0.000002( 1) 3 H 2 0.000003( 2) 1 0.000000( 3) ------------------------------------------------------------------------ Internal Forces: Max 0.000002553 RMS 0.000001918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -15.53927 -7.64490 -1.09514 -0.73963 -0.47368 Alpha occ. eigenvalues -- -0.40883 -0.40883 Alpha virt. eigenvalues -- 0.17886 0.17886 0.26208 0.33828 0.57050 Alpha virt. eigenvalues -- 0.61178 0.61178 0.82232 1.05289 1.05289 Alpha virt. eigenvalues -- 1.17250 1.38152 1.46097 1.46097 1.55786 Alpha virt. eigenvalues -- 1.55786 1.72467 2.15669 2.15669 2.33369 Alpha virt. eigenvalues -- 2.62108 2.62108 3.34178 3.76390 4.37227 Beta occ. eigenvalues -- -15.55193 -7.61039 -1.12568 -0.72660 -0.44655 Beta occ. eigenvalues -- -0.44655 Beta virt. eigenvalues -- 0.06742 0.23484 0.23484 0.26110 0.36686 Beta virt. eigenvalues -- 0.66141 0.66141 0.68560 0.84642 1.02038 Beta virt. eigenvalues -- 1.02038 1.19377 1.38739 1.51538 1.51538 Beta virt. eigenvalues -- 1.60831 1.60831 1.73110 2.12803 2.12803 Beta virt. eigenvalues -- 2.37371 2.62686 2.62686 3.35277 3.80568 Beta virt. eigenvalues -- 4.35982 Condensed to atoms (all electrons): 1 2 3 1 B 4.032500 0.805626 -0.043455 2 N 0.805626 6.463606 0.319510 3 H -0.043455 0.319510 0.340532 Total atomic charges: 1 1 B 0.205329 2 N -0.588742 3 H 0.383413 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.205329 2 N -0.205329 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 B 1.354211 0.080536 -0.002607 2 N 0.080536 -0.562998 0.011542 3 H -0.002607 0.011542 0.029844 Total atomic spin densities: 1 1 B 1.432141 2 N -0.470919 3 H 0.038779 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 B 0.782711 2 N -0.023491 3 H 0.015730 Electronic spatial extent (au): = 47.2754 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 0.2365 Tot= 0.2365 Quadrupole moment (Debye-Ang): XX= -12.1147 YY= -12.1147 ZZ= -7.6856 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 10.2613 XYY= 0.0000 XXY= 0.0000 XXZ= 1.1166 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.1166 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.8319 YYYY= -12.8319 ZZZZ= -41.1699 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.2773 XXZZ= -9.6893 YYZZ= -9.6893 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.984307429244D+01 E-N=-2.262195470627D+02 KE= 7.945937380227D+01 Symmetry A1 KE= 3.755263237269D+01 Symmetry A2 KE= 9.849416308840D-31 Symmetry B1 KE= 1.186473916575D+00 Symmetry B2 KE= 1.186473916575D+00 Exact polarizability: 11.369 0.000 11.369 0.000 0.000 16.707 Approx polarizability: 8.145 0.000 8.145 0.000 0.000 20.569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R2 R3 A3 R2 1.03245 R3 -0.00212 0.54004 A3 0.00000 0.00000 0.02970 Eigenvalues --- 0.02970 0.54003 1.03246 Angle between quadratic step and forces= 16.32 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.34240 0.00000 0.00000 0.00000 0.00000 2.34240 R3 1.88285 0.00000 0.00000 0.00000 0.00000 1.88285 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-8.204200D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2395 -DE/DX = 0. ! ! R3 0.9964 -DE/DX = 0. ! ! A3 180. -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|UMP2-FC|6-31G(d)|B1H1N1(2)|PCUSER|01-Dec-1995|1||# H F/6-31G* FREQ MP2||BNH||0,2|B|N,1,R2|H,2,R3,1,A3||R2=1.23954515|R3=0.9 9635933|A3=179.99999692||Version=486-Windows-G94RevB.2|State=2-SG|HF=- 79.6460121|MP2=-79.8611318|PUHF=-79.6526333|PMP2-0=-79.8668682|S2=0.85 |S2-1=0.822|S2A=0.756|RMSD=7.687e-009|RMSF=1.913e-006|Dipole=0.,0.,0.1 429089|DipoleDeriv=0.2057924,0.,0.,0.,0.2057924,0.,0.,0.,1.3540405,-0. 5377141,0.,0.,0.,-0.5377141,0.,0.,0.,-1.6845596,0.3319216,0.,0.,0.,0.3 319216,0.,0.,0.,0.3305191|Polar=11.3692502,0.,11.3692502,0.,0.,16.7073 16|PG=C*V [C*(B1N1H1)]|NImag=0||0.00541954,0.,0.00541954,0.,0.,1.03244 995,-0.01216069,0.,0.,0.02728703,0.,-0.01216069,0.,0.,0.02728703,0.,0. ,-1.03456849,0.,0.,1.57672996,0.00674116,0.,0.,-0.01512633,0.,0.,0.008 38518,0.,0.00674116,0.,0.,-0.01512633,0.,0.,0.00838518,0.,0.,0.0021185 4,0.,0.,-0.54216147,0.,0.,0.54004293||0.,0.,-0.00000213,0.,0.,0.000004 68,0.,0.,-0.00000255|||@ SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 1 hours 14 minutes 4.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94