Entering Link 1 = L1.EXE PID= 3198. 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 07-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; --- HBN --- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 N B 1 R2 X 2 1. 1 90. H 2 R3 3 90. 1 180. 0 Variables: R2 1.24358 R3 1.17056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2436 calculate D2E/DX2 analytically ! ! R3 1.1706 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 N 2 2 B 1 1.243579( 1) 3 X 2 1.000000( 2) 1 90.000( 4) 4 3 H 2 1.170560( 3) 3 90.000( 5) 1 180.000( 6) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 7 0.000000 0.000000 0.000000 2 5 0.000000 0.000000 1.243579 3 -1 1.000000 0.000000 1.243579 4 1 0.000000 0.000000 2.414139 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 B 1.243579 0.000000 3 X 1.595772 1.000000 0.000000 4 H 2.414139 1.170560 1.539549 0.000000 Interatomic angles: N1-B2-X3= 90. N1-B2-H4=180. X3-B2-H4= 90. Stoichiometry BHN(2) Framework group C*V[C*(HBN)] 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 7 0.000000 0.000000 0.664003 2 5 0.000000 0.000000 -0.579577 3 1 0.000000 0.000000 -1.750137 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 39.1527427 39.1527427 Isotopes: N-14,B-11,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 18.6882171749 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.130D-03 Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (?A) (?A) (SG) (?A) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) 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) (SG) (DLTA) (DLTA) of initial guess= 0.7608 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) = -79.5958520870 A.U. after 15 cycles Convg = 0.6084D-08 -V/T = 2.0022 S**2 = 0.8646 Annihilation of the first spin contaminant: S**2 before annihilation 0.8646, after 0.7582 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 = 0.9376372884D-02 E2= -0.2863573487D-01 alpha-beta T2 = 0.5722998243D-01 E2= -0.1508198731D+00 beta-beta T2 = 0.9929262610D-02 E2= -0.2170957056D-01 ANorm= 0.1037562344D+01 E2= -0.2011651785D+00 EUMP2= -0.79797017265532D+02 (S**2,0)= 0.86463D+00 (S**2,1)= 0.83288D+00 E(PUHF)= -0.79605050858D+02 E(PMP2)= -0.79804994623D+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. 7 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= 4.38D-14 Conv= 1.00D-12. Inverted reduced A of dimension 74 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= 420018 WInt= 7552 WEnd= 4298880 Dk804= 177450 Dk1111= 487872 Dk1112= 447174 MaxDsk= 209715200 LAFull= 158865 LimDsk= 209715200 NUsed= 3054371 2616099 1939544 1979659 1701014 1515251 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 = 0.9376372884D-02 E2= -0.2863573487D-01 alpha-beta T2 = 0.5722998243D-01 E2= -0.1508198731D+00 beta-beta T2 = 0.9929262610D-02 E2= -0.2170957056D-01 ANorm= 0.1467334739D+01 E2= -0.2011651785D+00 EUMP2= -0.79797017265532D+02 (S**2,0)= 0.86463D+00 (S**2,1)= 0.83288D+00 E(PUHF)= -0.79605050858D+02 E(PMP2)= -0.79804994623D+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= 2.10D-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 --- -7.0129 -7.0129 -0.0011 -0.0008 -0.0008 591.1338 Low frequencies --- 591.1338 1950.9265 2989.4974 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 -- 591.1338 591.1338 1950.9265 Red. masses -- 1.3702 1.3702 4.6915 Frc consts -- 0.2821 0.2821 10.5206 IR Inten -- 26.2428 26.2428 359.6676 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 7 0.07 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.39 2 5 -0.17 0.00 0.00 0.00 -0.17 0.00 0.00 0.00 -0.42 3 1 0.98 0.00 0.00 0.00 0.98 0.00 0.00 0.00 -0.82 4 SG Frequencies -- 2989.4974 Red. masses -- 1.2106 Frc consts -- 6.3746 IR Inten -- 47.2652 Raman Activ -- 0.0000 Depolar -- 0.0000 Atom AN X Y Z 1 7 0.00 0.00 -0.04 2 5 0.00 0.00 0.14 3 1 0.00 0.00 -0.99 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 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 46.09488 46.09488 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) 1.87902 ROTATIONAL CONSTANT (GHZ) 39.152743 Zero-point vibrational energy 36621.8 (Joules/Mol) 8.75283 (Kcal/Mol) WARNING-- EXPLICIT CONSIDERATION OF 2 DEGREES OF FREEDOM AS VIBRATIONS MAY CAUSE SIGNIFICANT ERROR VIBRATIONAL TEMPERATURES: 850.50 850.50 2806.93 4301.20 (KELVIN) Zero-point correction= 0.013949 (Hartree/Particle) Thermal correction to Energy= 0.016640 Thermal correction to Enthalpy= 0.017584 Thermal correction to Gibbs Free Energy= -0.006207 Sum of electronic and zero-point Energies= -79.783069 Sum of electronic and thermal Energies= -79.780378 Sum of electronic and thermal Enthalpies= -79.779434 Sum of electronic and thermal Free Energies= -79.803224 E CV S KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN TOTAL 10.441 7.084 50.071 ELECTRONIC 0.000 0.000 1.377 TRANSLATIONAL 0.889 2.981 35.705 ROTATIONAL 0.592 1.987 12.056 VIBRATIONAL 8.960 2.116 0.932 VIBRATION 1 0.949 1.051 0.465 VIBRATION 2 0.949 1.051 0.465 Q LOG10(Q) LN(Q) TOTAL BOT 0.715781D+03 2.854780 6.454443 TOTAL V=0 0.186471D+10 9.270610 21.227437 VIB (BOT) 0.432336D-06 -6.364179 -14.654063 VIB (BOT) 1 0.254901D+00 -0.593628 -1.366879 VIB (BOT) 2 0.254901D+00 -0.593628 -1.366879 VIB (V=0) 0.112629D+01 0.051651 0.118932 VIB (V=0) 1 0.106123D+01 0.025808 0.059425 VIB (V=0) 2 0.106123D+01 0.025808 0.059425 ELECTRONIC 0.200000D+01 0.301030 0.693147 TRANSLATIONAL 0.521707D+07 6.717427 15.467446 ROTATIONAL 0.158673D+03 2.200502 5.066844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000037277 2 5 0.000000000 0.000000000 0.000038096 3 1 0.000000000 0.000000000 -0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038096 RMS 0.000017769 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 B 1 0.000037( 1) X 2 0.000000( 2) 1 0.000000( 4) 3 H 2 -0.000001( 3) 3 0.000000( 5) 1 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000037277 RMS 0.000015222 ********************************************************************** 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) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) Beta Orbitals: Occupied (SG) (SG) (SG) (SG) (PI) (PI) Virtual (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 2-SG. Alpha occ. eigenvalues -- -15.62294 -7.64332 -1.16334 -0.68499 -0.61892 Alpha occ. eigenvalues -- -0.49262 -0.49262 Alpha virt. eigenvalues -- 0.18000 0.18000 0.25292 0.42148 0.57137 Alpha virt. eigenvalues -- 0.63052 0.63052 0.81502 0.95715 0.99307 Alpha virt. eigenvalues -- 0.99307 1.31937 1.48083 1.48083 1.53235 Alpha virt. eigenvalues -- 1.53235 1.61879 2.09501 2.09501 2.59221 Alpha virt. eigenvalues -- 2.59221 2.59411 3.09894 3.82439 4.31517 Beta occ. eigenvalues -- -15.57385 -7.64089 -1.01460 -0.63034 -0.40697 Beta occ. eigenvalues -- -0.40697 Beta virt. eigenvalues -- 0.03344 0.19902 0.19902 0.25049 0.44372 Beta virt. eigenvalues -- 0.57705 0.61349 0.61349 0.89762 0.99797 Beta virt. eigenvalues -- 1.05237 1.05237 1.40031 1.45765 1.45765 Beta virt. eigenvalues -- 1.57175 1.57175 1.65509 2.15033 2.15033 Beta virt. eigenvalues -- 2.63216 2.66664 2.66664 3.18267 3.82749 Beta virt. eigenvalues -- 4.37895 Condensed to atoms (all electrons): 1 2 3 1 N 6.577904 0.757578 -0.010293 2 B 0.757578 3.554765 0.415212 3 H -0.010293 0.415212 0.542337 Total atomic charges: 1 1 N -0.325190 2 B 0.272446 3 H 0.052744 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.325190 2 B 0.325190 3 H 0.000000 Sum of Mulliken charges= 0.00000 Atomic-Atomic Spin Densities. 1 2 3 1 N 1.482626 -0.123269 -0.001956 2 B -0.123269 -0.303895 0.001324 3 H -0.001956 0.001324 0.069068 Total atomic spin densities: 1 1 N 1.357402 2 B -0.425839 3 H 0.068437 Sum of Mulliken spin densities= 1.00000 Fermi contact analysis (atomic units). 1 1 N 0.837041 2 B 0.165544 3 H 0.021478 Electronic spatial extent (au): = 52.9287 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -1.2661 Tot= 1.2661 Quadrupole moment (Debye-Ang): XX= -11.9783 YY= -11.9783 ZZ= -9.6310 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.5238 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3145 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.3145 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.3767 YYYY= -12.3767 ZZZZ= -45.6620 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1256 XXZZ= -10.7923 YYZZ= -10.7923 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.868821717488D+01 E-N=-2.235979684431D+02 KE= 7.942219265379D+01 Symmetry A1 KE= 3.804040062164D+01 Symmetry A2 KE= 2.193172445023D-30 Symmetry B1 KE= 1.538541816312D+00 Symmetry B2 KE= 1.538541816312D+00 Exact polarizability: 10.152 0.000 10.152 0.000 0.000 16.644 Approx polarizability: 7.926 0.000 7.926 0.000 0.000 20.799 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 R2 0.97217 R3 -0.00246 0.29922 Eigenvalues --- 0.29921 0.97218 Angle between quadratic step and forces= 2.35 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R2 2.35002 0.00004 0.00000 0.00004 0.00004 2.35006 R3 2.21204 0.00000 0.00000 0.00000 0.00000 2.21204 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-7.155590D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 1.2436 -DE/DX = 0. ! ! R3 1.1706 -DE/DX = 0. ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|GINC-UNK|Freq|UMP2-FC|6-31G(d)|B1H1N1(2)|PCUSER|07-Dec-1995|1||# H F/6-31G* FREQ MP2||HBN||0,2|N|B,1,R2|X,2,1.,1,90.|H,2,R3,3,90.,1,180., 0||R2=1.24357933|R3=1.17055996||Version=486-Windows-G94RevB.2|State=2- SG|HF=-79.5958521|MP2=-79.7970173|PUHF=-79.6050509|PMP2-0=-79.8049946| S2=0.865|S2-1=0.833|S2A=0.758|RMSD=6.084e-009|RMSF=1.777e-005|Dipole=0 .,0.,0.5092317|DipoleDeriv=-0.3117769,0.,0.,0.,-0.3117769,0.,0.,0.,-1. 6201936,0.4127931,0.,0.,0.,0.4127931,0.,0.,0.,1.5874086,-0.1010162,0., 0.,0.,-0.1010162,0.,0.,0.,0.032785|Polar=10.1522596,0.,10.1522596,0.,0 .,16.6436175|PG=C*V [C*(H1B1N1)]|NImag=0||0.00836646,0.,0.00836646,0., 0.,0.97217347,-0.01727166,0.,0.,0.03563792,0.,-0.01727166,0.,0.,0.0356 3792,0.,0.,-0.97463210,0.,0.,1.27630623,0.00890520,0.,0.,-0.01836626,0 .,0.,0.00946106,0.,0.00890520,0.,0.,-0.01836626,0.,0.,0.00946106,0.,0. ,0.00245863,0.,0.,-0.30167414,0.,0.,0.29921550||0.,0.,0.00003728,0.,0. ,-0.00003810,0.,0.,0.00000082|||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 1 hours 13 minutes 14.0 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94