Entering Link 1 = L1.EXE PID= 1286. 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 14-Jan-1996 *********************************************** %chk=631SM Default route: MaxDisk=100000000 SCF=Direct ---------------------------- #RHF/6-31G* OPT=Z-matrix MP2 ---------------------------- 1/10=7,38=1/1,3; 2/12=2,17=6,18=5/2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=100000000/1; 9/15=2,16=-3,27=100000000/6; 10/5=1/2; 7/12=2,29=1/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1/10=7/3(1); 99//99; 2//2; 3/5=1,6=6,7=1,11=1,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=100000000/1; 9/15=2,16=-3,27=100000000/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2//2; 3/5=1,6=6,7=1,11=1,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; --- BH3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 X B 1 1. H 2 R3 1 120.3884 H 2 R3 1 120.3884 3 120. 0 H 2 R3 1 120.3884 3 -120. 0 Variables: R3 1.1 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 1.1 estimate D2E/DX2 ! ------------------------------------------------------------------------ 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 X 2 1 B 1 1.000000( 1) 3 2 H 2 1.100000( 2) 1 120.388( 5) 4 3 H 2 1.100000( 3) 1 120.388( 6) 3 120.000( 8) 0 5 4 H 2 1.100000( 4) 1 120.388( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 5 0.000000 0.000000 1.000000 3 1 0.948878 0.000000 1.556445 4 1 -0.474439 0.821752 1.556445 5 1 -0.474439 -0.821752 1.556445 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 B 1.000000 0.000000 3 H 1.822880 1.100000 0.000000 4 H 1.822880 1.100000 1.643504 0.000000 5 H 1.822880 1.100000 1.643504 1.643504 0.000000 Interatomic angles: X1-B2-H3=120.3884 X1-B2-H4=120.3884 H3-B2-H4= 96.6705 X1-B2-H5=120.3884 H3-B2-H5= 96.6705 H4-B2-H5= 96.6705 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 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 5 0.000000 0.000000 0.208667 2 1 0.000000 0.948878 -0.347778 3 1 0.821752 -0.474439 -0.347778 4 1 -0.821752 -0.474439 -0.347778 ---------------------------------------------------------- Rotational constants (GHZ): 241.1643179 241.1643179 185.6480381 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.440. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 8.1819964980 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 6.321D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (?A) (?A) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) 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= 475516. SCF Done: E(RHF) = -26.2752920662 A.U. after 10 cycles Convg = 0.3915D-09 -V/T = 1.9850 S**2 = 0.0000 Range of M.O.s used for correlation: 2 21 NBasis= 21 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 20 NOA= 3 NOB= 3 NVA= 17 NVB= 17 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1947649013D-02 E2= -0.5158398127D-02 alpha-beta T2 = 0.2623471485D-01 E2= -0.6854969195D-01 beta-beta T2 = 0.1947649013D-02 E2= -0.5158398127D-02 ANorm= 0.1014953207D+01 E2 = -0.7886648820D-01 EUMP2 = -0.26354158554420D+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= 458174. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.67D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.055532483 2 1 0.086040511 0.000000000 -0.018510828 3 1 -0.043020256 0.074513268 -0.018510828 4 1 -0.043020256 -0.074513268 -0.018510828 ------------------------------------------------------------------- Cartesian Forces: Max 0.086040511 RMS 0.046833675 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 B 1 0.000000( 1) 2 H 2 0.064856( 2) 1 -0.123666( 5) 3 H 2 0.064856( 3) 1 -0.123666( 6) 3 0.000000( 8) 0 4 H 2 0.064856( 4) 1 -0.123666( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.123666178 RMS 0.080621817 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (?A) (?A) Virtual (A1) (?B) (?B) (A1) (E) (E) (A1) (A1) (?B) (?B) (?A) (?A) (A1) (A1) (?A) (?A) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -7.59001 -0.74607 -0.46397 -0.46397 Alpha virt. eigenvalues -- 0.03078 0.31320 0.31320 0.38202 0.56651 Alpha virt. eigenvalues -- 0.56651 0.61943 0.85140 1.15572 1.15572 Alpha virt. eigenvalues -- 1.47528 1.47528 1.47995 1.59825 2.28071 Alpha virt. eigenvalues -- 2.28071 3.82427 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.738995 0.417575 0.417575 0.417575 2 H 0.417575 0.671470 -0.043143 -0.043143 3 H 0.417575 -0.043143 0.671470 -0.043143 4 H 0.417575 -0.043143 -0.043143 0.671470 Total atomic charges: 1 1 B 0.008279 2 H -0.002760 3 H -0.002760 4 H -0.002760 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 29.9837 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 1.4880 Tot= 1.4880 Quadrupole moment (Debye-Ang): XX= -9.4146 YY= -9.4146 ZZ= -5.7375 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.3224 ZZZ= 1.6652 XYY= 0.0000 XXY= 0.3224 XXZ= 0.0236 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0236 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -19.5134 YYYY= -19.5134 ZZZZ= -7.8087 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1706 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.5045 XXZZ= -4.4524 YYZZ= -4.4524 XXYZ= 0.1706 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.181996497994D+00 E-N=-7.706105227608D+01 KE= 2.667449305506D+01 Symmetry A' KE= 2.512864167712D+01 Symmetry A" KE= 1.545851377943D+00 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 -- first step. The second derivative matrix: R3 R3 1.01046 Eigenvalues --- 1.01046 RFO step: Lambda=-3.61700299D-02. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.07870 0.19457 0.00000 0.18590 0.18590 2.26460 Item Value Threshold Converged? Maximum Force 0.194568 0.000450 NO RMS Force 0.194568 0.000300 NO Maximum Displacement 0.185899 0.001800 NO RMS Displacement 0.185899 0.001200 NO Predicted change in Energy=-1.746003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 B 1 1.000000( 1) 3 2 H 2 1.198374( 2) 1 120.388( 5) 4 3 H 2 1.198374( 3) 1 120.388( 6) 3 120.000( 8) 0 5 4 H 2 1.198374( 4) 1 120.388( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 5 0.000000 0.000000 1.000000 3 1 1.033736 0.000000 1.606208 4 1 -0.516868 0.895242 1.606208 5 1 -0.516868 -0.895242 1.606208 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 B 1.000000 0.000000 3 H 1.910109 1.198374 0.000000 4 H 1.910109 1.198374 1.790484 0.000000 5 H 1.910109 1.198374 1.790484 1.790484 0.000000 Interatomic angles: X1-B2-H3=120.3884 X1-B2-H4=120.3884 H3-B2-H4= 96.6705 X1-B2-H5=120.3884 H3-B2-H5= 96.6705 H4-B2-H5= 96.6705 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 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 5 0.000000 0.000000 0.227328 2 1 0.000000 1.033736 -0.378880 3 1 0.895242 -0.516868 -0.378880 4 1 -0.895242 -0.516868 -0.378880 ---------------------------------------------------------- Rotational constants (GHZ): 203.1954655 203.1954655 156.4196555 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.440. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5103429635 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 9.971D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (?A) (?A) Virtual (A1) (?B) (?B) (A1) (E) (E) (A1) (A1) (?B) (?B) (?A) (?A) (A1) (A1) (?A) (?A) (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= 475516. SCF Done: E(RHF) = -26.2923214041 A.U. after 8 cycles Convg = 0.5858D-08 -V/T = 1.9983 S**2 = 0.0000 Range of M.O.s used for correlation: 2 21 NBasis= 21 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 20 NOA= 3 NOB= 3 NVA= 17 NVB= 17 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1970163055D-02 E2= -0.4945967864D-02 alpha-beta T2 = 0.2877479516D-01 E2= -0.7004226805D-01 beta-beta T2 = 0.1970163055D-02 E2= -0.4945967864D-02 ANorm= 0.1016225920D+01 E2 = -0.7993420378D-01 EUMP2 = -0.26372255607844D+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= 458174. 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. Inv2: IOpt= 1 Iter= 1 AM= 4.10D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.128496660 2 1 0.030555686 0.000000000 -0.042832220 3 1 -0.015277843 0.026462001 -0.042832220 4 1 -0.015277843 -0.026462001 -0.042832220 ------------------------------------------------------------------- Cartesian Forces: Max 0.128496660 RMS 0.045475395 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 B 1 0.000000( 1) 2 H 2 0.004691( 2) 1 -0.118675( 5) 3 H 2 0.004691( 3) 1 -0.118675( 6) 3 0.000000( 8) 0 4 H 2 0.004691( 4) 1 -0.118675( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.118675411 RMS 0.068570782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 1 2 Trust test= 1.04D+00 RLast= 1.86D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R3 R3 0.97094 Eigenvalues --- 0.97094 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.10308. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.26460 0.01407 0.01916 0.00000 0.01916 2.28376 Item Value Threshold Converged? Maximum Force 0.014072 0.000450 NO RMS Force 0.014072 0.000300 NO Maximum Displacement 0.019163 0.001800 NO RMS Displacement 0.019163 0.001200 NO Predicted change in Energy=-1.782714D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 B 1 1.000000( 1) 3 2 H 2 1.208514( 2) 1 120.388( 5) 4 3 H 2 1.208514( 3) 1 120.388( 6) 3 120.000( 8) 0 5 4 H 2 1.208514( 4) 1 120.388( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 5 0.000000 0.000000 1.000000 3 1 1.042484 0.000000 1.611338 4 1 -0.521242 0.902817 1.611338 5 1 -0.521242 -0.902817 1.611338 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 B 1.000000 0.000000 3 H 1.919162 1.208514 0.000000 4 H 1.919162 1.208514 1.805635 0.000000 5 H 1.919162 1.208514 1.805635 1.805635 0.000000 Interatomic angles: X1-B2-H3=120.3884 X1-B2-H4=120.3884 H3-B2-H4= 96.6705 X1-B2-H5=120.3884 H3-B2-H5= 96.6705 H4-B2-H5= 96.6705 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 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 5 0.000000 0.000000 0.229252 2 1 0.000000 1.042484 -0.382086 3 1 0.902817 -0.521242 -0.382086 4 1 -0.902817 -0.521242 -0.382086 ---------------------------------------------------------- Rotational constants (GHZ): 199.7997742 199.7997742 153.8056560 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.440. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4473242034 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.041D-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (?A) (?A) Virtual (A1) (?B) (?B) (A1) (E) (E) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (A1) (?A) (?A) (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= 475516. SCF Done: E(RHF) = -26.2923124172 A.U. after 8 cycles Convg = 0.5462D-09 -V/T = 1.9995 S**2 = 0.0000 Range of M.O.s used for correlation: 2 21 NBasis= 21 NAE= 4 NBE= 4 NFC= 1 NFV= 0 NROrb= 20 NOA= 3 NOB= 3 NVA= 17 NVB= 17 Fully direct method. JobTyp=1 Pass 1: I= 2 to 4. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1974341093D-02 E2= -0.4927988219D-02 alpha-beta T2 = 0.2907094234D-01 E2= -0.7021933157D-01 beta-beta T2 = 0.1974341093D-02 E2= -0.4927988219D-02 ANorm= 0.1016375730D+01 E2 = -0.8007530801D-01 EUMP2 = -0.26372387725241D+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= 458174. 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. Inv2: IOpt= 1 Iter= 1 AM= 2.74D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.133920840 2 1 0.026113639 0.000000000 -0.044640280 3 1 -0.013056820 0.022615075 -0.044640280 4 1 -0.013056820 -0.022615075 -0.044640280 ------------------------------------------------------------------- Cartesian Forces: Max 0.133920840 RMS 0.046510592 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ X 1 B 1 0.000000( 1) 2 H 2 -0.000056( 2) 1 -0.118110( 5) 3 H 2 -0.000056( 3) 1 -0.118110( 6) 3 0.000000( 8) 0 4 H 2 -0.000056( 4) 1 -0.118110( 7) 3 0.000000( 9) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.118109805 RMS 0.068190735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 3 Trust test= 7.41D-01 RLast= 1.92D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R3 R3 0.74306 Eigenvalues --- 0.74306 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.01201. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R3 2.28376 -0.00017 -0.00023 0.00000 -0.00023 2.28353 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000167 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.969263D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R3 1.2085 -DE/DX = -0.0002 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 X 2 1 B 1 1.000000( 1) 3 2 H 2 1.208514( 2) 1 120.388( 5) 4 3 H 2 1.208514( 3) 1 120.388( 6) 3 120.000( 8) 0 5 4 H 2 1.208514( 4) 1 120.388( 7) 3 -120.000( 9) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 -1 0.000000 0.000000 0.000000 2 5 0.000000 0.000000 1.000000 3 1 1.042484 0.000000 1.611338 4 1 -0.521242 0.902817 1.611338 5 1 -0.521242 -0.902817 1.611338 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 X 0.000000 2 B 1.000000 0.000000 3 H 1.919162 1.208514 0.000000 4 H 1.919162 1.208514 1.805635 0.000000 5 H 1.919162 1.208514 1.805635 1.805635 0.000000 Interatomic angles: X1-B2-H3=120.3884 X1-B2-H4=120.3884 H3-B2-H4= 96.6705 X1-B2-H5=120.3884 H3-B2-H5= 96.6705 H4-B2-H5= 96.6705 Stoichiometry BH3 Framework group C3V[C3(B),3SGV(H)] Deg. of freedom 2 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 5 0.000000 0.000000 0.229252 2 1 0.000000 1.042484 -0.382086 3 1 0.902817 -0.521242 -0.382086 4 1 -0.902817 -0.521242 -0.382086 ---------------------------------------------------------- Rotational constants (GHZ): 199.7997742 199.7997742 153.8056560 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.440. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 21 basis functions 40 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4473242034 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (?A) (?A) Virtual (A1) (?B) (?B) (A1) (E) (E) (A1) (A1) (?B) (?B) (A1) (?A) (?A) (A1) (?A) (?A) (A1) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -7.62735 -0.71338 -0.44944 -0.44944 Alpha virt. eigenvalues -- 0.02156 0.28931 0.28931 0.34814 0.57827 Alpha virt. eigenvalues -- 0.57827 0.62141 0.88293 1.09769 1.09769 Alpha virt. eigenvalues -- 1.32894 1.48304 1.48304 1.53238 2.10737 Alpha virt. eigenvalues -- 2.10737 3.78455 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.773729 0.403502 0.403502 0.403502 2 H 0.403502 0.681921 -0.040084 -0.040084 3 H 0.403502 -0.040084 0.681921 -0.040084 4 H 0.403502 -0.040084 -0.040084 0.681921 Total atomic charges: 1 1 B 0.015765 2 H -0.005255 3 H -0.005255 4 H -0.005255 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 33.3418 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= 1.4960 Tot= 1.4960 Quadrupole moment (Debye-Ang): XX= -9.8872 YY= -9.8872 ZZ= -6.0459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= -0.3053 ZZZ= 1.8877 XYY= 0.0000 XXY= 0.3053 XXZ= -0.0410 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0410 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -22.7727 YYYY= -22.7727 ZZZZ= -9.1390 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2471 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5909 XXZZ= -5.1884 YYZZ= -5.1884 XXYZ= 0.2471 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.447324203409D+00 E-N=-7.530528338763D+01 KE= 2.630521957599D+01 Symmetry A' KE= 2.488265100486D+01 Symmetry A" KE= 1.422568571134D+00 1|1|GINC-UNK|POpt|RMP2-FC|6-31G(d)|B1H3|PCUSER|14-Jan-1996|1||#RHF/6-3 1G* OPT=Z-MATRIX MP2||BH3||0,1|X|B,1,1.|H,2,R3,1,120.3884|H,2,R3,1,120 .3884,3,120.,0|H,2,R3,1,120.3884,3,-120.,0||R3=1.20851408||Version=486 -Windows-G94RevB.2|HF=-26.2923124|MP2=-26.3723877|RMSD=5.462e-010|RMSF =4.651e-002|Dipole=0.,0.,-0.5046237|PG=C03V [C3(B1),3SGV(H1)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITES Job cpu time: 0 days 1 hours 28 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94