Entering Link 1 = L1.EXE PID= 2478. 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 06-Dec-1995 *********************************************** %chk=631SM Default route: MaxDisk=209715200 -------------------- # HF/6-31G* FOPT MP2 -------------------- 1/18=20,38=1/1,3; 2/9=110,12=2,14=103,17=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=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 6/7=2,8=2,9=2,10=2/1; 1//3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1/1,2,3; 4/5=5,16=2/1; 5/5=2,38=4/2; 8/6=4,10=1,23=2,27=209715200/1; 9/15=2,16=-3,27=209715200/6; 10/5=1/2; 7/12=2/1,2,3,16; 1//3(-8); 2/9=110/2; 3/5=1,6=6,7=1,11=9,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2/1; 99//99; ---- HBNH ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B N 1 R2 H 2 R3 1 A3 H 1 R4 2 A4 3 0. 0 Variables: R2 1.23955 R3 0.99636 A3 180. R4 1. A4 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2395 estimate D2E/DX2 ! ! R2 R(3,2) 0.9964 estimate D2E/DX2 ! ! R3 R(4,1) 1. estimate D2E/DX2 ! ! A1 L(1,2,3) 180. estimate D2E/DX2 ! ! A2 L(1,2,3) 180. estimate D2E/DX2 ! ! A3 L(2,1,4) 180. estimate D2E/DX2 ! ! A4 L(2,1,4) 180. 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 Input 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 4 1 0.000000 0.000000 -1.000000 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 N 1.239545 0.000000 3 H 2.235904 0.996359 0.000000 4 H 1.000000 2.239545 3.235904 0.000000 Stoichiometry BH2N Framework group C*V[C*(HBNH)] Deg. of freedom 3 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 -0.708051 2 7 0.000000 0.000000 0.531494 3 1 0.000000 0.000000 1.527853 4 1 0.000000 0.000000 -1.708051 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 34.2459286 34.2459286 Isotopes: B-11,N-14,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 20 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 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions 64 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 24.3065083268 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 4.988D-03 Projected INDO Guess. Initial guess orbital symmetries: Occupied (SG) (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) (?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= 625904. SCF Done: E(RHF) = -80.2708713277 A.U. after 10 cycles Convg = 0.9273D-08 -V/T = 1.9994 S**2 = 0.0000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1086225308D-01 E2= -0.2967419817D-01 alpha-beta T2 = 0.6567352870D-01 E2= -0.1816010281D+00 beta-beta T2 = 0.1086225308D-01 E2= -0.2967419817D-01 ANorm= 0.1042783791D+01 E2 = -0.2409494245D+00 EUMP2 = -0.80511820752211D+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= 608764. 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= 3.04D-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 5 0.000000000 0.000000000 0.136739595 2 7 0.000000000 0.000000000 0.011552682 3 1 0.000000000 0.000000000 0.000309377 4 1 0.000000000 0.000000000 -0.148601655 ------------------------------------------------------------------- Cartesian Forces: Max 0.148601655 RMS 0.058390730 Internal Forces: Max 0.148601655 RMS 0.056344927 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.53308 -7.59039 -1.09818 -0.72781 -0.65295 Alpha occ. eigenvalues -- -0.41490 -0.41490 Alpha virt. eigenvalues -- 0.19964 0.19964 0.25775 0.31442 0.47029 Alpha virt. eigenvalues -- 0.51671 0.64468 0.64468 0.91356 1.04489 Alpha virt. eigenvalues -- 1.04489 1.11074 1.39984 1.49707 1.49707 Alpha virt. eigenvalues -- 1.56127 1.56127 1.77399 1.78720 2.15308 Alpha virt. eigenvalues -- 2.15308 2.61922 2.61922 2.88783 3.60370 Alpha virt. eigenvalues -- 4.00453 4.52122 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.565238 0.811225 -0.057122 0.439266 2 N 0.811225 6.501810 0.335044 -0.001394 3 H -0.057122 0.335044 0.347661 -0.000055 4 H 0.439266 -0.001394 -0.000055 0.531362 Total atomic charges: 1 1 B 0.241392 2 N -0.646686 3 H 0.374472 4 H 0.030821 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.272213 2 N -0.272213 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 59.0061 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -0.2476 Tot= 0.2476 Quadrupole moment (Debye-Ang): XX= -12.5388 YY= -12.5388 ZZ= -7.5246 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.2099 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2181 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2181 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -12.5643 YYYY= -12.5643 ZZZZ= -43.9353 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1881 XXZZ= -11.2788 YYZZ= -11.2788 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.430650832679D+01 E-N=-2.366130593012D+02 KE= 8.032268216952D+01 Symmetry A1 KE= 7.506449408303D+01 Symmetry A2 KE= 1.720852835941D-30 Symmetry B1 KE= 2.629094043244D+00 Symmetry B2 KE= 2.629094043244D+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: R1 R2 R3 A1 A2 R1 0.87222 R2 0.00000 0.48334 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.47688 Eigenvalues --- 0.48334 0.87222 RFO step: Lambda=-4.26577403D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09660394 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34240 0.01186 0.00000 0.01297 0.01297 2.35537 R2 1.88285 0.00031 0.00000 0.00059 0.00059 1.88343 R3 1.88973 0.14860 0.00000 0.28602 0.28602 2.17575 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.148602 0.000450 NO RMS Force 0.056345 0.000300 NO Maximum Displacement 0.221148 0.001800 NO RMS Displacement 0.096604 0.001200 NO Predicted change in Energy=-1.958036D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 -0.673720 2 7 0.000000 0.000000 0.572686 3 1 0.000000 0.000000 1.569356 4 1 0.000000 0.000000 -1.825078 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 N 1.246406 0.000000 3 H 2.243077 0.996671 0.000000 4 H 1.151358 2.397764 3.394435 0.000000 Stoichiometry BH2N Framework group C*V[C*(HBNH)] Deg. of freedom 3 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 -0.701183 2 7 0.000000 0.000000 0.545223 3 1 0.000000 0.000000 1.541894 4 1 0.000000 0.000000 -1.852541 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 32.7648506 32.7648506 Isotopes: B-11,N-14,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 20 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 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions 64 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7547037014 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.712D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (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= 625904. SCF Done: E(RHF) = -80.2905061291 A.U. after 9 cycles Convg = 0.6224D-08 -V/T = 2.0028 S**2 = 0.0000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1095935629D-01 E2= -0.2970908948D-01 alpha-beta T2 = 0.6706767209D-01 E2= -0.1825886555D+00 beta-beta T2 = 0.1095935629D-01 E2= -0.2970908948D-01 ANorm= 0.1043545104D+01 E2 = -0.2420068345D+00 EUMP2 = -0.80532512963566D+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= 608764. 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= 4.21D-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 5 0.000000000 0.000000000 0.010406543 2 7 0.000000000 0.000000000 0.001168768 3 1 0.000000000 0.000000000 0.000146151 4 1 0.000000000 0.000000000 -0.011721462 ------------------------------------------------------------------- Cartesian Forces: Max 0.011721462 RMS 0.004537585 Internal Forces: Max 0.011721462 RMS 0.004458428 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= 1.06D+00 RLast= 2.86D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.87179 R2 -0.00004 0.48334 R3 -0.00264 -0.00042 0.47868 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.47863 Eigenvalues --- 0.48338 0.87181 RFO step: Lambda=-8.09703334D-08. Quartic linear search produced a step of 0.13665. Iteration 1 RMS(Cart)= 0.01327974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35537 0.00131 0.00177 0.00022 0.00199 2.35736 R2 1.88343 0.00015 0.00008 0.00029 0.00037 1.88380 R3 2.17575 0.01172 0.03909 -0.00002 0.03907 2.21482 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011721 0.000450 NO RMS Force 0.004458 0.000300 NO Maximum Displacement 0.030388 0.001800 NO RMS Displacement 0.013280 0.001200 NO Predicted change in Energy=-3.668733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 -0.696589 2 7 0.000000 0.000000 0.550870 3 1 0.000000 0.000000 1.547734 4 1 0.000000 0.000000 -1.868622 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 N 1.247459 0.000000 3 H 2.244323 0.996864 0.000000 4 H 1.172032 2.419491 3.416356 0.000000 Stoichiometry BH2N Framework group C*V[C*(HBNH)] Deg. of freedom 3 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 -0.700322 2 7 0.000000 0.000000 0.547137 3 1 0.000000 0.000000 1.544002 4 1 0.000000 0.000000 -1.872354 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 32.5591361 32.5591361 Isotopes: B-11,N-14,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 20 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 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions 64 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6853744969 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 5.803D-03 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (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= 625904. SCF Done: E(RHF) = -80.2905260397 A.U. after 8 cycles Convg = 0.3751D-08 -V/T = 2.0031 S**2 = 0.0000 Range of M.O.s used for correlation: 3 34 NBasis= 34 NAE= 7 NBE= 7 NFC= 2 NFV= 0 NROrb= 32 NOA= 5 NOB= 5 NVA= 27 NVB= 27 Fully direct method. JobTyp=1 Pass 1: I= 3 to 7. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1097642403D-01 E2= -0.2971926759D-01 alpha-beta T2 = 0.6730303614D-01 E2= -0.1827663885D+00 beta-beta T2 = 0.1097642403D-01 E2= -0.2971926759D-01 ANorm= 0.1043674223D+01 E2 = -0.2422049237D+00 EUMP2 = -0.80532730963411D+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= 608764. 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= 3.04D-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 5 0.000000000 0.000000000 -0.000042099 2 7 0.000000000 0.000000000 -0.000343017 3 1 0.000000000 0.000000000 -0.000022563 4 1 0.000000000 0.000000000 0.000407679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407679 RMS 0.000154419 Internal Forces: Max 0.000407679 RMS 0.000207144 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 1 2 3 Trust test= 5.94D-01 RLast= 3.91D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.87405 R2 0.00019 0.48336 R3 -0.00150 -0.00022 0.31053 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.31053 Eigenvalues --- 0.48336 0.87405 RFO step: Lambda=-1.07770588D-07. Quartic linear search produced a step of -0.03666. Iteration 1 RMS(Cart)= 0.00056722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.35736 -0.00037 -0.00007 -0.00035 -0.00042 2.35693 R2 1.88380 -0.00002 -0.00001 -0.00003 -0.00005 1.88375 R3 2.21482 -0.00041 -0.00143 0.00005 -0.00138 2.21344 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000207 0.000300 YES Maximum Displacement 0.001261 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-3.746922D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.2475 -DE/DX = -0.0004 ! ! R2 R(3,2) 0.9969 -DE/DX = 0. ! ! R3 R(4,1) 1.172 -DE/DX = -0.0004 ! ! A1 L(1,2,3) 180. -DE/DX = 0. ! ! A2 L(1,2,3) 180. -DE/DX = 0. ! ! A3 L(2,1,4) 180. -DE/DX = 0. ! ! A4 L(2,1,4) 180. -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 0.000000 0.000000 -0.700322 2 7 0.000000 0.000000 0.547137 3 1 0.000000 0.000000 1.544002 4 1 0.000000 0.000000 -1.872354 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 N 1.247459 0.000000 3 H 2.244323 0.996864 0.000000 4 H 1.172032 2.419491 3.416356 0.000000 Stoichiometry BH2N Framework group C*V[C*(HBNH)] Deg. of freedom 3 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 -0.700322 2 7 0.000000 0.000000 0.547137 3 1 0.000000 0.000000 1.544002 4 1 0.000000 0.000000 -1.872354 ---------------------------------------------------------- Rotational constants (GHZ): 0.0000000 32.5591361 32.5591361 Isotopes: B-11,N-14,H-1,H-1 Standard basis: 6-31G(d) (6D, 7F) There are 20 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 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions 64 primitive gaussians 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6853744969 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (SG) (SG) (SG) (SG) (SG) (PI) (PI) Virtual (PI) (PI) (SG) (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -15.53566 -7.60892 -1.09879 -0.72552 -0.60773 Alpha occ. eigenvalues -- -0.41523 -0.41523 Alpha virt. eigenvalues -- 0.19712 0.19712 0.24349 0.29245 0.43886 Alpha virt. eigenvalues -- 0.57756 0.64194 0.64194 0.89440 1.04371 Alpha virt. eigenvalues -- 1.04371 1.07393 1.34169 1.49436 1.49436 Alpha virt. eigenvalues -- 1.56498 1.56498 1.59938 1.78366 2.14904 Alpha virt. eigenvalues -- 2.14904 2.61539 2.61539 2.68127 3.52423 Alpha virt. eigenvalues -- 3.89009 4.50754 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.572407 0.806053 -0.051703 0.420461 2 N 0.806053 6.523671 0.331156 -0.008517 3 H -0.051703 0.331156 0.342947 0.000239 4 H 0.420461 -0.008517 0.000239 0.565597 Total atomic charges: 1 1 B 0.252782 2 N -0.652363 3 H 0.377362 4 H 0.022220 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.275001 2 N -0.275001 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 61.9676 Charge= 0.0000 electrons Dipole moment (Debye): X= 0.0000 Y= 0.0000 Z= -0.2249 Tot= 0.2249 Quadrupole moment (Debye-Ang): XX= -12.7913 YY= -12.7913 ZZ= -7.6331 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.9153 XYY= 0.0000 XXY= 0.0000 XXZ= 0.6007 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.6007 XYZ= 0.0000 Hexadecapole moment (Debye-Ang**3): XXXX= -13.0133 YYYY= -13.0133 ZZZZ= -48.3218 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3378 XXZZ= -12.6172 YYZZ= -12.6172 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.368537449694D+01 E-N=-2.351767082748D+02 KE= 8.003907336855D+01 Symmetry A1 KE= 7.478352614711D+01 Symmetry A2 KE= 4.805326535527D-31 Symmetry B1 KE= 2.627773610719D+00 Symmetry B2 KE= 2.627773610719D+00 1|1|GINC-UNK|FOpt|RMP2-FC|6-31G(d)|B1H2N1|PCUSER|06-Dec-1995|0||# HF/6 -31G* FOPT MP2||HBNH||0,1|B,0.,0.,-0.7003217631|N,0.,0.,0.5471373047|H ,0.,0.,1.5440017074|H,0.,0.,-1.8723540249||Version=486-Windows-G94RevB .2|State=1-SG|HF=-80.290526|MP2=-80.532731|RMSD=3.751e-009|RMSF=1.544e -004|Dipole=0.,0.,0.169794|PG=C*V [C*(H1B1N1H1)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 16 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94