Entering Link 1 = D:\G94W\l1.exe PID= 204. 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. --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 94, Revision E.1, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1995. ********************************************* Gaussian 94: x86-Win32-G94RevD.5 23-Nov-1996 24-Dec-1997 ********************************************* %chk=FOUR ---------------------------- #RHF/6-311+G(2d,p) OPT B3LYP ---------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5/2; 3/5=4,6=6,7=112,11=2,25=1,30=1/1,2,3; 4/7=1/1; 5/5=2,38=4,42=-5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1/3(1); 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4,42=-5/2; 7//1,2,3,16; 1/14=-1/3(-5); 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; --- BH3 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 R2 H 1 R3 2 A3 H 1 R4 2 A4 3 D4 0 Variables: R2 1.18998 R3 1.18998 R4 1.18998 A3 119.99989 A4 119.99989 D4 179.78842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.19 estimate D2E/DX2 ! ! R2 R(3,1) 1.19 estimate D2E/DX2 ! ! R3 R(4,1) 1.19 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9999 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.9999 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9999 estimate D2E/DX2 ! ! D1 D(2,4,1,3) 179.7884 estimate D2E/DX2 ! ----------------------------------------------------------------------------- Trust Radius=3.00E-01 FncErr=1.00E-07 GrdErr=1.00E-06 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 .000000 .000000 .000000 2 1 .000000 .000000 1.189984 3 1 1.030558 .000000 -.594990 4 1 -1.030550 -.003806 -.594990 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.189984 .000000 3 H 1.189984 2.061112 .000000 4 H 1.189984 2.061112 2.061112 .000000 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 .000000 .000000 .000476 2 1 .000000 1.189983 -.000793 3 1 -1.030556 -.594992 -.000793 4 1 1.030556 -.594992 -.000793 ---------------------------------------------------------- Rotational constants (GHZ): 236.0795390 236.0795390 118.0399800 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.294. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions 64 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4406221937 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.075E-02 Projected INDO Guess. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (?A) (?A) (?A) (?A) (?A) (E) (?A) (?A) (?A) (E) (?A) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1722685. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.6223417420 A.U. after 9 cycles Convg = .2555E-08 -V/T = 2.0072 S**2 = .0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.76361 -.51896 -.35834 -.35834 Alpha virt. eigenvalues -- -.08245 .01685 .04088 .04088 .06329 Alpha virt. eigenvalues -- .13057 .13057 .14282 .31578 .31578 Alpha virt. eigenvalues -- .35780 .37897 .37897 .39245 .45907 Alpha virt. eigenvalues -- .45907 .53557 .62449 .73430 .73430 Alpha virt. eigenvalues -- 1.34821 1.54735 1.59565 1.59565 1.68472 Alpha virt. eigenvalues -- 1.68472 1.84229 1.86339 1.91207 1.91207 Alpha virt. eigenvalues -- 2.03547 2.03547 2.16799 2.16799 2.55484 Alpha virt. eigenvalues -- 2.60770 2.60770 2.91298 3.11894 3.11894 Alpha virt. eigenvalues -- 14.41610 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.685108 .413227 .413227 .413227 2 H .413227 .668009 -.028083 -.028083 3 H .413227 -.028083 .668009 -.028083 4 H .413227 -.028083 -.028083 .668009 Total atomic charges: 1 1 B .075211 2 H -.025070 3 H -.025070 4 H -.025070 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B .000000 2 H .000000 3 H .000000 4 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 34.5213 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= .0027 Tot= .0027 Quadrupole moment (Debye-Ang): XX= -9.4220 YY= -9.4220 ZZ= -7.1836 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0812 ZZZ= .0037 XYY= .0000 XXY= -.0812 XXZ= -.0010 XZZ= .0000 YZZ= .0000 YYZ= -.0010 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.0813 YYYY= -25.0813 ZZZZ= -7.6090 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= -.0012 ZZZX= .0000 ZZZY= .0000 XXYY= -8.3604 XXZZ= -5.6777 YYZZ= -5.6777 XXYZ= .0012 YYXZ= .0000 ZZXY= .0000 N-N= 7.440622193731E+00 E-N=-7.555145645845E+01 KE= 2.643077369285E+01 Symmetry A' KE= 2.495725569410E+01 Symmetry A" KE= 1.473517998749E+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000536 -.000290507 .000000310 2 1 -.000000178 .000096275 -.000525811 3 1 -.000455455 .000096275 .000262751 4 1 .000455096 .000097956 .000262751 ------------------------------------------------------------------- Cartesian Forces: Max .000525811 RMS .000280124 Internal Forces: Max .000525811 RMS .000351443 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 .25411 R2 .00000 .25411 R3 .00000 .00000 .25411 A1 .00000 .00000 .00000 .16000 A2 .00000 .00000 .00000 .00000 .16000 A3 .00000 .00000 .00000 .00000 .00000 D1 .00000 .00000 .00000 .00000 .00000 A3 D1 A3 .16000 D1 .00000 .00230 Eigenvalues --- .00230 .16000 .16000 .25411 .25411 Eigenvalues --- .254111000.00000 RFO step: Lambda=-1.84223435E-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= .01723127 RMS(Int)= .00073717 Iteration 2 RMS(Cart)= .00040131 RMS(Int)= .00061855 Iteration 3 RMS(Cart)= .00000469 RMS(Int)= .00061816 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24874 -.00053 .00000 -.00207 -.00207 2.24667 R2 2.24874 -.00053 .00000 -.00207 -.00207 2.24667 R3 2.24874 -.00053 .00000 -.00207 -.00207 2.24667 A1 2.09439 .00000 .00000 .00008 -.00086 2.09354 A2 2.09439 .00000 .00000 .00009 -.00086 2.09354 A3 2.09439 .00000 .00000 .00009 -.00086 2.09354 D1 3.13790 .00019 .00000 .08085 .08086 3.21876 Item Value Threshold Converged? Maximum Force .000526 .000450 NO RMS Force .000351 .000300 NO Maximum Displacement .039350 .001800 NO RMS Displacement .017260 .001200 NO Predicted change in Energy=-9.327886E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000038 -.020347 .000022 2 1 -.000014 .007415 1.188586 3 1 1.029340 .007415 -.594303 4 1 -1.029361 .003614 -.594303 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.188889 .000000 3 H 1.188889 2.058704 .000000 4 H 1.188889 2.058704 2.058704 .000000 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 .000000 .000000 .009936 2 1 .000000 1.188593 -.016560 3 1 1.029352 -.594297 -.016560 4 1 -1.029352 -.594297 -.016560 ---------------------------------------------------------- Rotational constants (GHZ): 236.4480511 236.4480511 118.3162041 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.294. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions 64 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4476681487 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.069E-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (?A) (?A) (?A) Virtual (A1) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1722685. Integral accuracy reduced to 1.0E-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.6221923309 A.U. after 10 cycles Convg = .2162E-08 -V/T = 2.0071 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -.000011164 .006046142 -.000006445 2 1 .000003721 -.002015327 .000052769 3 1 .000047560 -.002015327 -.000023162 4 1 -.000040118 -.002015489 -.000023162 ------------------------------------------------------------------- Cartesian Forces: Max .006046142 RMS .002015544 Internal Forces: Max .003923464 RMS .001485024 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 2 1 Trust test=-1.60E+01 RLast= 8.09E-02 DXMaxT set to 1.50E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .24012 R2 -.01399 .24012 R3 -.01399 -.01399 .24012 A1 -.00392 -.00392 -.00392 .15899 A2 -.00364 -.00364 -.00364 -.00102 .15905 A3 -.00364 -.00364 -.00364 -.00102 -.00095 D1 -.00126 -.00126 -.00126 .00172 -.00041 A3 D1 A3 .15905 D1 -.00041 .05076 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -.94504. Iteration 1 RMS(Cart)= .01634194 RMS(Int)= .00036009 Iteration 2 RMS(Cart)= .00035788 RMS(Int)= .00003264 Iteration 3 RMS(Cart)= .00000401 RMS(Int)= .00003213 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24667 .00001 .00196 .00000 .00196 2.24863 R2 2.24667 .00001 .00196 .00000 .00196 2.24863 R3 2.24667 .00001 .00196 .00000 .00196 2.24863 A1 2.09354 -.00003 .00081 .00000 .00086 2.09440 A2 2.09354 .00015 .00081 .00000 .00086 2.09440 A3 2.09354 .00015 .00081 .00000 .00086 2.09440 D1 3.21876 -.00392 -.07641 .00000 -.07641 3.14235 Item Value Threshold Converged? Maximum Force .003923 .000450 NO RMS Force .001485 .000300 NO Maximum Displacement .037185 .001800 NO RMS Displacement .016312 .001200 NO Predicted change in Energy=-5.923211E-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 -.000018 .009741 -.000010 2 1 -.000021 .011269 1.189912 3 1 1.030485 .011269 -.594972 4 1 -1.030520 .007464 -.594972 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.189924 .000000 3 H 1.189924 2.061008 .000000 4 H 1.189924 2.061008 2.061008 .000000 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 .000000 .000000 .000097 2 1 .000000 1.189924 -.000162 3 1 1.030504 -.594962 -.000162 4 1 -1.030504 -.594962 -.000162 ---------------------------------------------------------- Rotational constants (GHZ): 236.1036242 236.1036242 118.0518209 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.294. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions 64 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4409990100 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.075E-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1722685. Integral accuracy reduced to 1.0E-05 until final iterations. Initial convergence to 1.0E-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.6223422487 A.U. after 8 cycles Convg = .4088E-09 -V/T = 2.0072 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -.000000110 .000059333 -.000000063 2 1 .000000037 -.000020308 -.000497385 3 1 -.000430729 -.000020308 .000248724 4 1 .000430801 -.000018717 .000248724 ------------------------------------------------------------------- Cartesian Forces: Max .000497385 RMS .000249488 Internal Forces: Max .000497410 RMS .000325953 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 1 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 .24004 R2 -.01407 .24004 R3 -.01407 -.01407 .24004 A1 -.00364 -.00364 -.00364 .15890 A2 -.00366 -.00366 -.00366 -.00102 .15905 A3 -.00366 -.00366 -.00366 -.00102 -.00095 D1 -.00095 -.00095 -.00095 -.00036 -.00028 A3 D1 A3 .15905 D1 -.00028 .05070 Eigenvalues --- .05068 .16000 .16000 .21193 .25411 Eigenvalues --- .254111000.00000 RFO step: Lambda=-3.54257382E-06. Quartic linear search produced a step of -.00022. Iteration 1 RMS(Cart)= .00155066 RMS(Int)= .00000036 Iteration 2 RMS(Cart)= .00000020 RMS(Int)= .00000007 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24863 -.00050 .00000 -.00235 -.00235 2.24628 R2 2.24863 -.00050 .00000 -.00235 -.00235 2.24628 R3 2.24863 -.00050 .00000 -.00235 -.00235 2.24628 A1 2.09440 .00000 .00000 .00000 .00000 2.09440 A2 2.09440 .00000 .00000 .00000 .00000 2.09440 A3 2.09440 .00000 .00000 .00000 .00000 2.09440 D1 3.14235 -.00004 .00000 -.00089 -.00089 3.14146 Item Value Threshold Converged? Maximum Force .000497 .000450 NO RMS Force .000326 .000300 NO Maximum Displacement .002351 .001800 NO RMS Displacement .001551 .001200 NO Predicted change in Energy=-1.771180E-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000131 .000000 2 1 -.000002 .001353 1.188679 3 1 1.029426 .001353 -.594339 4 1 -1.029424 -.002449 -.594339 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.188679 .000000 3 H 1.188679 2.058853 .000000 4 H 1.188679 2.058853 2.058853 .000000 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 .000000 .000000 .000017 2 1 .000000 1.188679 -.000028 3 1 -1.029427 -.594340 -.000028 4 1 1.029427 -.594340 -.000028 ---------------------------------------------------------- Rotational constants (GHZ): 236.5981473 236.5981473 118.2990739 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.294. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions 64 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4487874691 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 1.070E-02 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (?A) (?A) (?A) Virtual (A1) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (A1) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A1) (?B) (?B) (?A) (?A) (?A) (A1) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Requested convergence on RMS density matrix=1.00E-08 within 64 cycles. Requested convergence on MAX density matrix=1.00E-06. Keep R1 and R2 integrals in memory in canonical form, NReq= 1722685. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00E-04 Density has only Abelian symmetry. SCF Done: E(RB+HF-LYP) = -26.6223434666 A.U. after 9 cycles Convg = .6499E-08 -V/T = 2.0071 S**2 = .0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 .000000019 -.000010390 .000000012 2 1 -.000000007 .000003560 .000090796 3 1 .000078628 .000003560 -.000045404 4 1 -.000078640 .000003270 -.000045404 ------------------------------------------------------------------- Cartesian Forces: Max .000090796 RMS .000045532 Internal Forces: Max .000090799 RMS .000059497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using information from points 2 1 3 4 Trust test= 6.88E-01 RLast= 4.17E-03 DXMaxT set to 1.50E-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 .25279 R2 -.00133 .25279 R3 -.00133 -.00133 .25279 A1 -.00009 -.00009 -.00009 .15854 A2 .00014 .00014 .00014 -.00133 .15887 A3 .00014 .00014 .00014 -.00133 -.00113 D1 .00011 .00011 .00011 .00073 -.00112 A3 D1 A3 .15887 D1 -.00112 .04990 Eigenvalues --- .04988 .16000 .16007 .25014 .25411 Eigenvalues --- .254111000.00000 RFO step: Lambda= 0.00000000E+00. Quartic linear search produced a step of -.20658. Iteration 1 RMS(Cart)= .00032403 RMS(Int)= .00000003 Iteration 2 RMS(Cart)= .00000002 RMS(Int)= .00000000 TrRot= .000000 .000000 .000000 .000000 .000000 .000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24628 .00009 .00049 .00000 .00048 2.24676 R2 2.24628 .00009 .00049 .00000 .00048 2.24676 R3 2.24628 .00009 .00049 .00000 .00048 2.24676 A1 2.09440 .00000 .00000 .00000 .00000 2.09440 A2 2.09440 .00000 .00000 .00000 .00000 2.09440 A3 2.09440 .00000 .00000 .00000 .00000 2.09440 D1 3.14146 .00001 .00018 .00017 .00036 3.14182 Item Value Threshold Converged? Maximum Force .000091 .000450 YES RMS Force .000059 .000300 YES Maximum Displacement .000481 .001800 YES RMS Displacement .000324 .001200 YES Predicted change in Energy=-9.001658E-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ------------------------ ------------------------- ! Name Definition Value Derivative Info. ! ----------------------------------------------------------------------------- ! R1 R(2,1) 1.1887 -DE/DX = 0.0001 ! ! R2 R(3,1) 1.1887 -DE/DX = 0.0001 ! ! R3 R(4,1) 1.1887 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 120. -DE/DX = 0. ! ! A2 A(2,1,4) 120. -DE/DX = 0. ! ! A3 A(3,1,4) 120. -DE/DX = 0. ! ! D1 D(2,4,1,3) 179.9924 -DE/DX = 0. ! ----------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 5 .000000 .000017 .000000 2 1 -.000002 .001239 1.188679 3 1 1.029426 .001239 -.594339 4 1 -1.029424 -.002563 -.594339 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B .000000 2 H 1.188679 .000000 3 H 1.188679 2.058853 .000000 4 H 1.188679 2.058853 2.058853 .000000 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 .000000 .000000 .000017 2 1 .000000 1.188679 -.000028 3 1 -1.029427 -.594340 -.000028 4 1 1.029427 -.594340 -.000028 ---------------------------------------------------------- Rotational constants (GHZ): 236.5981473 236.5981473 118.2990739 Isotopes: B-11,H-1,H-1,H-1 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 30 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. Crude estimate of integral set expansion from redundant integrals=1.294. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions 64 primitive gaussians 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4487874691 Hartrees. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital Symmetries: Occupied (A1) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.76317 -.51917 -.35847 -.35847 Alpha virt. eigenvalues -- -.08240 .01687 .04089 .04089 .06331 Alpha virt. eigenvalues -- .13078 .13078 .14318 .31571 .31571 Alpha virt. eigenvalues -- .35774 .37901 .37901 .39252 .45937 Alpha virt. eigenvalues -- .45937 .53601 .62505 .73477 .73477 Alpha virt. eigenvalues -- 1.34865 1.54823 1.59564 1.59564 1.68420 Alpha virt. eigenvalues -- 1.68420 1.84296 1.86359 1.91298 1.91298 Alpha virt. eigenvalues -- 2.03694 2.03694 2.16890 2.16890 2.55641 Alpha virt. eigenvalues -- 2.60843 2.60843 2.91459 3.12050 3.12050 Alpha virt. eigenvalues -- 14.41796 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.684088 .413413 .413413 .413413 2 H .413413 .668057 -.028123 -.028123 3 H .413413 -.028123 .668057 -.028123 4 H .413413 -.028123 -.028123 .668057 Total atomic charges: 1 1 B .075671 2 H -.025224 3 H -.025224 4 H -.025224 Sum of Mulliken charges= .00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 B .000000 2 H .000000 3 H .000000 4 H .000000 Sum of Mulliken charges= .00000 Electronic spatial extent (au): = 34.4777 Charge= .0000 electrons Dipole moment (Debye): X= .0000 Y= .0000 Z= .0001 Tot= .0001 Quadrupole moment (Debye-Ang): XX= -9.4176 YY= -9.4176 ZZ= -7.1785 XY= .0000 XZ= .0000 YZ= .0000 Octapole moment (Debye-Ang**2): XXX= .0000 YYY= .0795 ZZZ= .0001 XYY= .0000 XXY= -.0795 XXZ= .0000 XZZ= .0000 YZZ= .0000 YYZ= .0000 XYZ= .0000 Hexadecapole moment (Debye-Ang**3): XXXX= -25.0364 YYYY= -25.0364 ZZZZ= -7.5988 XXXY= .0000 XXXZ= .0000 YYYX= .0000 YYYZ= .0000 ZZZX= .0000 ZZZY= .0000 XXYY= -8.3455 XXZZ= -5.6672 YYZZ= -5.6672 XXYZ= .0000 YYXZ= .0000 ZZXY= .0000 N-N= 7.448787469078E+00 E-N=-7.557111299580E+01 KE= 2.643482880238E+01 Symmetry A' KE= 2.495982923591E+01 Symmetry A" KE= 1.474999566480E+00 Final structure in terms of initial Z-matrix: B H,1,R2 H,1,R3,2,A3 H,1,R4,2,A4,3,D4,0 Variables: R2=1.18867945 R3=1.18867945 R4=1.18867945 A3=119.99999985 A4=119.99999985 D4=179.99239417 1|1|GINC-UNK|FOpt|RB3LYP|6-311+G(2d,p)|B1H3|PCUSER|24-Dec-1997|0||#RHF /6-311+G(2D,P) OPT B3LYP||BH3||0,1|B,-0.0000000315,0.0000170816,-0.000 0000182|H,-0.0000022872,0.0012386965,1.1886788074|H,1.0294260705,0.001 2386965,-0.5943393582|H,-1.0294236256,-0.0025628009,-0.5943393582||Ver sion=x86-Win32-G94RevD.5|State=1-A1|HF=-26.6223435|RMSD=6.499e-009|RMS F=4.553e-005|Dipole=0.,0.0000388,0.|PG=C03V [C3(B1),3SGV(H1)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 5 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 94