Entering Link 1 = C:\G03W\l1.exe PID= 4820. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), 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 contains proprietary and confidential information, including trade secrets, belonging to 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 FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 06-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod2\bh3freq2.chk ---------------------------------------- # opt freq b3lyp/3-21g geom=connectivity ---------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.22951 -0.70492 0. H 1.40951 -0.70492 0. H -0.36049 0.31699 0. H -0.36049 -1.72683 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.18 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 L(2,1,3,4,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.229508 -0.704918 0.000000 2 1 0 1.409508 -0.704918 0.000000 3 1 0 -0.360492 0.316992 0.000000 4 1 0 -0.360492 -1.726828 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 2.043820 0.000000 4 H 1.180000 2.043820 2.043820 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.180000 0.000000 3 1 0 -1.021910 -0.590000 0.000000 4 1 0 1.021910 -0.590000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 240.0914961 240.0914961 120.0457480 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.5035762006 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4619750022 A.U. after 8 cycles Convg = 0.9887D-08 -V/T = 2.0113 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.72622 -0.51987 -0.35825 -0.35825 Alpha virt. eigenvalues -- -0.07397 0.19190 0.19190 0.19929 0.40173 Alpha virt. eigenvalues -- 0.40173 0.46484 0.60147 1.10512 1.15268 Alpha virt. eigenvalues -- 1.15268 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.844442 0.403467 0.403467 0.403467 2 H 0.403467 0.626096 -0.023922 -0.023922 3 H 0.403467 -0.023922 0.626096 -0.023922 4 H 0.403467 -0.023922 -0.023922 0.626096 Mulliken atomic charges: 1 1 B -0.054842 2 H 0.018281 3 H 0.018281 4 H 0.018281 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): = 34.0545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.2674 YY= -9.2674 ZZ= -7.2057 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6873 YY= -0.6873 ZZ= 1.3745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0620 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0620 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.0984 YYYY= -23.0984 ZZZZ= -7.3178 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6995 XXZZ= -5.2458 YYZZ= -5.2458 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.503576200614D+00 E-N=-7.517769682490D+01 KE= 2.616649905272D+01 Symmetry A1 KE= 2.470978130587D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.456717746848D+00 Symmetry B2 KE= 2.276463840668D-33 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.007204599 0.000000000 0.000000000 3 1 -0.003602300 0.006239366 0.000000000 4 1 -0.003602300 -0.006239366 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204599 RMS 0.003602300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007204599 RMS 0.004716517 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 0.26185 R2 0.00000 0.26185 R3 0.00000 0.00000 0.26185 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 0.26185 0.26185 Eigenvalues --- 0.261851000.00000 RFO step: Lambda=-5.93345829D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01797176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.00720 0.00000 0.02745 0.02745 2.25733 R2 2.22988 0.00720 0.00000 0.02745 0.02745 2.25733 R3 2.22988 0.00720 0.00000 0.02745 0.02745 2.25733 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007205 0.000450 NO RMS Force 0.004717 0.000300 NO Maximum Displacement 0.027452 0.001800 NO RMS Displacement 0.017972 0.001200 NO Predicted change in Energy=-2.973452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.229508 -0.704918 0.000000 2 1 0 1.424035 -0.704918 0.000000 3 1 0 -0.367755 0.329573 0.000000 4 1 0 -0.367755 -1.739409 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194527 0.000000 3 H 1.194527 2.068982 0.000000 4 H 1.194527 2.068982 2.068982 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194527 0.000000 3 1 0 1.034491 -0.597264 0.000000 4 1 0 -1.034491 -0.597264 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2873003 234.2873003 117.1436502 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123220865 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (?A) (?A) Virtual (A2") (?A) (?A) (A1') (?A) (?A) (A2") (A1') (A1') (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712292. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -26.4622643291 A.U. after 10 cycles Convg = 0.2617D-08 -V/T = 2.0130 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 -0.000090145 0.000000000 0.000000000 3 1 0.000045073 -0.000078068 0.000000000 4 1 0.000045073 0.000078068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090145 RMS 0.000045073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090145 RMS 0.000059014 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 D2CorX and points 1 2 Trust test= 9.73D-01 RLast= 4.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26314 R2 0.00129 0.26314 R3 0.00129 0.00129 0.26314 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 0.26185 0.26185 Eigenvalues --- 0.265721000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.01281. Iteration 1 RMS(Cart)= 0.00023029 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25733 -0.00009 -0.00035 0.00000 -0.00035 2.25698 R2 2.25733 -0.00009 -0.00035 0.00000 -0.00035 2.25698 R3 2.25733 -0.00009 -0.00035 0.00000 -0.00035 2.25698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-4.580915D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1945 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1945 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.229508 -0.704918 0.000000 2 1 0 1.424035 -0.704918 0.000000 3 1 0 -0.367755 0.329573 0.000000 4 1 0 -0.367755 -1.739409 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194527 0.000000 3 H 1.194527 2.068982 0.000000 4 H 1.194527 2.068982 2.068982 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194527 0.000000 3 1 0 1.034491 -0.597264 0.000000 4 1 0 -1.034491 -0.597264 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2873003 234.2873003 117.1436502 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73054 -0.51762 -0.35679 -0.35679 Alpha virt. eigenvalues -- -0.07459 0.18855 0.18855 0.19183 0.40232 Alpha virt. eigenvalues -- 0.40232 0.46359 0.60788 1.09327 1.14247 Alpha virt. eigenvalues -- 1.14247 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849445 0.401054 0.401054 0.401054 2 H 0.401054 0.628093 -0.023342 -0.023342 3 H 0.401054 -0.023342 0.628093 -0.023342 4 H 0.401054 -0.023342 -0.023342 0.628093 Mulliken atomic charges: 1 1 B -0.052607 2 H 0.017536 3 H 0.017536 4 H 0.017536 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): = 34.5356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3148 YY= -9.3148 ZZ= -7.2611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0783 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0783 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5508 YYYY= -23.5508 ZZZZ= -7.4137 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8503 XXZZ= -5.3484 YYZZ= -5.3484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412322086508D+00 E-N=-7.496180348946D+01 KE= 2.612363655410D+01 Symmetry A1 KE= 2.468226606597D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441370488136D+00 Symmetry B2 KE= 2.253838850636D-33 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|B1H3|PCUSER|06-Feb-2011|0||# opt freq b 3lyp/3-21g geom=connectivity||Title Card Required||0,1|B,0.2295081975, -0.7049180213,0.|H,1.4240353419,-0.7049180189,0.|H,-0.3677553768,0.329 5728301,0.|H,-0.3677553726,-1.739408875,0.||Version=IA32W-G03RevE.01|S tate=1-A1'|HF=-26.4622643|RMSD=2.617e-009|RMSF=4.507e-005|Thermal=0.|D ipole=0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 06 16:01:50 2011. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/3-21G Freq --------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=5,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: \\icfs16.cc.ic.ac.uk\rks08\mod2\bh3freq2.chk Charge = 0 Multiplicity = 1 B,0,0.2295081975,-0.7049180213,0. H,0,1.4240353419,-0.7049180189,0. H,0,-0.3677553768,0.3295728301,0. H,0,-0.3677553726,-1.739408875,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1945 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1945 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 L(2,1,3,4,-2) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.229508 -0.704918 0.000000 2 1 0 1.424035 -0.704918 0.000000 3 1 0 -0.367755 0.329573 0.000000 4 1 0 -0.367755 -1.739409 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194527 0.000000 3 H 1.194527 2.068982 0.000000 4 H 1.194527 2.068982 2.068982 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194527 0.000000 3 1 0 1.034491 -0.597264 0.000000 4 1 0 -1.034491 -0.597264 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2873003 234.2873003 117.1436502 Standard basis: 3-21G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123220865 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the checkpoint file: \\icfs16.cc.ic.ac.uk\rks08\mod2\bh3freq2.chk Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1712292. SCF Done: E(RB+HF-LYP) = -26.4622643291 A.U. after 1 cycles Convg = 0.1527D-09 -V/T = 2.0130 S**2 = 0.0000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807555. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 6 vectors were produced by pass 2. 6 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.90D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 12.69 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.73054 -0.51762 -0.35679 -0.35679 Alpha virt. eigenvalues -- -0.07459 0.18855 0.18855 0.19183 0.40232 Alpha virt. eigenvalues -- 0.40232 0.46359 0.60788 1.09327 1.14247 Alpha virt. eigenvalues -- 1.14247 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849445 0.401054 0.401054 0.401054 2 H 0.401054 0.628093 -0.023342 -0.023342 3 H 0.401054 -0.023342 0.628093 -0.023342 4 H 0.401054 -0.023342 -0.023342 0.628093 Mulliken atomic charges: 1 1 B -0.052607 2 H 0.017536 3 H 0.017536 4 H 0.017536 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 APT atomic charges: 1 1 B 0.482524 2 H -0.160833 3 H -0.160839 4 H -0.160839 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 34.5356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3148 YY= -9.3148 ZZ= -7.2611 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6846 ZZ= 1.3691 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0783 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0783 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5508 YYYY= -23.5508 ZZZZ= -7.4137 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8503 XXZZ= -5.3484 YYZZ= -5.3484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412322086508D+00 E-N=-7.496180348785D+01 KE= 2.612363655269D+01 Symmetry A1 KE= 2.468226606524D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441370487451D+00 Symmetry B2 KE= 2.253838850100D-33 Exact polarizability: 14.992 0.000 14.993 0.000 0.000 8.083 Approx polarizability: 17.866 0.000 17.866 0.000 0.000 9.304 Full mass-weighted force constant matrix: Low frequencies --- -0.3716 -0.0098 -0.0022 37.2459 37.9588 37.9606 Low frequencies --- 1146.0293 1204.8631 1204.8641 Diagonal vibrational polarizability: 0.6047526 0.6046824 1.8987106 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1146.0293 1204.8631 1204.8641 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9697 0.9481 0.9481 IR Inten -- 92.6653 12.3919 12.3944 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A1' E' E' Frequencies -- 2591.6539 2730.0722 2730.0729 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 3.9883 4.9447 4.9447 IR Inten -- 0.0000 103.8565 103.8497 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 7.70311 7.70311 15.40622 X 0.75981 0.65014 0.00000 Y -0.65014 0.75981 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.24400 11.24400 5.62200 Rotational constants (GHZ): 234.28730 234.28730 117.14365 Zero-point vibrational energy 69428.6 (Joules/Mol) 16.59383 (Kcal/Mol) Vibrational temperatures: 1648.88 1733.53 1733.53 3728.81 3927.96 (Kelvin) 3927.96 Zero-point correction= 0.026444 (Hartree/Particle) Thermal correction to Energy= 0.029330 Thermal correction to Enthalpy= 0.030274 Thermal correction to Gibbs Free Energy= 0.008887 Sum of electronic and zero-point Energies= -26.435820 Sum of electronic and thermal Energies= -26.432934 Sum of electronic and thermal Enthalpies= -26.431990 Sum of electronic and thermal Free Energies= -26.453378 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.405 6.610 45.014 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.017 Vibrational 16.628 0.649 0.133 Q Log10(Q) Ln(Q) Total Bot 0.817249D-04 -4.087646 -9.412152 Total V=0 0.119043D+09 8.075705 18.594998 Vib (Bot) 0.693385D-12 -12.159026 -27.997191 Vib (V=0) 0.101001D+01 0.004325 0.009958 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.570439D+02 1.756209 4.043822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 -0.000090145 0.000000000 0.000000000 3 1 0.000045073 -0.000078068 0.000000000 4 1 0.000045073 0.000078068 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090145 RMS 0.000045073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090145 RMS 0.000059014 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25322 R2 0.00148 0.25321 R3 0.00148 0.00148 0.25321 A1 0.00474 0.00474 -0.00947 0.05603 A2 0.00474 -0.00947 0.00474 -0.02802 0.05603 A3 -0.00947 0.00474 0.00474 -0.02802 -0.02802 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.05603 A4 0.00000 0.05001 Eigenvalues --- 0.05001 0.08285 0.08285 0.25293 0.25293 Eigenvalues --- 0.256171000.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25733 -0.00009 0.00000 -0.00035 -0.00035 2.25698 R2 2.25733 -0.00009 0.00000 -0.00035 -0.00035 2.25698 R3 2.25733 -0.00009 0.00000 -0.00035 -0.00035 2.25698 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-4.758254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.1945 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.1945 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|3-21G|B1H3|PCUSER|06-Feb-2011|0||#N Geom=AllC heck Guess=Read SCRF=Check GenChk RB3LYP/3-21G Freq||Title Card Requir ed||0,1|B,0.2295081975,-0.7049180213,0.|H,1.4240353419,-0.7049180189,0 .|H,-0.3677553768,0.3295728301,0.|H,-0.3677553726,-1.739408875,0.||Ver sion=IA32W-G03RevE.01|State=1-A1'|HF=-26.4622643|RMSD=1.527e-010|RMSF= 4.507e-005|ZeroPoint=0.026444|Thermal=0.0293303|Dipole=0.,0.,0.|Dipole Deriv=0.4863297,0.,0.,0.,0.486369,0.,0.,0.,0.4748727,-0.2431028,0.,0., 0.,-0.0811365,0.,0.,0.,-0.1582602,-0.1216208,0.0701309,0.,0.0701291,-0 .2026137,0.,0.,0.,-0.1582832,-0.1216208,-0.0701309,0.,-0.0701291,-0.20 26137,0.,0.,0.,-0.1582832|Polar=14.9930074,0.,14.9924965,0.,0.,8.08266 59|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41918115,0.,0.41918061,0.,0.,0.1 1789003,-0.24083436,0.,0.,0.25321519,0.,-0.03862088,0.,0.,0.03303298,0 .,0.,-0.03929995,0.,0.,0.01313662,-0.08917382,0.08756073,0.,-0.0061902 6,0.01742805,0.,0.08807853,0.08756100,-0.19028043,0.,-0.00186721,0.002 79380,0.,-0.09534170,0.19816964,0.,0.,-0.03929749,0.,0.,0.01308167,0., 0.,0.01313662,-0.08917382,-0.08756073,0.,-0.00619026,-0.01742805,0.,0. 00728583,0.00964763,0.,0.08807853,-0.08756100,-0.19028043,0.,0.0018672 1,0.00279380,0.,-0.00964763,-0.01068229,0.,0.09534170,0.19816964,0.,0. ,-0.03929749,0.,0.,0.01308167,0.,0.,0.01308167,0.,0.,0.01313662||0.,0. ,0.,0.00009015,0.,0.,-0.00004507,0.00007807,0.,-0.00004507,-0.00007807 ,0.|||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 06 16:01:53 2011.