Entering Link 1 = C:\G09W\l1.exe PID= 3412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 13-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\3rdyearlabs\km_BH3.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=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=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=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=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0.20548 -0.75342 0. H 1.38548 -0.75342 0. H -0.38452 0.26849 0. H -0.38452 -1.77533 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 ! ! D1 D(2,1,4,3) 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 0.205479 -0.753425 0.000000 2 1 0 1.385479 -0.753425 0.000000 3 1 0 -0.384521 0.268485 0.000000 4 1 0 -0.384521 -1.775335 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 NOp 12 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): 240.0914968 240.0914968 120.0457484 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 131072 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 7.5035762206 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (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 ints in memory in canonical form, NReq=917093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4619750020 A.U. after 8 cycles Convg = 0.8974D-08 -V/T = 2.0113 ********************************************************************** 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 atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 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= 7.503576220623D+00 E-N=-7.517769692226D+01 KE= 2.616649908311D+01 Symmetry A1 KE= 2.470978132644D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.456717756667D+00 Symmetry B2 KE= 2.276614249585D-33 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 0.007204601 0.000000000 0.000000000 3 1 -0.003602301 0.006239368 0.000000000 4 1 -0.003602301 -0.006239368 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007204601 RMS 0.003602301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007204601 RMS 0.004716519 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.26185 0.26185 Eigenvalues --- 0.26185 RFO step: Lambda=-5.93346184D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01797177 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-13 for atom 1. 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 D1 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=-2.973454D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.205479 -0.753425 0.000000 2 1 0 1.400007 -0.753425 0.000000 3 1 0 -0.391784 0.281066 0.000000 4 1 0 -0.391784 -1.787916 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 NOp 12 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): 234.2872994 234.2872994 117.1436497 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 131072 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 7.4123220795 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 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. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (A1') (E') (E') 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= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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 ints in memory in canonical form, NReq=917093. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622643291 A.U. after 8 cycles Convg = 0.2963D-08 -V/T = 2.0130 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** 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 -0.000090146 0.000000000 0.000000000 3 1 0.000045073 -0.000078069 0.000000000 4 1 0.000045073 0.000078069 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090146 RMS 0.000045073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000090146 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) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-04 DEPred=-2.97D-04 R= 9.73D-01 SS= 1.41D+00 RLast= 4.75D-02 DXNew= 5.0454D-01 1.4265D-01 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.26185 0.26185 Eigenvalues --- 0.26572 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 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 ClnCor: largest displacement from symmetrization is 1.16D-14 for atom 4. 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 D1 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=-4.580970D-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 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.205479 -0.753425 0.000000 2 1 0 1.400007 -0.753425 0.000000 3 1 0 -0.391784 0.281066 0.000000 4 1 0 -0.391784 -1.787916 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 NOp 12 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): 234.2872994 234.2872994 117.1436497 ********************************************************************** 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 atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 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= 7.412322079527D+00 E-N=-7.496180347287D+01 KE= 2.612363655070D+01 Symmetry A1 KE= 2.468226606355D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441370487142D+00 Symmetry B2 KE= 2.253987728825D-33 1|1|UNPC-CHWS-LAP77|FOpt|RB3LYP|3-21G|B1H3|KM1710|13-Nov-2012|0||# opt b3lyp/3-21g geom=connectivity||BH3 optimisation||0,1|B,0.20547944,-0. 7534246488,0.|H,1.4000065862,-0.7534246482,0.|H,-0.3917841336,0.281066 2051,0.|H,-0.3917841326,-1.7879155031,0.||Version=EM64W-G09RevC.01|Sta te=1-A1'|HF=-26.4622643|RMSD=2.963e-009|RMSF=4.507e-005|Dipole=0.,0.,0 .|Quadrupole=-0.508948,-0.508948,1.017896,0.,0.,0.|PG=D03H [O(B1),3C2( H1)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 13 13:02:27 2012.