Entering Link 1 = C:\G09W\l1.exe PID= 4884. 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. 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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 15-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\BH3_OPT_2.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=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=1,6=6,7=101,11=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 2 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19349 0. H 1.03359 -0.59675 0. H -1.03359 -0.59675 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1935 estimate D2E/DX2 ! ! R2 R(1,3) 1.1935 estimate D2E/DX2 ! ! R3 R(1,4) 1.1935 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 0.000000 0.000000 0.000000 2 1 0 0.000000 1.193490 0.000000 3 1 0 1.033592 -0.596745 0.000000 4 1 0 -1.033592 -0.596745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193489 2.067185 0.000000 4 H 1.193489 2.067185 2.067184 0.000000 Stoichiometry BH3 Framework group C3H[O(B),SGH(H3)] Deg. of freedom 1 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 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 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4187634084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 23 7 NBsUse= 30 1.00D-06 NBFU= 23 7 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. 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=1020559. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153218079 A.U. after 9 cycles Convg = 0.2159D-08 -V/T = 2.0114 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77177 -0.51236 -0.35068 -0.35068 Alpha virt. eigenvalues -- -0.06610 0.16788 0.17901 0.17901 0.38130 Alpha virt. eigenvalues -- 0.38130 0.44405 0.47414 0.90278 0.90278 Alpha virt. eigenvalues -- 0.91222 1.17087 1.17087 1.57509 1.61941 Alpha virt. eigenvalues -- 1.61941 2.00620 2.21132 2.39118 2.39118 Alpha virt. eigenvalues -- 2.55015 2.55015 2.99930 3.24224 3.24224 Alpha virt. eigenvalues -- 3.46367 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673407 0.410614 0.410614 0.410614 2 H 0.410614 0.671738 -0.025384 -0.025384 3 H 0.410614 -0.025384 0.671738 -0.025384 4 H 0.410614 -0.025384 -0.025384 0.671738 Mulliken atomic charges: 1 1 B 0.094751 2 H -0.031584 3 H -0.031584 4 H -0.031584 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): = 33.8643 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= -9.0209 YY= -9.0209 ZZ= -6.9815 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3596 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1145 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1145 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5715 YYYY= -22.5715 ZZZZ= -6.6294 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5238 XXZZ= -5.0988 YYZZ= -5.0988 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418763408437D+00 E-N=-7.540742335576D+01 KE= 2.631440910332D+01 Symmetry A' KE= 2.631440910332D+01 Symmetry A" KE= 0.000000000000D+00 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 -0.000001028 -0.000554471 0.000000000 3 1 -0.000479672 0.000278126 0.000000000 4 1 0.000480700 0.000276345 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554471 RMS 0.000277236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000554471 RMS 0.000362986 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25147 R2 0.00000 0.25147 R3 0.00000 0.00000 0.25147 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 0.25147 0.25147 Eigenvalues --- 0.25147 RFO step: Lambda=-3.66774378D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00144346 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.81D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316 R2 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316 R3 2.25537 -0.00055 0.00000 -0.00220 -0.00220 2.25316 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 0.000554 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.002205 0.001800 NO RMS Displacement 0.001443 0.001200 NO Predicted change in Energy=-1.833872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065164 0.000000 4 H 1.192323 2.065164 2.065164 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=C03H [O(B1),SGH(H3)] New FWG=D03H [O(B1),3C2(H1)] 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1542323 235.1542323 117.5771161 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260233180 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 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") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (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=1020667. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -26.6153236280 A.U. after 5 cycles Convg = 0.6221D-08 -V/T = 2.0113 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 0.000000000 0.000004697 0.000000000 3 1 0.000004068 -0.000002348 0.000000000 4 1 -0.000004068 -0.000002348 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004697 RMS 0.000002348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004697 RMS 0.000003075 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.82D-06 DEPred=-1.83D-06 R= 9.92D-01 SS= 1.41D+00 RLast= 3.82D-03 DXNew= 5.0454D-01 1.1457D-02 Trust test= 9.92D-01 RLast= 3.82D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25218 R2 0.00071 0.25218 R3 0.00071 0.00071 0.25218 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 Eigenvalues --- 0.00230 0.16000 0.16000 0.25147 0.25147 Eigenvalues --- 0.25360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.30895477D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99160 0.00840 Iteration 1 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318 R2 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318 R3 2.25316 0.00000 0.00002 0.00000 0.00002 2.25318 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 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.304899D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! 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 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192323 0.000000 3 H 1.192323 2.065164 0.000000 4 H 1.192323 2.065164 2.065164 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 1.192323 0.000000 3 1 0 1.032582 -0.596162 0.000000 4 1 0 -1.032582 -0.596162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1542323 235.1542323 117.5771161 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57603 1.62062 Alpha virt. eigenvalues -- 1.62062 2.00618 2.21192 2.39234 2.39234 Alpha virt. eigenvalues -- 2.55214 2.55214 3.00183 3.24488 3.24488 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673019 0.410814 0.410814 0.410814 2 H 0.410814 0.671542 -0.025422 -0.025422 3 H 0.410814 -0.025422 0.671542 -0.025422 4 H 0.410814 -0.025422 -0.025422 0.671542 Mulliken atomic charges: 1 1 B 0.094539 2 H -0.031513 3 H -0.031513 4 H -0.031513 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): = 33.8257 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= -9.0171 YY= -9.0171 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5341 YYYY= -22.5341 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5114 XXZZ= -5.0905 YYZZ= -5.0905 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426023318024D+00 E-N=-7.542479493628D+01 KE= 2.631792908229D+01 Symmetry A1 KE= 2.486139599407D+01 Symmetry A2 KE= 3.972801368772D-32 Symmetry B1 KE= 1.456533088220D+00 Symmetry B2 KE= 6.652335547023D-30 1|1|UNPC-CHWS-269|FOpt|RB3LYP|6-31G(d,p)|B1H3|AC4610|15-Jan-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||BH3 optimisation 2||0,1|B,0.,0 .,0.|H,0.,1.1923232073,0.|H,1.0325821871,-0.5961616037,0.|H,-1.0325821 871,-0.5961616037,0.||Version=EM64W-G09RevC.01|State=1-A1'|HF=-26.6153 236|RMSD=6.221e-009|RMSF=2.348e-006|Dipole=0.,0.,0.|Quadrupole=-0.5054 685,-0.5054685,1.010937,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 15 12:24:22 2013.