Entering Link 1 = C:\G09W\l1.exe PID= 2640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 26-Oct-2009 ****************************************** %chk=C:\Documents and Settings\gg207\My Documents\Downloads\pop_gab_bh3.chk ---------------------------------------------- # b3lyp/3-21g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=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=3,28=1/1,7; 99/5=1,9=1/99; ---------------- BH3 optimization ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B(Iso=11) 0. 0. 0. H(Iso=1) 0. 1.5 0. H(Iso=1) -1.29904 -0.75 0. H(Iso=1) 1.29904 -0.75 0. 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 1.500000 0.000000 3 1 0 -1.299038 -0.750000 0.000000 4 1 0 1.299038 -0.750000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.500000 0.000000 3 H 1.500000 2.598076 0.000000 4 H 1.500000 2.598076 2.598076 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 1.500000 0.000000 3 1 0 1.299038 -0.750000 0.000000 4 1 0 -1.299038 -0.750000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 148.5792669 148.5792669 74.2896335 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 5.9028128558 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= 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") (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 ints in memory in canonical form, NReq=913416. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.3829690716 A.U. after 9 cycles Convg = 0.4092D-08 -V/T = 2.0350 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.81236 -0.47602 -0.32819 -0.32819 Alpha virt. eigenvalues -- -0.08769 0.04379 0.10608 0.10608 0.43533 Alpha virt. eigenvalues -- 0.43533 0.43717 0.71968 0.96026 1.01384 Alpha virt. eigenvalues -- 1.01384 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.81236 -0.47602 -0.32819 -0.32819 -0.08769 1 1 B 1S 0.98679 -0.19510 0.00000 0.00000 0.00000 2 2S 0.09648 0.23662 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.33885 0.00000 4 2PY 0.00000 0.00000 0.33885 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.47568 6 3S -0.04767 0.52158 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.21848 0.00000 8 3PY 0.00000 0.00000 0.21848 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.65564 10 2 H 1S -0.00181 0.12554 0.24106 0.00000 0.00000 11 2S 0.00865 0.11486 0.34539 0.00000 0.00000 12 3 H 1S -0.00181 0.12554 -0.12053 0.20877 0.00000 13 2S 0.00865 0.11486 -0.17269 0.29911 0.00000 14 4 H 1S -0.00181 0.12554 -0.12053 -0.20877 0.00000 15 2S 0.00865 0.11486 -0.17269 -0.29911 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.04379 0.10608 0.10608 0.43533 0.43533 1 1 B 1S -0.17746 0.00000 0.00000 0.00000 0.00000 2 2S 0.19767 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.44474 0.00000 -1.07022 4 2PY 0.00000 0.44474 0.00000 -1.07022 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.35715 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.19198 0.00000 1.53498 8 3PY 0.00000 1.19198 0.00000 1.53498 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.14109 -0.12881 0.00000 -0.06273 0.00000 11 2S -0.75170 -1.17113 0.00000 -0.53695 0.00000 12 3 H 1S -0.14109 0.06441 -0.11156 0.03136 -0.05433 13 2S -0.75170 0.58556 -1.01422 0.26847 -0.46501 14 4 H 1S -0.14109 0.06441 0.11156 0.03136 0.05433 15 2S -0.75170 0.58556 1.01422 0.26847 0.46501 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.43717 0.71968 0.96026 1.01384 1.01384 1 1 B 1S 0.00000 0.03690 0.02058 0.00000 0.00000 2 2S 0.00000 -1.61389 -0.63072 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.12888 4 2PY 0.00000 0.00000 0.00000 0.12888 0.00000 5 2PZ 1.10014 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.94351 1.61355 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.58670 8 3PY 0.00000 0.00000 0.00000 -0.58670 0.00000 9 3PZ -1.00335 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.24147 0.71075 -1.08228 0.00000 11 2S 0.00000 -0.21295 -1.03208 1.33902 0.00000 12 3 H 1S 0.00000 -0.24147 0.71075 0.54114 -0.93728 13 2S 0.00000 -0.21295 -1.03208 -0.66951 1.15962 14 4 H 1S 0.00000 -0.24147 0.71075 0.54114 0.93728 15 2S 0.00000 -0.21295 -1.03208 -0.66951 -1.15962 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02363 2 2S 0.09808 0.13060 3 2PX 0.00000 0.00000 0.22964 4 2PY 0.00000 0.00000 0.00000 0.22964 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.29761 0.23764 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14806 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14806 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.05256 0.05906 0.00000 0.16337 0.00000 11 2S -0.02774 0.05602 0.00000 0.23407 0.00000 12 3 H 1S -0.05256 0.05906 0.14148 -0.08168 0.00000 13 2S -0.02774 0.05602 0.20271 -0.11703 0.00000 14 4 H 1S -0.05256 0.05906 -0.14148 -0.08168 0.00000 15 2S -0.02774 0.05602 -0.20271 -0.11703 0.00000 6 7 8 9 10 6 3S 0.54865 7 3PX 0.00000 0.09547 8 3PY 0.00000 0.00000 0.09547 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13113 0.00000 0.10533 0.00000 0.14775 11 2S 0.11899 0.00000 0.15092 0.00000 0.19532 12 3 H 1S 0.13113 0.09122 -0.05267 0.00000 -0.02659 13 2S 0.11899 0.13070 -0.07546 0.00000 -0.05445 14 4 H 1S 0.13113 -0.09122 -0.05267 0.00000 -0.02659 15 2S 0.11899 -0.13070 -0.07546 0.00000 -0.05445 11 12 13 14 15 11 2S 0.26512 12 3 H 1S -0.05445 0.14775 13 2S -0.09276 0.19532 0.26512 14 4 H 1S -0.05445 -0.02659 -0.05445 0.14775 15 2S -0.09276 -0.05445 -0.09276 0.19532 0.26512 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02363 2 2S 0.01793 0.13060 3 2PX 0.00000 0.00000 0.22964 4 2PY 0.00000 0.00000 0.00000 0.22964 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05174 0.18424 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.08162 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.08162 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00011 0.00554 0.00000 0.02881 0.00000 11 2S -0.00154 0.01796 0.00000 0.06922 0.00000 12 3 H 1S -0.00011 0.00554 0.02161 0.00720 0.00000 13 2S -0.00154 0.01796 0.05191 0.01730 0.00000 14 4 H 1S -0.00011 0.00554 0.02161 0.00720 0.00000 15 2S -0.00154 0.01796 0.05191 0.01730 0.00000 6 7 8 9 10 6 3S 0.54865 7 3PX 0.00000 0.09547 8 3PY 0.00000 0.00000 0.09547 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.02885 0.00000 0.04047 0.00000 0.14775 11 2S 0.06381 0.00000 0.09638 0.00000 0.12616 12 3 H 1S 0.02885 0.03035 0.01012 0.00000 0.00000 13 2S 0.06381 0.07228 0.02409 0.00000 -0.00093 14 4 H 1S 0.02885 0.03035 0.01012 0.00000 0.00000 15 2S 0.06381 0.07228 0.02409 0.00000 -0.00093 11 12 13 14 15 11 2S 0.26512 12 3 H 1S -0.00093 0.14775 13 2S -0.01020 0.12616 0.26512 14 4 H 1S -0.00093 0.00000 -0.00093 0.14775 15 2S -0.01020 -0.00093 -0.01020 0.12616 0.26512 Gross orbital populations: 1 1 1 B 1S 1.98487 2 2S 0.40328 3 2PX 0.45830 4 2PY 0.45830 5 2PZ 0.00000 6 3S 0.95912 7 3PX 0.38236 8 3PY 0.38236 9 3PZ 0.00000 10 2 H 1S 0.37561 11 2S 0.61486 12 3 H 1S 0.37561 13 2S 0.61486 14 4 H 1S 0.37561 15 2S 0.61486 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.980453 0.349382 0.349382 0.349382 2 H 0.349382 0.665183 -0.012048 -0.012048 3 H 0.349382 -0.012048 0.665183 -0.012048 4 H 0.349382 -0.012048 -0.012048 0.665183 Mulliken atomic charges: 1 1 B -0.028597 2 H 0.009532 3 H 0.009532 4 H 0.009532 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): = 45.3422 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= -10.1172 YY= -10.1172 ZZ= -8.3308 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5955 YY= -0.5955 ZZ= 1.1910 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6246 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.6246 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.6329 YYYY= -33.6329 ZZZZ= -9.3052 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.2110 XXZZ= -7.7161 YYZZ= -7.7161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.902812855765D+00 E-N=-7.130940926926D+01 KE= 2.549148090704D+01 Symmetry A1 KE= 2.429596485174D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.195516055297D+00 Symmetry B2 KE= 1.881376182467D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.812356 10.763320 2 (A1')--O -0.476023 0.786905 3 (E')--O -0.328189 0.597758 4 (E')--O -0.328189 0.597758 5 (A2")--V -0.087689 0.656232 6 (A1')--V 0.043790 1.056105 7 (E')--V 0.106082 0.817858 8 (E')--V 0.106082 0.817858 9 (E')--V 0.435334 1.489447 10 (E')--V 0.435334 1.489447 11 (A2")--V 0.437172 1.592529 12 (A1')--V 0.719679 1.633711 13 (A1')--V 0.960261 2.087786 14 (E')--V 1.013844 2.162931 15 (E')--V 1.013844 2.162931 Total kinetic energy from orbitals= 2.549148090704D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BH3 optimization Storage needed: 789 in NPA, 970 in NBO ( 33554377 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99962 -6.76563 2 B 1 S Val( 2S) 1.20879 -0.28608 3 B 1 S Ryd( 3S) 0.00000 0.74239 4 B 1 px Val( 2p) 0.79687 -0.03445 5 B 1 px Ryd( 3p) 0.00000 0.42448 6 B 1 py Val( 2p) 0.79687 -0.03445 7 B 1 py Ryd( 3p) 0.00000 0.42448 8 B 1 pz Val( 2p) 0.00000 -0.08090 9 B 1 pz Ryd( 3p) 0.00000 0.43039 10 H 2 S Val( 1S) 1.06582 -0.14320 11 H 2 S Ryd( 2S) 0.00013 0.94946 12 H 3 S Val( 1S) 1.06582 -0.14320 13 H 3 S Ryd( 2S) 0.00013 0.94946 14 H 4 S Val( 1S) 1.06582 -0.14320 15 H 4 S Ryd( 2S) 0.00013 0.94946 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.19785 1.99962 2.80253 0.00000 4.80215 H 2 -0.06595 0.00000 1.06582 0.00013 1.06595 H 3 -0.06595 0.00000 1.06582 0.00013 1.06595 H 4 -0.06595 0.00000 1.06582 0.00013 1.06595 ======================================================================= * Total * 0.00000 1.99962 5.99998 0.00040 8.00000 Natural Population -------------------------------------------------------- Core 1.99962 ( 99.9810% of 2) Valence 5.99998 ( 99.9997% of 6) Natural Minimal Basis 7.99960 ( 99.9950% of 8) Natural Rydberg Basis 0.00040 ( 0.0050% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 1.21)2p( 1.59) H 2 1S( 1.07) H 3 1S( 1.07) H 4 1S( 1.07) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 7.94249 0.05751 1 3 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99962 ( 99.981% of 2) Valence Lewis 5.94287 ( 99.048% of 6) ================== ============================ Total Lewis 7.94249 ( 99.281% of 8) ----------------------------------------------------- Valence non-Lewis 0.05710 ( 0.714% of 8) Rydberg non-Lewis 0.00040 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.05751 ( 0.719% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98096) BD ( 1) B 1 - H 2 ( 46.65%) 0.6830* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 53.35%) 0.7304* H 2 s(100.00%) 1.0000 0.0005 2. (1.98096) BD ( 1) B 1 - H 3 ( 46.65%) 0.6830* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 53.35%) 0.7304* H 3 s(100.00%) 1.0000 0.0005 3. (1.98096) BD ( 1) B 1 - H 4 ( 46.65%) 0.6830* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 53.35%) 0.7304* H 4 s(100.00%) 1.0000 0.0005 4. (1.99962) CR ( 1) B 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(100.00%) 7. (0.00000) RY*( 2) B 1 s( 0.00%)p 1.00(100.00%) 8. (0.00000) RY*( 3) B 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) B 1 s( 0.00%)p 1.00(100.00%) 10. (0.00013) RY*( 1) H 2 s(100.00%) -0.0005 1.0000 11. (0.00013) RY*( 1) H 3 s(100.00%) -0.0005 1.0000 12. (0.00013) RY*( 1) H 4 s(100.00%) -0.0005 1.0000 13. (0.01903) BD*( 1) B 1 - H 2 ( 53.35%) 0.7304* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 46.65%) -0.6830* H 2 s(100.00%) 1.0000 0.0005 14. (0.01903) BD*( 1) B 1 - H 3 ( 53.35%) 0.7304* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 46.65%) -0.6830* H 3 s(100.00%) 1.0000 0.0005 15. (0.01903) BD*( 1) B 1 - H 4 ( 53.35%) 0.7304* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 46.65%) -0.6830* H 4 s(100.00%) 1.0000 0.0005 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 14. BD*( 1) B 1 - H 3 3.54 0.51 0.038 1. BD ( 1) B 1 - H 2 / 15. BD*( 1) B 1 - H 4 3.54 0.51 0.038 2. BD ( 1) B 1 - H 3 / 13. BD*( 1) B 1 - H 2 3.54 0.51 0.038 2. BD ( 1) B 1 - H 3 / 15. BD*( 1) B 1 - H 4 3.54 0.51 0.038 3. BD ( 1) B 1 - H 4 / 13. BD*( 1) B 1 - H 2 3.54 0.51 0.038 3. BD ( 1) B 1 - H 4 / 14. BD*( 1) B 1 - H 3 3.54 0.51 0.038 4. CR ( 1) B 1 / 10. RY*( 1) H 2 0.59 7.71 0.060 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.59 7.71 0.060 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.59 7.71 0.060 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.98096 -0.38731 14(g),15(g) 2. BD ( 1) B 1 - H 3 1.98096 -0.38731 13(g),15(g) 3. BD ( 1) B 1 - H 4 1.98096 -0.38731 13(g),14(g) 4. CR ( 1) B 1 1.99962 -6.76561 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.74239 6. RY*( 1) B 1 0.00000 0.42448 7. RY*( 2) B 1 0.00000 0.42448 8. RY*( 3) B 1 0.00000 -0.08090 9. RY*( 4) B 1 0.00000 0.43039 10. RY*( 1) H 2 0.00013 0.94934 11. RY*( 1) H 3 0.00013 0.94934 12. RY*( 1) H 4 0.00013 0.94934 13. BD*( 1) B 1 - H 2 0.01903 0.12590 14. BD*( 1) B 1 - H 3 0.01903 0.12590 15. BD*( 1) B 1 - H 4 0.01903 0.12590 ------------------------------- Total Lewis 7.94249 ( 99.2812%) Valence non-Lewis 0.05710 ( 0.7138%) Rydberg non-Lewis 0.00040 ( 0.0050%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CH-LAPTOP-08|SP|RB3LYP|3-21G|B1H3|GG207|26-Oct-2009|0||# b3ly p/3-21g pop=(nbo,full) geom=connectivity||BH3 optimization||0,1|B,0,0. ,0.,0.|H,0,0.,1.50000011,0.|H,0,-1.29903821,-0.75000006,0.|H,0,1.29903 821,-0.75000006,0.||Version=IA32W-G09RevA.02|State=1-A1'|HF=-26.382969 1|RMSD=4.092e-009|Dipole=0.,0.,0.|Quadrupole=-0.4427216,-0.4427216,0.8 854432,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 12:56:48 2009.