Entering Link 1 = C:\G03W\l1.exe PID= 3880. 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. 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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 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 09-Mar-2010 ****************************************** %chk=D:/ypl07M2/ypl07_bcl3_mo.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------- # rb3lyp/3-21g pop=(nbo,full) geom=connectivity ----------------------------------------------- 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/7=1/1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ---------------------- BH3 molecular orbitals ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.19428 B2 1.1943 B3 1.19467 A1 119.99127 A2 120.00226 D1 -180. 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 0.000000 1.194282 3 1 0 1.034383 0.000000 -0.596991 4 1 0 -1.034595 0.000000 -0.597378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194282 0.000000 3 H 1.194298 2.068480 0.000000 4 H 1.194674 2.068920 2.068978 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS 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 0.000029 0.000000 2 1 0 1.103533 0.456674 0.000000 3 1 0 -0.947135 0.727547 0.000000 4 1 0 -0.156398 -1.184364 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.4013866 234.2588707 117.1650535 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" 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 7.4129994501 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 13 2 NBsUse= 15 1.00D-06 NBFU= 13 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 (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Warning! Cutoffs for single-point calculations used. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=5.00D-05. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 1711484. SCF Done: E(RB+HF-LYP) = -26.4622624598 A.U. after 5 cycles Convg = 0.4090D-06 -V/T = 2.0130 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73051 -0.51763 -0.35681 -0.35679 Alpha virt. eigenvalues -- -0.07459 0.18857 0.18860 0.19189 0.40230 Alpha virt. eigenvalues -- 0.40233 0.46360 0.60784 1.09336 1.14248 Alpha virt. eigenvalues -- 1.14260 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A")--V EIGENVALUES -- -6.73051 -0.51763 -0.35681 -0.35679 -0.07459 1 1 B 1S 0.98594 -0.20028 0.00000 0.00004 0.00000 2 2S 0.09752 0.24627 0.00000 -0.00004 0.00000 3 2PX 0.00000 0.00003 0.37535 0.08811 0.00000 4 2PY 0.00000 0.00013 -0.08812 0.37530 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45124 6 3S -0.05566 0.43243 0.00000 -0.00019 0.00000 7 3PX 0.00000 0.00000 0.18290 0.04295 0.00000 8 3PY 0.00000 0.00003 -0.04294 0.18295 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67767 10 2 H 1S -0.00559 0.15395 0.21022 0.15094 0.00000 11 2S 0.01301 0.10233 0.24555 0.17632 0.00000 12 3 H 1S -0.00559 0.15394 -0.23586 0.10651 0.00000 13 2S 0.01301 0.10233 -0.27551 0.12441 0.00000 14 4 H 1S -0.00558 0.15380 0.02565 -0.25755 0.00000 15 2S 0.01300 0.10225 0.02997 -0.30089 0.00000 6 7 8 9 10 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.18857 0.18860 0.19189 0.40230 0.40233 1 1 B 1S 0.00346 0.00015 -0.16015 0.00000 -0.00003 2 2S -0.00362 -0.00015 0.16675 -0.00001 0.00039 3 2PX 0.04464 0.24441 0.00116 1.01308 0.19990 4 2PY 0.24459 -0.04464 0.00500 -0.19990 1.01312 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.05574 -0.00253 2.65844 -0.00001 0.00029 7 3PX 0.34652 1.89908 0.00942 -0.98797 -0.19504 8 3PY 1.89834 -0.34677 0.04115 0.19501 -0.98886 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06204 -0.09929 -0.09563 0.11470 0.07640 11 2S -0.95809 -1.52628 -1.29356 -0.07598 -0.05047 12 3 H 1S -0.05195 0.10529 -0.09523 -0.12344 0.06125 13 2S -0.80318 1.61823 -1.28715 0.08173 -0.04040 14 4 H 1S 0.12009 -0.00572 -0.09166 0.00874 -0.13740 15 2S 1.84157 -0.08836 -1.23115 -0.00570 0.08971 11 12 13 14 15 (A")--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.46360 0.60784 1.09336 1.14248 1.14260 1 1 B 1S 0.00000 0.02247 0.08342 0.00027 0.00001 2 2S 0.00000 -1.41120 -0.92378 -0.00279 -0.00010 3 2PX 0.00000 0.00008 0.00021 -0.07159 -0.49439 4 2PY 0.00000 0.00044 0.00118 -0.49407 0.07162 5 2PZ 1.11039 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85926 2.50747 0.00771 0.00029 7 3PX 0.00000 -0.00004 -0.00045 0.15092 1.04195 8 3PY 0.00000 -0.00048 -0.00261 1.04172 -0.15096 9 3PZ -0.98860 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29643 0.70703 0.57809 0.96954 11 2S 0.00000 -0.12692 -1.26233 -0.86735 -1.45367 12 3 H 1S 0.00000 -0.29644 0.70730 0.55355 -0.98355 13 2S 0.00000 -0.12687 -1.26271 -0.83056 1.47463 14 4 H 1S 0.00000 -0.29651 0.71185 -1.12551 0.01424 15 2S 0.00000 -0.12710 -1.26928 1.68662 -0.02138 DENSITY MATRIX. 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.09364 0.14032 3 2PX 0.00000 0.00001 0.29730 4 2PY -0.00002 0.00003 -0.00001 0.29723 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28298 0.20213 -0.00001 -0.00003 0.00000 7 3PX 0.00000 0.00000 0.14487 0.00001 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14489 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07268 0.07472 0.18442 0.07629 0.00000 11 2S -0.01532 0.05293 0.21541 0.08909 0.00000 12 3 H 1S -0.07267 0.07472 -0.15828 0.12155 0.00000 13 2S -0.01532 0.05292 -0.18489 0.14196 0.00000 14 4 H 1S -0.07264 0.07468 -0.02612 -0.19780 0.00000 15 2S -0.01534 0.05292 -0.03052 -0.23110 0.00000 6 7 8 9 10 6 3S 0.38018 7 3PX -0.00001 0.07059 8 3PY -0.00004 0.00001 0.07063 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13371 0.08986 0.03719 0.00000 0.18141 11 2S 0.08699 0.10497 0.04343 0.00000 0.18783 12 3 H 1S 0.13371 -0.07713 0.05924 0.00000 -0.01955 13 2S 0.08700 -0.09009 0.06919 0.00000 -0.04691 14 4 H 1S 0.13373 -0.01274 -0.09644 0.00000 -0.01955 15 2S 0.08710 -0.01488 -0.11266 0.00000 -0.04690 11 12 13 14 15 11 2S 0.20405 12 3 H 1S -0.04691 0.18141 13 2S -0.07015 0.18782 0.20404 14 4 H 1S -0.04689 -0.01955 -0.04689 0.18136 15 2S -0.07012 -0.04689 -0.07012 0.18783 0.20411 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.01712 0.14032 3 2PX 0.00000 0.00000 0.29730 4 2PY 0.00000 0.00000 0.00000 0.29723 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04920 0.15671 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07986 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07988 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00113 0.01645 0.05978 0.01023 0.00000 11 2S -0.00143 0.02465 0.06938 0.01187 0.00000 12 3 H 1S -0.00113 0.01645 0.04404 0.02598 0.00000 13 2S -0.00143 0.02464 0.05111 0.03014 0.00000 14 4 H 1S -0.00113 0.01643 0.00120 0.06875 0.00000 15 2S -0.00143 0.02463 0.00139 0.07985 0.00000 6 7 8 9 10 6 3S 0.38018 7 3PX 0.00000 0.07059 8 3PY 0.00000 0.00000 0.07063 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04049 0.03497 0.00599 0.00000 0.18141 11 2S 0.05800 0.06132 0.01050 0.00000 0.12132 12 3 H 1S 0.04049 0.02576 0.01520 0.00000 -0.00003 13 2S 0.05801 0.04517 0.02665 0.00000 -0.00301 14 4 H 1S 0.04048 0.00070 0.04026 0.00000 -0.00003 15 2S 0.05807 0.00123 0.07062 0.00000 -0.00301 11 12 13 14 15 11 2S 0.20405 12 3 H 1S -0.00301 0.18141 13 2S -0.01731 0.12131 0.20404 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18136 15 2S -0.01729 -0.00301 -0.01729 0.12132 0.20411 Gross orbital populations: 1 1 1 B 1S 1.98462 2 2S 0.43741 3 2PX 0.60407 4 2PY 0.60393 5 2PZ 0.00000 6 3S 0.78323 7 3PX 0.31961 8 3PY 0.31972 9 3PZ 0.00000 10 2 H 1S 0.46343 11 2S 0.51904 12 3 H 1S 0.46342 13 2S 0.51904 14 4 H 1S 0.46329 15 2S 0.51920 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849375 0.401078 0.401078 0.401059 2 H 0.401078 0.628089 -0.023365 -0.023339 3 H 0.401078 -0.023365 0.628078 -0.023336 4 H 0.401059 -0.023339 -0.023336 0.628108 Mulliken atomic charges: 1 1 B -0.052591 2 H 0.017538 3 H 0.017545 4 H 0.017509 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): = 34.5320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3145 YY= -9.3144 ZZ= -7.2607 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6845 ZZ= 1.3692 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0302 YYY= -0.0709 ZZZ= 0.0000 XYY= -0.0299 XXY= 0.0725 XXZ= 0.0000 XZZ= 0.0001 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5432 YYYY= -23.5515 ZZZZ= -7.4129 XXXY= -0.0005 XXXZ= 0.0000 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8493 XXZZ= -5.3467 YYZZ= -5.3484 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0002 N-N= 7.412999450094D+00 E-N=-7.496341044391D+01 KE= 2.612395580911D+01 Symmetry A' KE= 2.612395580911D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.73051 10.74493 2 (A')--O -0.51763 0.87556 3 (A')--O -0.35681 0.72082 4 (A')--O -0.35679 0.72067 5 (A")--V -0.07459 0.62678 6 (A')--V 0.18857 0.62845 7 (A')--V 0.18860 0.62812 8 (A')--V 0.19189 0.96869 9 (A')--V 0.40230 1.45175 10 (A')--V 0.40233 1.45178 11 (A")--V 0.46360 1.62199 12 (A')--V 0.60784 1.41547 13 (A')--V 1.09336 2.50630 14 (A')--V 1.14248 2.50042 15 (A')--V 1.14260 2.50073 Total kinetic energy from orbitals= 2.612395580911D+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 molecular orbitals Storage needed: 789 in NPA, 970 in NBO ( 6291389 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99904 -6.64517 2 B 1 S Val( 2S) 0.96678 -0.09716 3 B 1 S Ryd( 3S) 0.00000 0.67702 4 B 1 px Val( 2p) 0.85147 0.09560 5 B 1 px Ryd( 3p) 0.00000 0.37188 6 B 1 py Val( 2p) 0.85145 0.09551 7 B 1 py Ryd( 3p) 0.00000 0.37186 8 B 1 pz Val( 2p) 0.00000 -0.04545 9 B 1 pz Ryd( 3p) 0.00000 0.43447 10 H 2 S Val( 1S) 1.11012 -0.05738 11 H 2 S Ryd( 2S) 0.00032 0.90027 12 H 3 S Val( 1S) 1.11011 -0.05739 13 H 3 S Ryd( 2S) 0.00032 0.90028 14 H 4 S Val( 1S) 1.11007 -0.05752 15 H 4 S Ryd( 2S) 0.00032 0.90042 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33126 1.99904 2.66970 0.00000 4.66874 H 2 -0.11044 0.00000 1.11012 0.00032 1.11044 H 3 -0.11043 0.00000 1.11011 0.00032 1.11043 H 4 -0.11039 0.00000 1.11007 0.00032 1.11039 ======================================================================= * Total * 0.00000 1.99904 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99904 ( 99.9518% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99903 ( 99.9879% of 8) Natural Rydberg Basis 0.00097 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) 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 7.99456 0.00544 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99553 ( 99.925% of 6) ================== ============================ Total Lewis 7.99456 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00447 ( 0.056% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00544 ( 0.068% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99851) BD ( 1) B 1 - H 2 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7545 0.0000 0.3121 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99851) BD ( 1) B 1 - H 3 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.6476 0.0000 0.4973 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99851) BD ( 1) B 1 - H 4 ( 44.49%) 0.6670* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 -0.1069 0.0000 -0.8095 0.0000 0.0000 0.0000 ( 55.51%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99904) 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. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00149) BD*( 1) B 1 - H 2 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7545 0.0000 0.3121 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 2 s(100.00%) 1.0000 0.0000 14. (0.00149) BD*( 1) B 1 - H 3 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.6476 0.0000 0.4973 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 3 s(100.00%) 1.0000 0.0000 15. (0.00149) BD*( 1) B 1 - H 4 ( 55.51%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5773 0.0000 -0.1069 0.0000 -0.8095 0.0000 0.0000 0.0000 ( 44.49%) -0.6670* H 4 s(100.00%) 1.0000 0.0000 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.55 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.55 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.55 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99851 -0.43699 2. BD ( 1) B 1 - H 3 1.99851 -0.43699 3. BD ( 1) B 1 - H 4 1.99851 -0.43689 4. CR ( 1) B 1 1.99904 -6.64518 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67702 6. RY*( 1) B 1 0.00000 0.37187 7. RY*( 2) B 1 0.00000 0.37187 8. RY*( 3) B 1 0.00000 -0.04545 9. RY*( 4) B 1 0.00000 0.43447 10. RY*( 1) H 2 0.00032 0.90028 11. RY*( 1) H 3 0.00032 0.90029 12. RY*( 1) H 4 0.00032 0.90043 13. BD*( 1) B 1 - H 2 0.00149 0.41101 14. BD*( 1) B 1 - H 3 0.00149 0.41099 15. BD*( 1) B 1 - H 4 0.00149 0.41051 ------------------------------- Total Lewis 7.99456 ( 99.9320%) Valence non-Lewis 0.00447 ( 0.0559%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-UNK|SP|RB3LYP|3-21G|B1H3|PCUSER|09-Mar-2010|0||# rb3lyp/3-21g pop=(nbo,full) geom=connectivity||BH3 molecular orbitals||0,1|B|H,1,1 .19428192|H,1,1.19429797,2,119.99127408|H,1,1.19467417,2,120.00226021, 3,-180.,0||Version=IA32W-G03RevE.01|State=1-A'|HF=-26.4622625|RMSD=4.0 90e-007|Thermal=0.|Dipole=0.0001227,0.,0.0000719|PG=CS [SG(B1H3)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 09 14:56:19 2010.