Entering Link 1 = C:\G09W\l1.exe PID= 2368. 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 11-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\nht10\Desktop\3rdyearlab\BH3 Optimisation MO.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 Optimistation MO -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19453 0. H -1.03449 -0.59726 0. H 1.03449 -0.59726 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 1.194527 0.000000 3 1 0 -1.034491 -0.597264 0.000000 4 1 0 1.034491 -0.597264 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): 234.2872660 234.2872660 117.1436330 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 7.4123215517 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") (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=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) = -26.4622643290 A.U. after 9 cycles Convg = 0.2664D-08 -V/T = 2.0130 ********************************************************************** 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 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.73054 -0.51762 -0.35679 -0.35679 -0.07459 1 1 B 1S 0.98594 -0.20028 0.00000 0.00000 0.00000 2 2S 0.09751 0.24626 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.38551 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.38551 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45124 6 3S -0.05566 0.43247 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.18792 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18792 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67767 10 2 H 1S -0.00559 0.15388 0.00000 0.25880 0.00000 11 2S 0.01301 0.10230 0.00000 0.30233 0.00000 12 3 H 1S -0.00559 0.15388 0.22413 -0.12940 0.00000 13 2S 0.01301 0.10230 0.26183 -0.15117 0.00000 14 4 H 1S -0.00559 0.15388 -0.22413 -0.12940 0.00000 15 2S 0.01301 0.10230 -0.26183 -0.15117 0.00000 6 7 8 9 10 (E')--V (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.18855 0.18855 0.19183 0.40232 0.40232 1 1 B 1S 0.00000 0.00000 -0.16020 0.00000 0.00000 2 2S 0.00000 0.00000 0.16681 0.00000 0.00000 3 2PX 0.00000 0.24867 0.00000 0.00000 1.03265 4 2PY 0.24867 0.00000 0.00000 1.03265 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.65830 0.00000 0.00000 7 3PX 0.00000 1.93002 0.00000 0.00000 -1.00783 8 3PY 1.93002 0.00000 0.00000 -1.00783 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.11824 0.00000 -0.09421 0.13775 0.00000 11 2S -1.81731 0.00000 -1.27062 -0.09036 0.00000 12 3 H 1S 0.05912 -0.10240 -0.09421 -0.06888 0.11930 13 2S 0.90866 -1.57384 -1.27062 0.04518 -0.07826 14 4 H 1S 0.05912 0.10240 -0.09421 -0.06888 -0.11930 15 2S 0.90866 1.57384 -1.27062 0.04518 0.07826 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.46359 0.60788 1.09327 1.14247 1.14247 1 1 B 1S 0.00000 0.02247 0.08340 0.00000 0.00000 2 2S 0.00000 -1.41126 -0.92374 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.49924 4 2PY 0.00000 0.00000 0.00000 0.49924 0.00000 5 2PZ 1.11039 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85932 2.50719 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.05254 8 3PY 0.00000 0.00000 0.00000 -1.05254 0.00000 9 3PZ -0.98860 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29648 0.70870 -1.12764 0.00000 11 2S 0.00000 -0.12699 -1.26469 1.69051 0.00000 12 3 H 1S 0.00000 -0.29648 0.70870 0.56382 -0.97657 13 2S 0.00000 -0.12699 -1.26469 -0.84526 1.46403 14 4 H 1S 0.00000 -0.29648 0.70870 0.56382 0.97657 15 2S 0.00000 -0.12699 -1.26469 -0.84526 -1.46403 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.09365 0.14031 3 2PX 0.00000 0.00000 0.29724 4 2PY 0.00000 0.00000 0.00000 0.29724 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28298 0.20215 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14489 0.00000 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 -0.07265 0.07470 0.00000 0.19954 0.00000 11 2S -0.01533 0.05292 0.00000 0.23310 0.00000 12 3 H 1S -0.07265 0.07470 0.17281 -0.09977 0.00000 13 2S -0.01533 0.05292 0.20187 -0.11655 0.00000 14 4 H 1S -0.07265 0.07470 -0.17281 -0.09977 0.00000 15 2S -0.01533 0.05292 -0.20187 -0.11655 0.00000 6 7 8 9 10 6 3S 0.38025 7 3PX 0.00000 0.07063 8 3PY 0.00000 0.00000 0.07063 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13372 0.00000 0.09727 0.00000 0.18138 11 2S 0.08704 0.00000 0.11363 0.00000 0.18783 12 3 H 1S 0.13372 0.08424 -0.04863 0.00000 -0.01955 13 2S 0.08704 0.09840 -0.05681 0.00000 -0.04690 14 4 H 1S 0.13372 -0.08424 -0.04863 0.00000 -0.01955 15 2S 0.08704 -0.09840 -0.05681 0.00000 -0.04690 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.04690 0.18138 13 2S -0.07013 0.18783 0.20408 14 4 H 1S -0.04690 -0.01955 -0.04690 0.18138 15 2S -0.07013 -0.04690 -0.07013 0.18783 0.20408 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02437 2 2S 0.01712 0.14031 3 2PX 0.00000 0.00000 0.29724 4 2PY 0.00000 0.00000 0.00000 0.29724 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04920 0.15672 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07987 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07987 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00113 0.01644 0.00000 0.06998 0.00000 11 2S -0.00143 0.02464 0.00000 0.08125 0.00000 12 3 H 1S -0.00113 0.01644 0.05248 0.01749 0.00000 13 2S -0.00143 0.02464 0.06093 0.02031 0.00000 14 4 H 1S -0.00113 0.01644 0.05248 0.01749 0.00000 15 2S -0.00143 0.02464 0.06093 0.02031 0.00000 6 7 8 9 10 6 3S 0.38025 7 3PX 0.00000 0.07063 8 3PY 0.00000 0.00000 0.07063 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04048 0.00000 0.04096 0.00000 0.18138 11 2S 0.05803 0.00000 0.07184 0.00000 0.12132 12 3 H 1S 0.04048 0.03072 0.01024 0.00000 -0.00003 13 2S 0.05803 0.05388 0.01796 0.00000 -0.00301 14 4 H 1S 0.04048 0.03072 0.01024 0.00000 -0.00003 15 2S 0.05803 0.05388 0.01796 0.00000 -0.00301 11 12 13 14 15 11 2S 0.20408 12 3 H 1S -0.00301 0.18138 13 2S -0.01729 0.12132 0.20408 14 4 H 1S -0.00301 -0.00003 -0.00301 0.18138 15 2S -0.01729 -0.00301 -0.01729 0.12132 0.20408 Gross orbital populations: 1 1 1 B 1S 1.98462 2 2S 0.43739 3 2PX 0.60394 4 2PY 0.60394 5 2PZ 0.00000 6 3S 0.78331 7 3PX 0.31970 8 3PY 0.31970 9 3PZ 0.00000 10 2 H 1S 0.46334 11 2S 0.51912 12 3 H 1S 0.46334 13 2S 0.51912 14 4 H 1S 0.46334 15 2S 0.51912 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 -0.023341 -0.023341 3 H 0.401054 -0.023341 0.628093 -0.023341 4 H 0.401054 -0.023341 -0.023341 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= 7.412321551741D+00 E-N=-7.496180222209D+01 KE= 2.612363630419D+01 Symmetry A1 KE= 2.468226590591D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.441370398283D+00 Symmetry B2 KE= 2.253987596858D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.730539 10.744941 2 (A1')--O -0.517618 0.875506 3 (E')--O -0.356790 0.720685 4 (E')--O -0.356790 0.720685 5 (A2")--V -0.074589 0.626774 6 (E')--V 0.188551 0.628277 7 (E')--V 0.188551 0.628277 8 (A1')--V 0.191826 0.968932 9 (E')--V 0.402319 1.451783 10 (E')--V 0.402319 1.451783 11 (A2")--V 0.463594 1.621986 12 (A1')--V 0.607884 1.415531 13 (A1')--V 1.093273 2.506088 14 (E')--V 1.142466 2.500395 15 (E')--V 1.142466 2.500395 Total kinetic energy from orbitals= 2.612363630419D+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 Optimistation MO Storage needed: 789 in NPA, 970 in NBO ( 33554320 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99904 -6.64522 2 B 1 S Val( 2S) 0.96687 -0.09727 3 B 1 S Ryd( 3S) 0.00000 0.67706 4 B 1 px Val( 2p) 0.85144 0.09549 5 B 1 px Ryd( 3p) 0.00000 0.37188 6 B 1 py Val( 2p) 0.85144 0.09549 7 B 1 py Ryd( 3p) 0.00000 0.37188 8 B 1 pz Val( 2p) 0.00000 -0.04547 9 B 1 pz Ryd( 3p) 0.00000 0.43447 10 H 2 S Val( 1S) 1.11008 -0.05747 11 H 2 S Ryd( 2S) 0.00032 0.90034 12 H 3 S Val( 1S) 1.11008 -0.05747 13 H 3 S Ryd( 2S) 0.00032 0.90034 14 H 4 S Val( 1S) 1.11008 -0.05747 15 H 4 S Ryd( 2S) 0.00032 0.90034 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33121 1.99904 2.66976 0.00000 4.66879 H 2 -0.11040 0.00000 1.11008 0.00032 1.11040 H 3 -0.11040 0.00000 1.11008 0.00032 1.11040 H 4 -0.11040 0.00000 1.11008 0.00032 1.11040 ======================================================================= * 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 7.99455 0.00545 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99904 ( 99.952% of 2) Valence Lewis 5.99552 ( 99.925% of 6) ================== ============================ Total Lewis 7.99455 ( 99.932% of 8) ----------------------------------------------------- Valence non-Lewis 0.00448 ( 0.056% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00545 ( 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 0.0000 0.0000 0.8165 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 0.7071 0.0000 -0.4082 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 0.5774 0.0000 -0.7071 0.0000 -0.4082 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 0.0000 0.0000 0.8165 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 0.7071 0.0000 -0.4082 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 0.5774 0.0000 -0.7071 0.0000 -0.4082 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 -0.43694 2. BD ( 1) B 1 - H 3 1.99851 -0.43694 3. BD ( 1) B 1 - H 4 1.99851 -0.43694 4. CR ( 1) B 1 1.99904 -6.64523 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67706 6. RY*( 1) B 1 0.00000 0.37188 7. RY*( 2) B 1 0.00000 0.37188 8. RY*( 3) B 1 0.00000 -0.04547 9. RY*( 4) B 1 0.00000 0.43447 10. RY*( 1) H 2 0.00032 0.90035 11. RY*( 1) H 3 0.00032 0.90035 12. RY*( 1) H 4 0.00032 0.90035 13. BD*( 1) B 1 - H 2 0.00149 0.41070 14. BD*( 1) B 1 - H 3 0.00149 0.41070 15. BD*( 1) B 1 - H 4 0.00149 0.41070 ------------------------------- Total Lewis 7.99455 ( 99.9319%) Valence non-Lewis 0.00448 ( 0.0560%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP80|SP|RB3LYP|3-21G|B1H3|NHT10|11-Oct-2012|0||# b3lyp/ 3-21g pop=(nbo,full) geom=connectivity||BH3 Optimistation MO||0,1|B,0, 0.,0.,0.|H,0,0.,1.19452723,0.|H,0,-1.03449093,-0.59726362,0.|H,0,1.034 49093,-0.59726362,0.||Version=EM64W-G09RevC.01|State=1-A1'|HF=-26.4622 643|RMSD=2.664e-009|Dipole=0.,0.,0.|Quadrupole=-0.508948,-0.508948,1.0 17896,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. 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 Thu Oct 11 15:58:03 2012.