Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72229/Gau-19175.inp -scrdir=/home/scan-user-1/run/72229/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19176. 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. 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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: EM64L-G09RevC.01 23-Sep-2011 19-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3854359.cx1b/rwf ---------------------------------------------- # 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 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19349 0. H -1.03359 -0.59674 0. H 1.03359 -0.59674 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 1.193490 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 1.193490 2.067185 0.000000 4 H 1.193490 2.067185 2.067185 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 1.193490 0.000000 3 1 0 1.033592 -0.596745 0.000000 4 1 0 -1.033592 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6947904 234.6947904 117.3473952 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 7.4187653276 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) = -26.4622633798 A.U. after 9 cycles Convg = 0.2686D-08 -V/T = 2.0128 ********************************************************************** 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 -- -6.73023 -0.51778 -0.35689 -0.35689 Alpha virt. eigenvalues -- -0.07455 0.18879 0.18879 0.19236 0.40227 Alpha virt. eigenvalues -- 0.40227 0.46368 0.60743 1.09410 1.14318 Alpha virt. eigenvalues -- 1.14318 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.73023 -0.51778 -0.35689 -0.35689 -0.07455 1 1 B 1S 0.98593 -0.20032 0.00000 0.00000 0.00000 2 2S 0.09752 0.24630 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.38568 0.00000 4 2PY 0.00000 0.00000 0.38568 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45119 6 3S -0.05569 0.43213 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.18782 0.00000 8 3PY 0.00000 0.00000 0.18782 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67772 10 2 H 1S -0.00560 0.15398 0.25887 0.00000 0.00000 11 2S 0.01302 0.10226 0.30217 0.00000 0.00000 12 3 H 1S -0.00560 0.15398 -0.12943 0.22418 0.00000 13 2S 0.01302 0.10226 -0.15108 0.26168 0.00000 14 4 H 1S -0.00560 0.15398 -0.12943 -0.22418 0.00000 15 2S 0.01302 0.10226 -0.15108 -0.26168 0.00000 6 7 8 9 10 (E')--V (E')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.18879 0.18879 0.19236 0.40227 0.40227 1 1 B 1S 0.00000 0.00000 -0.16002 0.00000 0.00000 2 2S 0.00000 0.00000 0.16655 0.00000 0.00000 3 2PX 0.00000 0.24759 0.00000 0.00000 1.03251 4 2PY 0.24759 0.00000 0.00000 1.03251 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.66537 0.00000 0.00000 7 3PX 0.00000 1.93303 0.00000 0.00000 -1.00419 8 3PY 1.93303 0.00000 0.00000 -1.00419 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.11828 0.00000 -0.09406 0.13785 0.00000 11 2S -1.81973 0.00000 -1.27332 -0.09428 0.00000 12 3 H 1S 0.05914 -0.10243 -0.09406 -0.06892 0.11938 13 2S 0.90987 -1.57593 -1.27332 0.04714 -0.08165 14 4 H 1S 0.05914 0.10243 -0.09406 -0.06892 -0.11938 15 2S 0.90987 1.57593 -1.27332 0.04714 0.08165 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.46368 0.60743 1.09410 1.14318 1.14318 1 1 B 1S 0.00000 0.02252 0.08360 0.00000 0.00000 2 2S 0.00000 -1.41071 -0.92414 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.50067 4 2PY 0.00000 0.00000 0.00000 0.50067 0.00000 5 2PZ 1.11041 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85870 2.50988 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.05413 8 3PY 0.00000 0.00000 0.00000 -1.05413 0.00000 9 3PZ -0.98857 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29627 0.70898 -1.12796 0.00000 11 2S 0.00000 -0.12669 -1.26556 1.69187 0.00000 12 3 H 1S 0.00000 -0.29627 0.70898 0.56398 -0.97684 13 2S 0.00000 -0.12669 -1.26556 -0.84594 1.46520 14 4 H 1S 0.00000 -0.29627 0.70898 0.56398 0.97684 15 2S 0.00000 -0.12669 -1.26556 -0.84594 -1.46520 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02439 2 2S 0.09362 0.14035 3 2PX 0.00000 0.00000 0.29750 4 2PY 0.00000 0.00000 0.00000 0.29750 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28294 0.20201 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14488 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14488 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07273 0.07476 0.00000 0.19968 0.00000 11 2S -0.01530 0.05292 0.00000 0.23308 0.00000 12 3 H 1S -0.07273 0.07476 0.17293 -0.09984 0.00000 13 2S -0.01530 0.05292 0.20185 -0.11654 0.00000 14 4 H 1S -0.07273 0.07476 -0.17293 -0.09984 0.00000 15 2S -0.01530 0.05292 -0.20185 -0.11654 0.00000 6 7 8 9 10 6 3S 0.37967 7 3PX 0.00000 0.07056 8 3PY 0.00000 0.00000 0.07056 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13370 0.00000 0.09724 0.00000 0.18150 11 2S 0.08693 0.00000 0.11351 0.00000 0.18779 12 3 H 1S 0.13370 0.08421 -0.04862 0.00000 -0.01953 13 2S 0.08693 0.09830 -0.05675 0.00000 -0.04687 14 4 H 1S 0.13370 -0.08421 -0.04862 0.00000 -0.01953 15 2S 0.08693 -0.09830 -0.05675 0.00000 -0.04687 11 12 13 14 15 11 2S 0.20386 12 3 H 1S -0.04687 0.18150 13 2S -0.07005 0.18779 0.20386 14 4 H 1S -0.04687 -0.01953 -0.04687 0.18150 15 2S -0.07005 -0.04687 -0.07005 0.18779 0.20386 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02439 2 2S 0.01712 0.14035 3 2PX 0.00000 0.00000 0.29750 4 2PY 0.00000 0.00000 0.00000 0.29750 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04919 0.15662 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 -0.00114 0.01649 0.00000 0.07016 0.00000 11 2S -0.00143 0.02466 0.00000 0.08126 0.00000 12 3 H 1S -0.00114 0.01649 0.05262 0.01754 0.00000 13 2S -0.00143 0.02466 0.06095 0.02032 0.00000 14 4 H 1S -0.00114 0.01649 0.05262 0.01754 0.00000 15 2S -0.00143 0.02466 0.06095 0.02032 0.00000 6 7 8 9 10 6 3S 0.37967 7 3PX 0.00000 0.07056 8 3PY 0.00000 0.00000 0.07056 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04051 0.00000 0.04095 0.00000 0.18150 11 2S 0.05800 0.00000 0.07175 0.00000 0.12129 12 3 H 1S 0.04051 0.03071 0.01024 0.00000 -0.00003 13 2S 0.05800 0.05381 0.01794 0.00000 -0.00302 14 4 H 1S 0.04051 0.03071 0.01024 0.00000 -0.00003 15 2S 0.05800 0.05381 0.01794 0.00000 -0.00302 11 12 13 14 15 11 2S 0.20386 12 3 H 1S -0.00302 0.18150 13 2S -0.01731 0.12129 0.20386 14 4 H 1S -0.00302 -0.00003 -0.00302 0.18150 15 2S -0.01731 -0.00302 -0.01731 0.12129 0.20386 Gross orbital populations: 1 1 1 B 1S 1.98463 2 2S 0.43755 3 2PX 0.60450 4 2PY 0.60450 5 2PZ 0.00000 6 3S 0.78263 7 3PX 0.31948 8 3PY 0.31948 9 3PZ 0.00000 10 2 H 1S 0.46368 11 2S 0.51873 12 3 H 1S 0.46368 13 2S 0.51873 14 4 H 1S 0.46368 15 2S 0.51873 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849082 0.401227 0.401227 0.401227 2 H 0.401227 0.627952 -0.023383 -0.023383 3 H 0.401227 -0.023383 0.627952 -0.023383 4 H 0.401227 -0.023383 -0.023383 0.627952 Mulliken atomic charges: 1 1 B -0.052762 2 H 0.017587 3 H 0.017587 4 H 0.017587 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): = 34.5012 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= -9.3114 YY= -9.3114 ZZ= -7.2571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6847 ZZ= 1.3695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0771 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0771 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5184 YYYY= -23.5184 ZZZZ= -7.4069 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8395 XXZZ= -5.3410 YYZZ= -5.3410 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418765327635D+00 E-N=-7.497707071881D+01 KE= 2.612664805611D+01 Symmetry A1 KE= 2.468419471783D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.442453338285D+00 Symmetry B2 KE= 2.255583242579D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.730231 10.744845 2 (A1')--O -0.517779 0.876026 3 (E')--O -0.356895 0.721227 4 (E')--O -0.356895 0.721227 5 (A2")--V -0.074545 0.626715 6 (E')--V 0.188793 0.627532 7 (E')--V 0.188793 0.627532 8 (A1')--V 0.192359 0.968121 9 (E')--V 0.402271 1.451696 10 (E')--V 0.402271 1.451696 11 (A2")--V 0.463683 1.622046 12 (A1')--V 0.607426 1.415017 13 (A1')--V 1.094100 2.508171 14 (E')--V 1.143182 2.502068 15 (E')--V 1.143182 2.502068 Total kinetic energy from orbitals= 2.612664805611D+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 optimisation Storage needed: 789 in NPA, 970 in NBO ( 917503888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99903 -6.64475 2 B 1 S Val( 2S) 0.96608 -0.09627 3 B 1 S Ryd( 3S) 0.00000 0.67666 4 B 1 px Val( 2p) 0.85164 0.09607 5 B 1 px Ryd( 3p) 0.00000 0.37177 6 B 1 py Val( 2p) 0.85164 0.09607 7 B 1 py Ryd( 3p) 0.00000 0.37177 8 B 1 pz Val( 2p) 0.00000 -0.04532 9 B 1 pz Ryd( 3p) 0.00000 0.43446 10 H 2 S Val( 1S) 1.11021 -0.05706 11 H 2 S Ryd( 2S) 0.00032 0.90015 12 H 3 S Val( 1S) 1.11021 -0.05706 13 H 3 S Ryd( 2S) 0.00032 0.90015 14 H 4 S Val( 1S) 1.11021 -0.05706 15 H 4 S Ryd( 2S) 0.00032 0.90015 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33161 1.99903 2.66935 0.00000 4.66839 H 2 -0.11054 0.00000 1.11021 0.00032 1.11054 H 3 -0.11054 0.00000 1.11021 0.00032 1.11054 H 4 -0.11054 0.00000 1.11021 0.00032 1.11054 ======================================================================= * Total * 0.00000 1.99903 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99903 ( 99.9517% 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 7.99463 0.00537 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99903 ( 99.952% of 2) Valence Lewis 5.99559 ( 99.927% of 6) ================== ============================ Total Lewis 7.99463 ( 99.933% of 8) ----------------------------------------------------- Valence non-Lewis 0.00441 ( 0.055% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00537 ( 0.067% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99853) BD ( 1) B 1 - H 2 ( 44.48%) 0.6669* 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 ( 55.52%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99853) BD ( 1) B 1 - H 3 ( 44.48%) 0.6669* 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 ( 55.52%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99853) BD ( 1) B 1 - H 4 ( 44.48%) 0.6669* 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 ( 55.52%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99903) 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. (0.00147) BD*( 1) B 1 - H 2 ( 55.52%) 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 ( 44.48%) -0.6669* H 2 s(100.00%) 1.0000 0.0000 14. (0.00147) BD*( 1) B 1 - H 3 ( 55.52%) 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 ( 44.48%) -0.6669* H 3 s(100.00%) 1.0000 0.0000 15. (0.00147) BD*( 1) B 1 - H 4 ( 55.52%) 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 ( 44.48%) -0.6669* 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 7.54 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.54 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.54 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 1.99853 -0.43712 2. BD ( 1) B 1 - H 3 1.99853 -0.43712 3. BD ( 1) B 1 - H 4 1.99853 -0.43712 4. CR ( 1) B 1 1.99903 -6.64476 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67666 6. RY*( 1) B 1 0.00000 0.37177 7. RY*( 2) B 1 0.00000 0.37177 8. RY*( 3) B 1 0.00000 -0.04532 9. RY*( 4) B 1 0.00000 0.43446 10. RY*( 1) H 2 0.00032 0.90016 11. RY*( 1) H 3 0.00032 0.90016 12. RY*( 1) H 4 0.00032 0.90016 13. BD*( 1) B 1 - H 2 0.00147 0.41201 14. BD*( 1) B 1 - H 3 0.00147 0.41201 15. BD*( 1) B 1 - H 4 0.00147 0.41201 ------------------------------- Total Lewis 7.99463 ( 99.9329%) Valence non-Lewis 0.00441 ( 0.0551%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-18-1\SP\RB3LYP\3-21G\B1H3\SCAN-USER-1\19-Feb-2013\0\\# b3lyp/3-21g pop=(nbo,full) geom=connectivity\\BH3 optimisation\\0,1\B ,0,0.,0.,0.\H,0,0.,1.19348969,0.\H,0,-1.03359239,-0.59674485,0.\H,0,1. 03359239,-0.59674485,0.\\Version=EM64L-G09RevC.01\State=1-A1'\HF=-26.4 622634\RMSD=2.686e-09\Dipole=0.,0.,0.\Quadrupole=-0.5090944,-0.5090944 ,1.0181888,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 16.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 19 15:35:33 2013.