Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/53708/Gau-24216.inp -scrdir=/home/scan-user-1/run/53708/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24217. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 30-Jan-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.645952.cx1b/rwf ---------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=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_energymo ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 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: 6-31G (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, 34 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= 50 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= 1.27D-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 (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) = -26.6059574534 A.U. after 9 cycles Convg = 0.1732D-08 -V/T = 2.0064 ********************************************************************** 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 -- -6.76641 -0.51516 -0.35290 -0.35290 Alpha virt. eigenvalues -- -0.06821 0.16589 0.17928 0.17928 0.38600 Alpha virt. eigenvalues -- 0.38600 0.44242 0.48833 0.95223 1.00812 Alpha virt. eigenvalues -- 1.00812 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.76641 -0.51516 -0.35290 -0.35290 -0.06821 1 1 B 1S 0.99478 -0.20041 0.00000 0.00000 0.00000 2 2S 0.03635 0.34949 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.41612 0.00000 4 2PY 0.00000 0.00000 0.41612 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49027 6 3S -0.02289 0.27814 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12168 0.00000 8 3PY 0.00000 0.00000 0.12168 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61790 10 2 H 1S -0.00153 0.16451 0.28680 0.00000 0.00000 11 2S 0.00473 0.11050 0.29327 0.00000 0.00000 12 3 H 1S -0.00153 0.16451 -0.14340 0.24837 0.00000 13 2S 0.00473 0.11050 -0.14663 0.25398 0.00000 14 4 H 1S -0.00153 0.16451 -0.14340 -0.24837 0.00000 15 2S 0.00473 0.11050 -0.14663 -0.25398 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16589 0.17928 0.17928 0.38600 0.38600 1 1 B 1S -0.16993 0.00000 0.00000 0.00000 0.00000 2 2S 0.28033 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.33374 0.00000 0.00000 -1.01808 4 2PY 0.00000 0.00000 -0.33374 -1.01808 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57789 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.87135 0.00000 0.00000 1.41570 8 3PY 0.00000 0.00000 -1.87135 1.41570 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08129 0.00000 0.11582 -0.22164 0.00000 11 2S -1.26655 0.00000 1.95479 -0.15864 0.00000 12 3 H 1S -0.08129 -0.10030 -0.05791 0.11082 -0.19194 13 2S -1.26655 -1.69290 -0.97739 0.07932 -0.13739 14 4 H 1S -0.08129 0.10030 -0.05791 0.11082 0.19194 15 2S -1.26655 1.69290 -0.97739 0.07932 0.13739 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.44242 0.48833 0.95223 1.00812 1.00812 1 1 B 1S 0.00000 -0.02442 0.06535 0.00000 0.00000 2 2S 0.00000 -1.72782 -1.31993 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.71091 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.71091 5 2PZ 1.18157 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94086 3.01155 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.18055 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -1.18055 9 3PZ -1.12012 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29612 0.72112 0.00000 -1.12119 11 2S 0.00000 -0.43387 -1.31877 0.00000 1.73596 12 3 H 1S 0.00000 -0.29612 0.72112 -0.97098 0.56059 13 2S 0.00000 -0.43387 -1.31877 1.50339 -0.86798 14 4 H 1S 0.00000 -0.29612 0.72112 0.97098 0.56059 15 2S 0.00000 -0.43387 -1.31877 -1.50339 -0.86798 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05951 2 2S -0.06777 0.24692 3 2PX 0.00000 0.00000 0.34631 4 2PY 0.00000 0.00000 0.00000 0.34631 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15702 0.19274 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10126 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10126 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06897 0.11488 0.00000 0.23868 0.00000 11 2S -0.03488 0.07758 0.00000 0.24406 0.00000 12 3 H 1S -0.06897 0.11488 0.20670 -0.11934 0.00000 13 2S -0.03488 0.07758 0.21137 -0.12203 0.00000 14 4 H 1S -0.06897 0.11488 -0.20670 -0.11934 0.00000 15 2S -0.03488 0.07758 -0.21137 -0.12203 0.00000 6 7 8 9 10 6 3S 0.15577 7 3PX 0.00000 0.02961 8 3PY 0.00000 0.00000 0.02961 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09158 0.00000 0.06979 0.00000 0.21864 11 2S 0.06125 0.00000 0.07137 0.00000 0.20456 12 3 H 1S 0.09158 0.06044 -0.03490 0.00000 -0.02812 13 2S 0.06125 0.06181 -0.03568 0.00000 -0.04776 14 4 H 1S 0.09158 -0.06044 -0.03490 0.00000 -0.02812 15 2S 0.06125 -0.06181 -0.03568 0.00000 -0.04776 11 12 13 14 15 11 2S 0.19647 12 3 H 1S -0.04776 0.21864 13 2S -0.06154 0.20456 0.19647 14 4 H 1S -0.04776 -0.02812 -0.04776 0.21864 15 2S -0.06154 -0.04776 -0.06154 0.20456 0.19647 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05951 2 2S -0.01510 0.24692 3 2PX 0.00000 0.00000 0.34631 4 2PY 0.00000 0.00000 0.00000 0.34631 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03120 0.16341 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06315 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06315 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00202 0.03212 0.00000 0.09587 0.00000 11 2S -0.00374 0.04070 0.00000 0.08846 0.00000 12 3 H 1S -0.00202 0.03212 0.07190 0.02397 0.00000 13 2S -0.00374 0.04070 0.06635 0.02212 0.00000 14 4 H 1S -0.00202 0.03212 0.07190 0.02397 0.00000 15 2S -0.00374 0.04070 0.06635 0.02212 0.00000 6 7 8 9 10 6 3S 0.15577 7 3PX 0.00000 0.02961 8 3PY 0.00000 0.00000 0.02961 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03093 0.00000 0.03209 0.00000 0.21864 11 2S 0.04220 0.00000 0.04426 0.00000 0.13466 12 3 H 1S 0.03093 0.02407 0.00802 0.00000 -0.00014 13 2S 0.04220 0.03319 0.01106 0.00000 -0.00424 14 4 H 1S 0.03093 0.02407 0.00802 0.00000 -0.00014 15 2S 0.04220 0.03319 0.01106 0.00000 -0.00424 11 12 13 14 15 11 2S 0.19647 12 3 H 1S -0.00424 0.21864 13 2S -0.01794 0.13466 0.19647 14 4 H 1S -0.00424 -0.00014 -0.00424 0.21864 15 2S -0.01794 -0.00424 -0.01794 0.13466 0.19647 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61370 3 2PX 0.68595 4 2PY 0.68595 5 2PZ 0.00000 6 3S 0.50737 7 3PX 0.20728 8 3PY 0.20728 9 3PZ 0.00000 10 2 H 1S 0.53352 11 2S 0.49866 12 3 H 1S 0.53352 13 2S 0.49866 14 4 H 1S 0.53352 15 2S 0.49866 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700845 0.400867 0.400867 0.400867 2 H 0.400867 0.684427 -0.026555 -0.026555 3 H 0.400867 -0.026555 0.684427 -0.026555 4 H 0.400867 -0.026555 -0.026555 0.684427 Mulliken atomic charges: 1 1 B 0.096553 2 H -0.032184 3 H -0.032184 4 H -0.032184 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): = 34.0346 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= -9.1074 YY= -9.1074 ZZ= -7.0018 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4037 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0042 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0042 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.8284 YYYY= -22.8284 ZZZZ= -6.6034 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.6095 XXZZ= -5.0687 YYZZ= -5.0687 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412321551741D+00 E-N=-7.549480336979D+01 KE= 2.643584588925D+01 Symmetry A1 KE= 2.497923468466D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.456611204597D+00 Symmetry B2 KE= 2.257897346798D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.766414 10.848694 2 (A1')--O -0.515156 0.912618 3 (E')--O -0.352896 0.728306 4 (E')--O -0.352896 0.728306 5 (A2")--V -0.068207 0.644555 6 (A1')--V 0.165889 0.956845 7 (E')--V 0.179277 0.643036 8 (E')--V 0.179277 0.643036 9 (E')--V 0.386001 1.292003 10 (E')--V 0.386001 1.292003 11 (A2")--V 0.442417 1.580195 12 (A1')--V 0.488326 1.163519 13 (A1')--V 0.952235 2.403410 14 (E')--V 1.008115 2.443422 15 (E')--V 1.008115 2.443422 Total kinetic energy from orbitals= 2.643584588925D+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_energymo 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) 1.99954 -6.68445 2 B 1 S Val( 2S) 0.98422 -0.10353 3 B 1 S Ryd( 3S) 0.00000 0.53937 4 B 1 px Val( 2p) 0.86919 0.09791 5 B 1 px Ryd( 3p) 0.00000 0.37523 6 B 1 py Val( 2p) 0.86919 0.09791 7 B 1 py Ryd( 3p) 0.00000 0.37523 8 B 1 pz Val( 2p) 0.00000 -0.04078 9 B 1 pz Ryd( 3p) 0.00000 0.41499 10 H 2 S Val( 1S) 1.09247 -0.04390 11 H 2 S Ryd( 2S) 0.00015 0.73330 12 H 3 S Val( 1S) 1.09247 -0.04390 13 H 3 S Ryd( 2S) 0.00015 0.73330 14 H 4 S Val( 1S) 1.09247 -0.04390 15 H 4 S Ryd( 2S) 0.00015 0.73330 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27786 1.99954 2.72260 0.00000 4.72214 H 2 -0.09262 0.00000 1.09247 0.00015 1.09262 H 3 -0.09262 0.00000 1.09247 0.00015 1.09262 H 4 -0.09262 0.00000 1.09247 0.00015 1.09262 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9771% of 2) Valence 6.00000 ( 99.9999% of 6) Natural Minimal Basis 7.99954 ( 99.9942% of 8) Natural Rydberg Basis 0.00046 ( 0.0058% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.74) H 2 1S( 1.09) H 3 1S( 1.09) H 4 1S( 1.09) 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 7.99510 0.00490 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99556 ( 99.926% of 6) ================== ============================ Total Lewis 7.99510 ( 99.939% of 8) ----------------------------------------------------- Valence non-Lewis 0.00444 ( 0.055% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00490 ( 0.061% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99852) BD ( 1) B 1 - H 2 ( 45.37%) 0.6736* 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 ( 54.63%) 0.7391* H 2 s(100.00%) 1.0000 0.0001 2. (1.99852) BD ( 1) B 1 - H 3 ( 45.37%) 0.6736* 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 ( 54.63%) 0.7391* H 3 s(100.00%) 1.0000 0.0001 3. (1.99852) BD ( 1) B 1 - H 4 ( 45.37%) 0.6736* 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 ( 54.63%) 0.7391* H 4 s(100.00%) 1.0000 0.0001 4. (1.99954) 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. (0.00015) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 11. (0.00015) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 12. (0.00015) RY*( 1) H 4 s(100.00%) -0.0001 1.0000 13. (0.00148) BD*( 1) B 1 - H 2 ( 54.63%) 0.7391* 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 ( 45.37%) -0.6736* H 2 s(100.00%) 1.0000 0.0001 14. (0.00148) BD*( 1) B 1 - H 3 ( 54.63%) 0.7391* 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 ( 45.37%) -0.6736* H 3 s(100.00%) 1.0000 0.0001 15. (0.00148) BD*( 1) B 1 - H 4 ( 54.63%) 0.7391* 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 ( 45.37%) -0.6736* H 4 s(100.00%) 1.0000 0.0001 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 0.69 7.42 0.064 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.69 7.42 0.064 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.69 7.42 0.064 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99852 -0.43309 2. BD ( 1) B 1 - H 3 1.99852 -0.43309 3. BD ( 1) B 1 - H 4 1.99852 -0.43309 4. CR ( 1) B 1 1.99954 -6.68443 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53937 6. RY*( 1) B 1 0.00000 0.37523 7. RY*( 2) B 1 0.00000 0.37523 8. RY*( 3) B 1 0.00000 -0.04078 9. RY*( 4) B 1 0.00000 0.41499 10. RY*( 1) H 2 0.00015 0.73328 11. RY*( 1) H 3 0.00015 0.73328 12. RY*( 1) H 4 0.00015 0.73328 13. BD*( 1) B 1 - H 2 0.00148 0.41997 14. BD*( 1) B 1 - H 3 0.00148 0.41997 15. BD*( 1) B 1 - H 4 0.00148 0.41997 ------------------------------- Total Lewis 7.99510 ( 99.9387%) Valence non-Lewis 0.00444 ( 0.0555%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-7-36-1\SP\RB3LYP\6-31G\B1H3\SCAN-USER-1\30-Jan-2012\0\\# b3lyp/6-31g pop=(nbo,full) geom=connectivity\\bh3_energymo\\0,1\B,0,0. ,0.,0.\H,0,0.,1.19452723,0.\H,0,1.03449093,-0.59726362,0.\H,0,-1.03449 093,-0.59726362,0.\\Version=EM64L-G09RevB.01\State=1-A1'\HF=-26.605957 5\RMSD=1.732e-09\Dipole=0.,0.,0.\Quadrupole=-0.5218126,-0.5218126,1.04 36252,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ WHAT WE HAVE LEARNED IS LIKE A HANDFUL OF EARTH; WHAT WE HAVE YET TO LEARN IS LIKE THE WHOLE WORLD. -- AVVAYIAR Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 30 14:56:31 2012.