Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8456. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\mwb11\3rdyearlab\BH3optENERGYMOb3lyp6-31G.chk Default route: MaxDisk=10GB ---------------------------------------------- # 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=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19232 0. H 1.03258 -0.59616 0. H -1.03258 -0.59616 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 1.192318 0.000000 3 1 0 1.032578 -0.596159 0.000000 4 1 0 -1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192318 0.000000 3 H 1.192318 2.065156 0.000000 4 H 1.192318 2.065156 2.065156 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 1.192318 0.000000 3 1 0 1.032578 -0.596159 0.000000 4 1 0 -1.032578 -0.596159 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1561961 235.1561961 117.5780980 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 0 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 2 symmetry adapted cartesian basis functions of B2 symmetry. 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. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260543258 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 4.50D-02 NBF= 9 0 4 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 9 0 4 2 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=887266. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6059579016 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0062 ********************************************************************** 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 -- -6.76573 -0.51548 -0.35311 -0.35311 Alpha virt. eigenvalues -- -0.06810 0.16686 0.17983 0.17983 0.38564 Alpha virt. eigenvalues -- 0.38564 0.44261 0.48768 0.95418 1.00990 Alpha virt. eigenvalues -- 1.00990 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.76573 -0.51548 -0.35311 -0.35311 -0.06810 1 1 B 1S 0.99478 -0.20053 0.00000 0.00000 0.00000 2 2S 0.03637 0.34955 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41650 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41650 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.49014 6 3S -0.02293 0.27737 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12147 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12147 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61801 10 2 H 1S -0.00153 0.16470 0.00000 0.28696 0.00000 11 2S 0.00474 0.11041 0.00000 0.29285 0.00000 12 3 H 1S -0.00153 0.16470 0.24851 -0.14348 0.00000 13 2S 0.00474 0.11041 0.25362 -0.14643 0.00000 14 4 H 1S -0.00153 0.16470 -0.24851 -0.14348 0.00000 15 2S 0.00474 0.11041 -0.25362 -0.14643 0.00000 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16686 0.17983 0.17983 0.38564 0.38564 1 1 B 1S -0.16968 0.00000 0.00000 0.00000 0.00000 2 2S 0.28041 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.33205 0.00000 -1.01705 4 2PY 0.00000 -0.33205 0.00000 -1.01705 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.59191 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.87852 0.00000 1.41060 8 3PY 0.00000 -1.87852 0.00000 1.41060 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.08066 0.11577 0.00000 -0.22205 0.00000 11 2S -1.27227 1.96208 0.00000 -0.15297 0.00000 12 3 H 1S -0.08066 -0.05788 -0.10026 0.11103 -0.19231 13 2S -1.27227 -0.98104 -1.69921 0.07649 -0.13248 14 4 H 1S -0.08066 -0.05788 0.10026 0.11103 0.19231 15 2S -1.27227 -0.98104 1.69921 0.07649 0.13248 11 12 13 14 15 (A2")--V (A1')--V (A1')--V (E')--V (E')--V Eigenvalues -- 0.44261 0.48768 0.95418 1.00990 1.00990 1 1 B 1S 0.00000 -0.02447 0.06560 0.00000 0.00000 2 2S 0.00000 -1.72611 -1.32227 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.71442 4 2PY 0.00000 0.00000 0.00000 0.71442 0.00000 5 2PZ 1.18162 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.94612 3.01888 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -1.18436 8 3PY 0.00000 0.00000 0.00000 -1.18436 0.00000 9 3PZ -1.12005 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29585 0.72185 -1.12188 0.00000 11 2S 0.00000 -0.43615 -1.32078 1.73889 0.00000 12 3 H 1S 0.00000 -0.29585 0.72185 0.56094 -0.97157 13 2S 0.00000 -0.43615 -1.32078 -0.86944 1.50592 14 4 H 1S 0.00000 -0.29585 0.72185 0.56094 0.97157 15 2S 0.00000 -0.43615 -1.32078 -0.86944 -1.50592 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05959 2 2S -0.06783 0.24701 3 2PX 0.00000 0.00000 0.34695 4 2PY 0.00000 0.00000 0.00000 0.34695 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.15686 0.19224 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10119 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10119 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.06909 0.11503 0.00000 0.23903 0.00000 11 2S -0.03484 0.07753 0.00000 0.24394 0.00000 12 3 H 1S -0.06909 0.11503 0.20701 -0.11952 0.00000 13 2S -0.03484 0.07753 0.21126 -0.12197 0.00000 14 4 H 1S -0.06909 0.11503 -0.20701 -0.11952 0.00000 15 2S -0.03484 0.07753 -0.21126 -0.12197 0.00000 6 7 8 9 10 6 3S 0.15492 7 3PX 0.00000 0.02951 8 3PY 0.00000 0.00000 0.02951 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.09143 0.00000 0.06972 0.00000 0.21894 11 2S 0.06103 0.00000 0.07115 0.00000 0.20442 12 3 H 1S 0.09143 0.06038 -0.03486 0.00000 -0.02809 13 2S 0.06103 0.06162 -0.03557 0.00000 -0.04768 14 4 H 1S 0.09143 -0.06038 -0.03486 0.00000 -0.02809 15 2S 0.06103 -0.06162 -0.03557 0.00000 -0.04768 11 12 13 14 15 11 2S 0.19595 12 3 H 1S -0.04768 0.21894 13 2S -0.06134 0.20442 0.19595 14 4 H 1S -0.04768 -0.02809 -0.04768 0.21894 15 2S -0.06134 -0.04768 -0.06134 0.20442 0.19595 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05959 2 2S -0.01511 0.24701 3 2PX 0.00000 0.00000 0.34695 4 2PY 0.00000 0.00000 0.00000 0.34695 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.03117 0.16298 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06310 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06310 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00205 0.03230 0.00000 0.09632 0.00000 11 2S -0.00375 0.04076 0.00000 0.08845 0.00000 12 3 H 1S -0.00205 0.03230 0.07224 0.02408 0.00000 13 2S -0.00375 0.04076 0.06633 0.02211 0.00000 14 4 H 1S -0.00205 0.03230 0.07224 0.02408 0.00000 15 2S -0.00375 0.04076 0.06633 0.02211 0.00000 6 7 8 9 10 6 3S 0.15492 7 3PX 0.00000 0.02951 8 3PY 0.00000 0.00000 0.02951 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.03094 0.00000 0.03206 0.00000 0.21894 11 2S 0.04211 0.00000 0.04410 0.00000 0.13457 12 3 H 1S 0.03094 0.02405 0.00802 0.00000 -0.00014 13 2S 0.04211 0.03307 0.01102 0.00000 -0.00426 14 4 H 1S 0.03094 0.02405 0.00802 0.00000 -0.00014 15 2S 0.04211 0.03307 0.01102 0.00000 -0.00426 11 12 13 14 15 11 2S 0.19595 12 3 H 1S -0.00426 0.21894 13 2S -0.01796 0.13457 0.19595 14 4 H 1S -0.00426 -0.00014 -0.00426 0.21894 15 2S -0.01796 -0.00426 -0.01796 0.13457 0.19595 Gross orbital populations: 1 1 1 B 1S 1.99591 2 2S 0.61406 3 2PX 0.68720 4 2PY 0.68720 5 2PZ 0.00000 6 3S 0.50588 7 3PX 0.20685 8 3PY 0.20685 9 3PZ 0.00000 10 2 H 1S 0.53428 11 2S 0.49774 12 3 H 1S 0.53428 13 2S 0.49774 14 4 H 1S 0.53428 15 2S 0.49774 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.700244 0.401238 0.401238 0.401238 2 H 0.401238 0.684032 -0.026628 -0.026628 3 H 0.401238 -0.026628 0.684032 -0.026628 4 H 0.401238 -0.026628 -0.026628 0.684032 Mulliken charges: 1 1 B 0.096043 2 H -0.032014 3 H -0.032014 4 H -0.032014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.9599 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= -9.0993 YY= -9.0993 ZZ= -6.9936 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7019 YY= -0.7019 ZZ= 1.4038 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0057 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0057 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.7530 YYYY= -22.7530 ZZZZ= -6.5891 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5843 XXZZ= -5.0524 YYZZ= -5.0524 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426054325797D+00 E-N=-7.552773008690D+01 KE= 2.644251700901D+01 Symmetry A1 KE= 2.498359286812D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 1.458924140881D+00 Symmetry B2 KE= 2.261332681150D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.765726 10.848566 2 (A1')--O -0.515483 0.913768 3 (E')--O -0.353106 0.729462 4 (E')--O -0.353106 0.729462 5 (A2")--V -0.068105 0.644416 6 (A1')--V 0.166865 0.955523 7 (E')--V 0.179833 0.641706 8 (E')--V 0.179833 0.641706 9 (E')--V 0.385638 1.290885 10 (E')--V 0.385638 1.290885 11 (A2")--V 0.442611 1.580334 12 (A1')--V 0.487683 1.162234 13 (A1')--V 0.954185 2.408105 14 (E')--V 1.009902 2.447795 15 (E')--V 1.009902 2.447795 Total kinetic energy from orbitals= 2.644251700901D+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: Title Card Required Storage needed: 789 in NPA, 970 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99954 -6.68337 2 B 1 S Val( 2S) 0.98280 -0.10165 3 B 1 S Ryd( 3S) 0.00000 0.53891 4 B 1 px Val( 2p) 0.86959 0.09918 5 B 1 px Ryd( 3p) 0.00000 0.37499 6 B 1 py Val( 2p) 0.86959 0.09918 7 B 1 py Ryd( 3p) 0.00000 0.37499 8 B 1 pz Val( 2p) 0.00000 -0.04049 9 B 1 pz Ryd( 3p) 0.00000 0.41499 10 H 2 S Val( 1S) 1.09267 -0.04294 11 H 2 S Ryd( 2S) 0.00015 0.73289 12 H 3 S Val( 1S) 1.09267 -0.04294 13 H 3 S Ryd( 2S) 0.00015 0.73289 14 H 4 S Val( 1S) 1.09267 -0.04294 15 H 4 S Ryd( 2S) 0.00015 0.73289 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.27849 1.99954 2.72197 0.00000 4.72151 H 2 -0.09283 0.00000 1.09267 0.00015 1.09283 H 3 -0.09283 0.00000 1.09267 0.00015 1.09283 H 4 -0.09283 0.00000 1.09267 0.00015 1.09283 ======================================================================= * Total * 0.00000 1.99954 6.00000 0.00046 8.00000 Natural Population -------------------------------------------------------- Core 1.99954 ( 99.9770% 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 7.99524 0.00476 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99954 ( 99.977% of 2) Valence Lewis 5.99570 ( 99.928% of 6) ================== ============================ Total Lewis 7.99524 ( 99.940% of 8) ----------------------------------------------------- Valence non-Lewis 0.00430 ( 0.054% of 8) Rydberg non-Lewis 0.00046 ( 0.006% of 8) ================== ============================ Total non-Lewis 0.00476 ( 0.060% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99857) BD ( 1) B 1 - H 2 ( 45.36%) 0.6735* 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 ( 54.64%) 0.7392* H 2 s(100.00%) 1.0000 0.0001 2. (1.99857) BD ( 1) B 1 - H 3 ( 45.36%) 0.6735* 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 ( 54.64%) 0.7392* H 3 s(100.00%) 1.0000 0.0001 3. (1.99857) BD ( 1) B 1 - H 4 ( 45.36%) 0.6735* 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 ( 54.64%) 0.7392* 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. (0.00143) BD*( 1) B 1 - H 2 ( 54.64%) 0.7392* 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 ( 45.36%) -0.6735* H 2 s(100.00%) 1.0000 0.0001 14. (0.00143) BD*( 1) B 1 - H 3 ( 54.64%) 0.7392* 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 ( 45.36%) -0.6735* H 3 s(100.00%) 1.0000 0.0001 15. (0.00143) BD*( 1) B 1 - H 4 ( 54.64%) 0.7392* 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 ( 45.36%) -0.6735* 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 0.70 7.42 0.064 4. CR ( 1) B 1 / 11. RY*( 1) H 3 0.70 7.42 0.064 4. CR ( 1) B 1 / 12. RY*( 1) H 4 0.70 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 1.99857 -0.43349 2. BD ( 1) B 1 - H 3 1.99857 -0.43349 3. BD ( 1) B 1 - H 4 1.99857 -0.43349 4. CR ( 1) B 1 1.99954 -6.68335 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.53891 6. RY*( 1) B 1 0.00000 0.37499 7. RY*( 2) B 1 0.00000 0.37499 8. RY*( 3) B 1 0.00000 -0.04049 9. RY*( 4) B 1 0.00000 0.41499 10. RY*( 1) H 2 0.00015 0.73286 11. RY*( 1) H 3 0.00015 0.73286 12. RY*( 1) H 4 0.00015 0.73286 13. BD*( 1) B 1 - H 2 0.00143 0.42280 14. BD*( 1) B 1 - H 3 0.00143 0.42280 15. BD*( 1) B 1 - H 4 0.00143 0.42280 ------------------------------- Total Lewis 7.99524 ( 99.9405%) Valence non-Lewis 0.00430 ( 0.0537%) Rydberg non-Lewis 0.00046 ( 0.0058%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-267|SP|RB3LYP|6-31G|B1H3|MWB11|24-Feb-2014| 0||# b3lyp/6-31g pop=(nbo,full) geom=connectivity||Title Card Required ||0,1|B,0,0.,0.,0.|H,0,0.,1.19231823,0.|H,0,1.03257788,-0.59615911,0.| H,0,-1.03257788,-0.59615911,0.||Version=EM64W-G09RevD.01|State=1-A1'|H F=-26.6059579|RMSD=1.760e-009|Dipole=0.,0.,0.|Quadrupole=-0.5218519,-0 .5218519,1.0437039,0.,0.,0.|PG=D03H [O(B1),3C2(H1)]||@ Discoveries are often made by not following instructions, by going off the main road, by trying the untried. -- Frank Tyger 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 Feb 24 16:35:30 2014.