Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72971/Gau-9560.inp -scrdir=/home/scan-user-1/run/72971/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9561. 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. 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 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 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3912396.cx1b/rwf --------------------------------------------------- # b3lyp/6-31g(d,p) 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=6,7=101,11=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 MO ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0. H 0. 1.19188 0. H 1.0322 -0.59594 0. H -1.0322 -0.59594 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 1.191885 0.000000 3 1 0 1.032203 -0.595942 0.000000 4 1 0 -1.032203 -0.595942 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.191885 0.000000 3 H 1.191885 2.064405 0.000000 4 H 1.191885 2.064405 2.064405 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 1.191885 0.000000 3 1 0 -1.032203 -0.595942 0.000000 4 1 0 1.032203 -0.595942 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3271817 235.3271817 117.6635908 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4287536330 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 8 5 NBsUse= 30 1.00D-06 NBFU= 15 2 8 5 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') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') 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=1020727. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153233545 A.U. after 9 cycles Convg = 0.1332D-08 -V/T = 2.0112 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77126 -0.51260 -0.35084 -0.35084 Alpha virt. eigenvalues -- -0.06604 0.16858 0.17939 0.17939 0.38109 Alpha virt. eigenvalues -- 0.38109 0.44417 0.47373 0.90348 0.90348 Alpha virt. eigenvalues -- 0.91330 1.17085 1.17085 1.57638 1.62107 Alpha virt. eigenvalues -- 1.62107 2.00617 2.21215 2.39277 2.39277 Alpha virt. eigenvalues -- 2.55289 2.55289 3.00277 3.24587 3.24587 Alpha virt. eigenvalues -- 3.46230 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77126 -0.51260 -0.35084 -0.35084 -0.06604 1 1 B 1S 0.99266 -0.19938 0.00000 0.00000 0.00000 2 2S 0.05463 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40990 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40990 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48407 6 3S -0.01701 0.27967 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12736 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12736 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61549 10 4XX -0.00975 0.00897 0.00000 -0.02255 0.00000 11 4YY -0.00975 0.00897 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00069 0.16261 0.00000 0.28057 0.00000 17 2S 0.00307 0.11349 0.00000 0.29206 0.00000 18 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 19 3PY -0.00032 -0.01022 0.00000 -0.00847 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 21 3 H 1S -0.00069 0.16261 -0.24298 -0.14028 0.00000 22 2S 0.00307 0.11349 -0.25293 -0.14603 0.00000 23 3PX 0.00027 0.00885 -0.00488 -0.00621 0.00000 24 3PY 0.00016 0.00511 -0.00621 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 26 4 H 1S -0.00069 0.16261 0.24298 -0.14028 0.00000 27 2S 0.00307 0.11349 0.25293 -0.14603 0.00000 28 3PX -0.00027 -0.00885 -0.00488 0.00621 0.00000 29 3PY 0.00016 0.00511 0.00621 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01425 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16858 0.17939 0.17939 0.38109 0.38109 1 1 B 1S -0.16525 0.00000 0.00000 0.00000 0.00000 2 2S 0.24492 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31808 0.00000 -0.98405 0.00000 4 2PY 0.00000 0.00000 -0.31808 0.00000 -0.98405 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57421 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84860 0.00000 1.33967 0.00000 8 3PY 0.00000 0.00000 -1.84860 0.00000 1.33967 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00877 0.00000 -0.02909 0.00000 0.03329 11 4YY 0.00877 0.00000 0.02909 0.00000 -0.03329 12 4ZZ 0.02882 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03359 0.00000 0.03844 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07798 0.00000 0.11075 0.00000 -0.22074 17 2S -1.26499 0.00000 1.92016 0.00000 -0.09948 18 3PX 0.00000 0.02363 0.00000 0.00412 0.00000 19 3PY -0.00563 0.00000 0.00363 0.00000 0.03943 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07798 0.09591 -0.05537 0.19116 0.11037 22 2S -1.26499 1.66291 -0.96008 0.08615 0.04974 23 3PX 0.00488 0.00318 0.01180 0.03060 0.01529 24 3PY 0.00282 -0.01180 -0.01681 0.01529 0.01295 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07798 -0.09591 -0.05537 -0.19116 0.11037 27 2S -1.26499 -1.66291 -0.96008 -0.08615 0.04974 28 3PX -0.00488 0.00318 -0.01180 0.03060 -0.01529 29 3PY 0.00282 0.01180 -0.01681 -0.01529 0.01295 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44417 0.47373 0.90348 0.90348 0.91330 1 1 B 1S 0.00000 -0.03927 0.00000 0.00000 0.05076 2 2S 0.00000 -1.49849 0.00000 0.00000 -1.40823 3 2PX 0.00000 0.00000 -0.59268 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59268 0.00000 5 2PZ 1.17923 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74853 0.00000 0.00000 3.38389 7 3PX 0.00000 0.00000 1.46094 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46094 0.00000 9 3PZ -1.12329 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14029 0.00000 0.37116 0.15916 11 4YY 0.00000 -0.14029 0.00000 -0.37116 0.15916 12 4ZZ 0.00000 0.04423 0.00000 0.00000 -0.26126 13 4XY 0.00000 0.00000 -0.42858 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28168 0.00000 -0.84329 0.61217 17 2S 0.00000 -0.36627 0.00000 1.87789 -1.40678 18 3PX 0.00000 0.00000 -0.04955 0.00000 0.00000 19 3PY 0.00000 -0.00442 0.00000 -0.07721 0.05337 20 3PZ 0.01331 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28168 -0.73031 0.42165 0.61217 22 2S 0.00000 -0.36627 1.62630 -0.93895 -1.40678 23 3PX 0.00000 0.00383 0.04552 -0.05489 -0.04622 24 3PY 0.00000 0.00221 0.05489 0.01786 -0.02669 25 3PZ 0.01331 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28168 0.73031 0.42165 0.61217 27 2S 0.00000 -0.36627 -1.62630 -0.93895 -1.40678 28 3PX 0.00000 -0.00383 0.04552 0.05489 0.04622 29 3PY 0.00000 0.00221 -0.05489 0.01786 -0.02669 30 3PZ 0.01331 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17085 1.17085 1.57638 1.62107 1.62107 1 1 B 1S 0.00000 0.00000 0.06785 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01329 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18766 4 2PY 0.00000 0.00000 0.00000 -0.18766 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57321 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40406 8 3PY 0.00000 0.00000 0.00000 -0.40406 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42602 0.69898 0.00000 11 4YY 0.00000 0.00000 -0.42602 -0.69898 0.00000 12 4ZZ 0.00000 0.00000 1.08915 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80711 14 4XZ 0.86899 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86899 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41401 0.74592 0.00000 17 2S 0.00000 0.00000 0.00183 -0.11406 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28443 19 3PY 0.00000 0.00000 0.07632 0.15184 0.00000 20 3PZ 0.00000 0.22778 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41401 -0.37296 -0.64599 22 2S 0.00000 0.00000 0.00183 0.05703 0.09878 23 3PX 0.00000 0.00000 -0.06610 -0.05741 0.18499 24 3PY 0.00000 0.00000 -0.03816 0.25128 -0.05741 25 3PZ -0.19726 -0.11389 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41401 -0.37296 0.64599 27 2S 0.00000 0.00000 0.00183 0.05703 -0.09878 28 3PX 0.00000 0.00000 0.06610 0.05741 0.18499 29 3PY 0.00000 0.00000 -0.03816 0.25128 0.05741 30 3PZ 0.19726 -0.11389 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00617 2.21215 2.39277 2.39277 2.55289 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29850 5 2PZ 0.00000 -0.17309 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47771 9 3PZ 0.00000 -0.20007 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34506 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34506 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.61612 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61612 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14458 17 2S 0.00000 0.00000 0.00000 0.00000 0.59277 18 3PX 0.57798 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34261 20 3PZ 0.00000 0.60456 0.00000 0.83952 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07229 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29638 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.49789 24 3PY 0.50054 0.00000 0.00000 0.00000 0.51976 25 3PZ 0.00000 0.60456 0.72704 -0.41976 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07229 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29638 28 3PX -0.28899 0.00000 0.00000 0.00000 0.49789 29 3PY -0.50054 0.00000 0.00000 0.00000 0.51976 30 3PZ 0.00000 0.60456 -0.72704 -0.41976 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55289 3.00277 3.24587 3.24587 3.46230 1 1 B 1S 0.00000 -0.13534 0.00000 0.00000 -0.45592 2 2S 0.00000 1.19083 0.00000 0.00000 4.04113 3 2PX -0.29850 0.00000 -0.97746 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.97746 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84517 0.00000 0.00000 0.72823 7 3PX -0.47771 0.00000 -0.18097 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.18097 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.14118 0.00000 -0.94244 -2.35333 11 4YY 0.00000 0.14118 0.00000 0.94244 -2.35333 12 4ZZ 0.00000 -0.79408 0.00000 0.00000 -1.89215 13 4XY -0.39845 0.00000 1.08823 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.24861 0.00000 -0.66508 0.31108 17 2S 0.00000 -0.45647 0.00000 -0.39118 -0.16952 18 3PX 0.80722 0.00000 -0.30395 0.00000 0.00000 19 3PY 0.00000 0.74087 0.00000 1.07853 -0.30112 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12521 -0.24861 -0.57598 0.33254 0.31108 22 2S -0.51335 -0.45647 -0.33877 0.19559 -0.16952 23 3PX -0.05515 -0.64161 -0.88488 0.33540 0.26078 24 3PY -0.49789 -0.37044 -0.33540 0.49759 0.15056 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12521 -0.24861 0.57598 0.33254 0.31108 27 2S 0.51335 -0.45647 0.33877 0.19559 -0.16952 28 3PX -0.05515 0.64161 -0.88488 -0.33540 -0.26078 29 3PY 0.49789 -0.37044 0.33540 0.49759 0.15056 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05025 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33604 4 2PY 0.00000 0.00000 0.00000 0.33604 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14530 0.18414 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10441 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10441 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00490 0.00000 -0.01849 0.00000 11 4YY -0.02293 0.00490 0.00000 0.01849 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02135 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06622 0.10807 0.00000 0.23001 0.00000 17 2S -0.03915 0.07581 0.00000 0.23943 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00344 -0.00683 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06622 0.10807 -0.19919 -0.11500 0.00000 22 2S -0.03915 0.07581 -0.20735 -0.11972 0.00000 23 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 24 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06622 0.10807 0.19919 -0.11500 0.00000 27 2S -0.03915 0.07581 0.20735 -0.11972 0.00000 28 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 29 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15701 7 3PX 0.00000 0.03244 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00535 0.00000 -0.00574 0.00000 0.00137 11 4YY 0.00535 0.00000 0.00574 0.00000 -0.00067 12 4ZZ -0.00712 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00663 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09098 0.00000 0.07147 0.00000 -0.00972 17 2S 0.06337 0.00000 0.07439 0.00000 -0.01119 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09098 -0.06189 -0.03573 0.00000 0.00926 22 2S 0.06337 -0.06443 -0.03720 0.00000 0.00856 23 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 24 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09098 0.06189 -0.03573 0.00000 0.00926 27 2S 0.06337 0.06443 -0.03720 0.00000 0.00856 28 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 29 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01559 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01515 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 0.01317 0.00000 0.00000 23 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 -0.01317 0.00000 0.00000 28 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21032 17 2S 0.20079 0.19637 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02583 -0.04504 -0.00285 -0.00095 0.00000 22 2S -0.04504 -0.05952 -0.00297 0.00015 0.00000 23 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 24 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02583 -0.04504 0.00285 -0.00095 0.00000 27 2S -0.04504 -0.05952 0.00297 0.00015 0.00000 28 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 29 3PY 0.00294 0.00249 0.00007 -0.00014 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21032 22 2S 0.20079 0.19637 23 3PX 0.00699 0.00629 0.00028 24 3PY 0.00404 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02583 -0.04504 0.00225 -0.00200 0.00000 27 2S -0.04504 -0.05952 0.00135 -0.00265 0.00000 28 3PX -0.00225 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00200 -0.00265 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21032 27 2S 0.20079 0.19637 28 3PX -0.00699 -0.00629 0.00028 29 3PY 0.00404 0.00363 -0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05025 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33604 4 2PY 0.00000 0.00000 0.00000 0.33604 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02887 0.15611 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00354 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00354 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00197 0.03037 0.00000 0.09274 0.00000 17 2S -0.00422 0.03987 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00197 0.03037 0.06956 0.02319 0.00000 22 2S -0.00422 0.03987 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00197 0.03037 0.06956 0.02319 0.00000 27 2S -0.00422 0.03987 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15701 7 3PX 0.00000 0.03244 8 3PY 0.00000 0.00000 0.03244 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00337 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00337 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03080 0.00000 0.03287 0.00000 -0.00094 17 2S 0.04374 0.00000 0.04610 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.02465 0.00822 0.00000 0.00353 22 2S 0.04374 0.03458 0.01153 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.02465 0.00822 0.00000 0.00353 27 2S 0.04374 0.03458 0.01153 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21032 17 2S 0.13218 0.19637 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01745 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01745 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21032 22 2S 0.13218 0.19637 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01745 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21032 27 2S 0.13218 0.19637 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59345 3 2PX 0.67479 4 2PY 0.67479 5 2PZ 0.00000 6 3S 0.51234 7 3PX 0.21646 8 3PY 0.21646 9 3PZ 0.00000 10 4XX 0.01590 11 4YY 0.01590 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52507 17 2S 0.50025 18 3PX 0.00115 19 3PY 0.00503 20 3PZ 0.00000 21 3 H 1S 0.52507 22 2S 0.50025 23 3PX 0.00406 24 3PY 0.00212 25 3PZ 0.00000 26 4 H 1S 0.52507 27 2S 0.50025 28 3PX 0.00406 29 3PY 0.00212 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672873 0.410889 0.410889 0.410889 2 H 0.410889 0.671468 -0.025436 -0.025436 3 H 0.410889 -0.025436 0.671468 -0.025436 4 H 0.410889 -0.025436 -0.025436 0.671468 Mulliken atomic charges: 1 1 B 0.094459 2 H -0.031486 3 H -0.031486 4 H -0.031486 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): = 33.8113 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= -9.0156 YY= -9.0156 ZZ= -6.9759 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3598 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1131 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1131 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5200 YYYY= -22.5200 ZZZZ= -6.6198 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5067 XXZZ= -5.0874 YYZZ= -5.0874 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.428753633034D+00 E-N=-7.543132690560D+01 KE= 2.631925362934D+01 Symmetry A1 KE= 2.486225981800D+01 Symmetry A2 KE= 5.923452138633D-34 Symmetry B1 KE= 1.456993811336D+00 Symmetry B2 KE= 3.777292667947D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771263 10.797516 2 (A1')--O -0.512604 0.905117 3 (E')--O -0.350838 0.728497 4 (E')--O -0.350838 0.728497 5 (A2")--V -0.066036 0.640334 6 (A1')--V 0.168580 0.934792 7 (E')--V 0.179393 0.644352 8 (E')--V 0.179393 0.644352 9 (E')--V 0.381089 1.276106 10 (E')--V 0.381089 1.276106 11 (A2")--V 0.444171 1.575601 12 (A1')--V 0.473729 1.099936 13 (E')--V 0.903477 2.068592 14 (E')--V 0.903477 2.068592 15 (A1')--V 0.913304 2.206664 16 (E")--V 1.170847 1.998448 17 (E")--V 1.170847 1.998448 18 (A1')--V 1.576380 2.552014 19 (E')--V 1.621074 2.663493 20 (E')--V 1.621074 2.663493 21 (A2')--V 2.006174 2.767889 22 (A2")--V 2.212148 2.992792 23 (E")--V 2.392774 3.187233 24 (E")--V 2.392774 3.187233 25 (E')--V 2.552886 3.395123 26 (E')--V 2.552886 3.395123 27 (A1')--V 3.002774 4.297593 28 (E')--V 3.245874 4.547951 29 (E')--V 3.245874 4.547951 30 (A1')--V 3.462297 7.479257 Total kinetic energy from orbitals= 2.631925362934D+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 MO Storage needed: 2904 in NPA, 3721 in NBO (1703935888 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68869 2 B 1 S Val( 2S) 0.98266 -0.10362 3 B 1 S Ryd( 3S) 0.00000 0.54806 4 B 1 S Ryd( 4S) 0.00000 3.40482 5 B 1 px Val( 2p) 0.85880 0.10720 6 B 1 px Ryd( 3p) 0.00000 0.37496 7 B 1 py Val( 2p) 0.85880 0.10720 8 B 1 py Ryd( 3p) 0.00000 0.37496 9 B 1 pz Val( 2p) 0.00000 -0.03563 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01409 12 B 1 dxz Ryd( 3d) 0.00000 1.39272 13 B 1 dyz Ryd( 3d) 0.00000 1.39272 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01409 15 B 1 dz2 Ryd( 3d) 0.00060 1.67392 16 H 2 S Val( 1S) 1.09856 -0.03961 17 H 2 S Ryd( 2S) 0.00013 0.73977 18 H 2 px Ryd( 2p) 0.00001 2.26012 19 H 2 py Ryd( 2p) 0.00045 2.89249 20 H 2 pz Ryd( 2p) 0.00000 2.18394 21 H 3 S Val( 1S) 1.09856 -0.03961 22 H 3 S Ryd( 2S) 0.00013 0.73977 23 H 3 px Ryd( 2p) 0.00034 2.73440 24 H 3 py Ryd( 2p) 0.00012 2.41821 25 H 3 pz Ryd( 2p) 0.00000 2.18394 26 H 4 S Val( 1S) 1.09856 -0.03961 27 H 4 S Ryd( 2S) 0.00013 0.73977 28 H 4 px Ryd( 2p) 0.00034 2.73440 29 H 4 py Ryd( 2p) 0.00012 2.41821 30 H 4 pz Ryd( 2p) 0.00000 2.18394 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29744 1.99964 2.70026 0.00266 4.70256 H 2 -0.09915 0.00000 1.09856 0.00059 1.09915 H 3 -0.09915 0.00000 1.09856 0.00059 1.09915 H 4 -0.09915 0.00000 1.09856 0.00059 1.09915 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9324% of 6) Natural Minimal Basis 7.99558 ( 99.9448% of 8) Natural Rydberg Basis 0.00442 ( 0.0552% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.98)2p( 1.72) H 2 1S( 1.10) H 3 1S( 1.10) H 4 1S( 1.10) 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 7.99447 0.00553 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99483 ( 99.914% of 6) ================== ============================ Total Lewis 7.99447 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00511 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00553 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99828) BD ( 1) B 1 - H 2 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 54.96%) 0.7413* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0203 0.0000 2. (1.99828) BD ( 1) B 1 - H 3 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 3. (1.99828) BD ( 1) B 1 - H 4 ( 45.04%) 0.6711* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 54.96%) 0.7413* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 0.0000 4. (1.99964) 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 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(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. (0.00000) RY*( 5) B 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 15. (0.00001) RY*(10) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 16. (0.00013) RY*( 1) H 2 s( 99.53%)p 0.00( 0.47%) -0.0012 0.9976 0.0000 -0.0688 0.0000 17. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 18. (0.00000) RY*( 3) H 2 s( 0.51%)p99.99( 99.49%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.53%)p 0.00( 0.47%) -0.0012 0.9976 0.0596 0.0344 0.0000 21. (0.00000) RY*( 2) H 3 s( 0.39%)p99.99( 99.61%) 22. (0.00001) RY*( 3) H 3 s( 0.13%)p99.99( 99.87%) 23. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 24. (0.00013) RY*( 1) H 4 s( 99.53%)p 0.00( 0.47%) -0.0012 0.9976 -0.0596 0.0344 0.0000 25. (0.00000) RY*( 2) H 4 s( 0.39%)p99.99( 99.61%) 26. (0.00001) RY*( 3) H 4 s( 0.13%)p99.99( 99.87%) 27. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 28. (0.00170) BD*( 1) B 1 - H 2 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0282 -0.0142 ( 45.04%) -0.6711* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0203 0.0000 29. (0.00170) BD*( 1) B 1 - H 3 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 -0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0175 0.0101 0.0000 30. (0.00170) BD*( 1) B 1 - H 4 ( 54.96%) 0.7413* B 1 s( 33.31%)p 2.00( 66.59%)d 0.00( 0.10%) 0.0000 0.5772 0.0000 0.0000 0.7067 0.0000 -0.4080 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0142 ( 45.04%) -0.6711* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0175 0.0101 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 1. BD ( 1) B 1 - H 2 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.019 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.019 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.019 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.019 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.019 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.019 4. CR ( 1) B 1 / 16. RY*( 1) H 2 0.57 7.45 0.058 4. CR ( 1) B 1 / 20. RY*( 1) H 3 0.57 7.45 0.058 4. CR ( 1) B 1 / 24. RY*( 1) H 4 0.57 7.45 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99828 -0.43097 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99828 -0.43097 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99828 -0.43097 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68871 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54806 6. RY*( 1) B 1 0.00000 3.40482 7. RY*( 2) B 1 0.00000 0.37496 8. RY*( 3) B 1 0.00000 0.37496 9. RY*( 4) B 1 0.00000 -0.03563 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00374 12. RY*( 7) B 1 0.00000 1.39272 13. RY*( 8) B 1 0.00000 1.39272 14. RY*( 9) B 1 0.00000 2.00374 15. RY*( 10) B 1 0.00001 1.66993 16. RY*( 1) H 2 0.00013 0.75918 17. RY*( 2) H 2 0.00001 2.26012 18. RY*( 3) H 2 0.00000 2.87065 19. RY*( 4) H 2 0.00000 2.18394 20. RY*( 1) H 3 0.00013 0.75918 21. RY*( 2) H 3 0.00000 2.71854 22. RY*( 3) H 3 0.00001 2.41223 23. RY*( 4) H 3 0.00000 2.18394 24. RY*( 1) H 4 0.00013 0.75918 25. RY*( 2) H 4 0.00000 2.71854 26. RY*( 3) H 4 0.00001 2.41223 27. RY*( 4) H 4 0.00000 2.18394 28. BD*( 1) B 1 - H 2 0.00170 0.43896 29. BD*( 1) B 1 - H 3 0.00170 0.43896 30. BD*( 1) B 1 - H 4 0.00170 0.43896 ------------------------------- Total Lewis 7.99447 ( 99.9309%) Valence non-Lewis 0.00511 ( 0.0639%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31G(d,p)\B1H3\SCAN-USER-1\25-Feb-2013 \0\\# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity\\BH3 MO\\0,1\B ,0,0.,0.,0.\H,0,0.,1.19188499,0.\H,0,1.03220268,-0.59594249,0.\H,0,-1. 03220268,-0.59594249,0.\\Version=EM64L-G09RevC.01\State=1-A1'\HF=-26.6 153234\RMSD=1.332e-09\Dipole=0.,0.,0.\Quadrupole=-0.505487,-0.505487,1 .0109739,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 31.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 17:50:25 2013.