Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 27804. 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. 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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 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 01-May-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sly116\3rdyearlab\SLY_BH3_FREQ.chk Default route: MaxDisk=10GB --------------------------------------------------------- # freq b3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity --------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- BH3 frequency and MOs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19289 0. H 1.03307 -0.59645 0. H -1.03307 -0.59645 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 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 1.192891 0.000000 3 1 0 1.033074 -0.596446 0.000000 4 1 0 -1.033074 -0.596446 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192891 0.000000 3 H 1.192891 2.066148 0.000000 4 H 1.192891 2.066148 2.066148 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 1.192891 0.000000 3 1 0 1.033074 -0.596446 0.000000 4 1 0 -1.033074 -0.596446 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9303787 234.9303787 117.4651894 Standard basis: 6-31+G(d,p) (6D, 7F) There are 17 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 17 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4224878992 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= 34 RedAO= T EigKep= 4.19D-02 NBF= 17 2 9 6 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 17 2 9 6 ExpMin= 3.15D-02 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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') (A2") (E') (E') (A1') (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'. Keep R1 ints in memory in symmetry-blocked form, NReq=1062474. 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. SCF Done: E(RB3LYP) = -26.6172234813 A.U. after 7 cycles NFock= 7 Conv=0.62D-09 -V/T= 2.0119 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 34 NOA= 4 NOB= 4 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1039741. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.33D-15 1.11D-08 XBig12= 9.63D+00 2.18D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.33D-15 1.11D-08 XBig12= 1.65D-01 2.43D-01. 9 vectors produced by pass 2 Test12= 1.33D-15 1.11D-08 XBig12= 1.94D-04 8.09D-03. 9 vectors produced by pass 3 Test12= 1.33D-15 1.11D-08 XBig12= 3.08D-06 8.45D-04. 8 vectors produced by pass 4 Test12= 1.33D-15 1.11D-08 XBig12= 1.25D-09 2.23D-05. 3 vectors produced by pass 5 Test12= 1.33D-15 1.11D-08 XBig12= 3.08D-13 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.36D-16 Solved reduced A of dimension 47 with 9 vectors. Isotropic polarizability for W= 0.000000 14.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (A2") (E') (E') (A1') (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 -- -6.77662 -0.51759 -0.35607 -0.35607 Alpha virt. eigenvalues -- -0.07998 0.02069 0.04274 0.04274 0.06973 Alpha virt. eigenvalues -- 0.17537 0.17537 0.18798 0.46974 0.46974 Alpha virt. eigenvalues -- 0.52326 0.61200 0.91048 0.91048 0.92686 Alpha virt. eigenvalues -- 1.16543 1.16543 1.58394 1.63870 1.63870 Alpha virt. eigenvalues -- 2.00093 2.21267 2.38657 2.38657 2.54698 Alpha virt. eigenvalues -- 2.54698 3.00839 3.23967 3.23967 3.48920 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77662 -0.51759 -0.35607 -0.35607 -0.07998 1 1 B 1S 0.99277 -0.19861 0.00000 0.00000 0.00000 2 2S 0.05535 0.33774 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41396 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.41396 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.46247 6 3S -0.01825 0.27108 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11117 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11117 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.46142 10 4S 0.00246 0.02066 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.04057 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.04057 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.29596 14 5XX -0.00948 0.00999 0.00000 -0.02238 0.00000 15 5YY -0.00948 0.00999 0.00000 0.02238 0.00000 16 5ZZ -0.01000 -0.01295 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.02584 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.00048 0.16352 0.00000 0.28245 0.00000 21 2S 0.00224 0.10757 0.00000 0.28392 0.00000 22 3PX 0.00000 0.00000 0.00605 0.00000 0.00000 23 3PY -0.00021 -0.00998 0.00000 -0.00839 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.01443 25 3 H 1S -0.00048 0.16352 0.24461 -0.14122 0.00000 26 2S 0.00224 0.10757 0.24588 -0.14196 0.00000 27 3PX -0.00018 -0.00864 -0.00478 0.00626 0.00000 28 3PY 0.00010 0.00499 0.00626 0.00244 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.01443 30 4 H 1S -0.00048 0.16352 -0.24461 -0.14122 0.00000 31 2S 0.00224 0.10757 -0.24588 -0.14196 0.00000 32 3PX 0.00018 0.00864 -0.00478 -0.00626 0.00000 33 3PY 0.00010 0.00499 -0.00626 0.00244 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.01443 6 7 8 9 10 (A1')--V (E')--V (E')--V (A2")--V (E')--V Eigenvalues -- 0.02069 0.04274 0.04274 0.06973 0.17537 1 1 B 1S 0.09157 0.00000 0.00000 0.00000 0.00000 2 2S -0.11174 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.15598 0.00000 0.00000 0.31349 4 2PY 0.00000 0.00000 -0.15598 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.29581 0.00000 6 3S -0.80540 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 -0.17230 0.00000 0.00000 1.84494 8 3PY 0.00000 0.00000 -0.17230 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50905 0.00000 10 4S 1.38460 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.12438 0.00000 0.00000 0.01907 12 4PY 0.00000 0.00000 1.12438 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 1.10617 0.00000 14 5XX 0.00184 0.00000 0.01205 0.00000 0.00000 15 5YY 0.00184 0.00000 -0.01205 0.00000 0.00000 16 5ZZ 0.01322 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.01391 0.00000 0.00000 0.03470 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S -0.01688 0.00000 -0.05820 0.00000 0.00000 21 2S -0.00429 0.00000 -0.13199 0.00000 0.00000 22 3PX 0.00000 0.00262 0.00000 0.00000 0.02382 23 3PY 0.00908 0.00000 0.00811 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 -0.00484 0.00000 25 3 H 1S -0.01688 -0.05040 0.02910 0.00000 -0.09909 26 2S -0.00429 -0.11431 0.06600 0.00000 -1.65959 27 3PX 0.00786 0.00674 -0.00238 0.00000 0.00329 28 3PY -0.00454 -0.00238 0.00399 0.00000 0.01185 29 3PZ 0.00000 0.00000 0.00000 -0.00484 0.00000 30 4 H 1S -0.01688 0.05040 0.02910 0.00000 0.09909 31 2S -0.00429 0.11431 0.06600 0.00000 1.65959 32 3PX -0.00786 0.00674 0.00238 0.00000 0.00329 33 3PY -0.00454 0.00238 0.00399 0.00000 -0.01185 34 3PZ 0.00000 0.00000 0.00000 -0.00484 0.00000 11 12 13 14 15 (E')--V (A1')--V (E')--V (E')--V (A2")--V Eigenvalues -- 0.17537 0.18798 0.46974 0.46974 0.52326 1 1 B 1S 0.00000 -0.14656 0.00000 0.00000 0.00000 2 2S 0.00000 0.08928 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -1.06637 0.00000 0.00000 4 2PY -0.31349 0.00000 0.00000 -1.06637 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -1.20711 6 3S 0.00000 2.66738 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.64304 0.00000 0.00000 8 3PY -1.84494 0.00000 0.00000 1.64304 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.43659 10 4S 0.00000 0.52360 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.58624 0.00000 0.00000 12 4PY -0.01907 0.00000 0.00000 -0.58624 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.53756 14 5XX -0.03005 -0.00753 0.00000 0.02599 0.00000 15 5YY 0.03005 -0.00753 0.00000 -0.02599 0.00000 16 5ZZ 0.00000 0.03753 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.03001 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.11442 -0.12430 0.00000 -0.16140 0.00000 21 2S 1.91633 -1.36680 0.00000 -0.12220 0.00000 22 3PX 0.00000 0.00000 0.00529 0.00000 0.00000 23 3PY 0.00356 -0.00507 0.00000 0.04963 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00986 25 3 H 1S -0.05721 -0.12430 -0.13977 0.08070 0.00000 26 2S -0.95816 -1.36680 -0.10583 0.06110 0.00000 27 3PX -0.01185 -0.00439 0.03855 -0.01920 0.00000 28 3PY -0.01698 0.00254 -0.01920 0.01637 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00986 30 4 H 1S -0.05721 -0.12430 0.13977 0.08070 0.00000 31 2S -0.95816 -1.36680 0.10583 0.06110 0.00000 32 3PX 0.01185 0.00439 0.03855 0.01920 0.00000 33 3PY -0.01698 0.00254 0.01920 0.01637 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00986 16 17 18 19 20 (A1')--V (E')--V (E')--V (A1')--V (E")--V Eigenvalues -- 0.61200 0.91048 0.91048 0.92686 1.16543 1 1 B 1S -0.03575 0.00000 0.00000 0.05739 0.00000 2 2S -1.87981 0.00000 0.00000 -1.10333 0.00000 3 2PX 0.00000 0.00000 0.50218 0.00000 0.00000 4 2PY 0.00000 0.50218 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 3.11983 0.00000 0.00000 2.96024 0.00000 7 3PX 0.00000 0.00000 -1.30423 0.00000 0.00000 8 3PY 0.00000 -1.30423 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.84188 0.00000 0.00000 0.30296 0.00000 11 4PX 0.00000 0.00000 -0.16607 0.00000 0.00000 12 4PY 0.00000 -0.16607 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX -0.13104 0.38674 0.00000 0.18193 0.00000 15 5YY -0.13104 -0.38674 0.00000 0.18193 0.00000 16 5ZZ 0.04236 0.00000 0.00000 -0.29244 0.00000 17 5XY 0.00000 0.00000 0.44657 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.86920 20 2 H 1S -0.20442 -0.85064 0.00000 0.64877 0.00000 21 2S -0.16816 1.89717 0.00000 -1.46749 0.00000 22 3PX 0.00000 0.00000 0.05409 0.00000 0.00000 23 3PY 0.00830 -0.06897 0.00000 0.04801 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.22778 25 3 H 1S -0.20442 0.42532 -0.73668 0.64877 0.00000 26 2S -0.16816 -0.94859 1.64300 -1.46749 0.00000 27 3PX 0.00719 0.05328 -0.03820 0.04158 0.00000 28 3PY -0.00415 0.02332 0.05328 -0.02400 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11389 30 4 H 1S -0.20442 0.42532 0.73668 0.64877 0.00000 31 2S -0.16816 -0.94859 -1.64300 -1.46749 0.00000 32 3PX -0.00719 -0.05328 -0.03820 -0.04158 0.00000 33 3PY -0.00415 0.02332 -0.05328 -0.02400 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 -0.11389 21 22 23 24 25 (E")--V (A1')--V (E')--V (E')--V (A2')--V Eigenvalues -- 1.16543 1.58394 1.63870 1.63870 2.00093 1 1 B 1S 0.00000 0.07219 0.00000 0.00000 0.00000 2 2S 0.00000 0.09122 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.14360 0.00000 4 2PY 0.00000 0.00000 -0.14360 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.65963 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.50285 0.00000 8 3PY 0.00000 0.00000 -0.50285 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.17761 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.16615 0.00000 12 4PY 0.00000 0.00000 0.16615 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.43022 0.69254 0.00000 0.00000 15 5YY 0.00000 -0.43022 -0.69254 0.00000 0.00000 16 5ZZ 0.00000 1.07579 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.79967 0.00000 18 5XZ 0.86920 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 H 1S 0.00000 0.45202 0.78866 0.00000 0.00000 21 2S 0.00000 -0.07747 -0.18338 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.28724 0.57797 23 3PY 0.00000 0.07132 0.14799 0.00000 0.00000 24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 3 H 1S 0.00000 0.45202 -0.39433 0.68300 0.00000 26 2S 0.00000 -0.07747 0.09169 -0.15882 0.00000 27 3PX 0.00000 0.06176 0.06030 0.18280 -0.28898 28 3PY 0.00000 -0.03566 0.25243 0.06030 -0.50054 29 3PZ 0.19726 0.00000 0.00000 0.00000 0.00000 30 4 H 1S 0.00000 0.45202 -0.39433 -0.68300 0.00000 31 2S 0.00000 -0.07747 0.09169 0.15882 0.00000 32 3PX 0.00000 -0.06176 -0.06030 0.18280 -0.28898 33 3PY 0.00000 -0.03566 0.25243 -0.06030 0.50054 34 3PZ -0.19726 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (A2")--V (E")--V (E")--V (E')--V (E')--V Eigenvalues -- 2.21267 2.38657 2.38657 2.54698 2.54698 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 -0.30187 4 2PY 0.00000 0.00000 0.00000 -0.30187 0.00000 5 2PZ -0.14622 0.00000 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 -0.45968 8 3PY 0.00000 0.00000 0.00000 -0.45968 0.00000 9 3PZ -0.25990 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.02784 12 4PY 0.00000 0.00000 0.00000 -0.02784 0.00000 13 4PZ 0.06970 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00000 0.00000 -0.34905 0.00000 15 5YY 0.00000 0.00000 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0.12874 32 3PX 0.00009 0.00000 0.00000 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 2S 0.18437 32 3PX 0.00000 0.00027 33 3PY 0.00000 0.00000 0.00014 34 3PZ 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99172 2 2S 0.60231 3 2PX 0.67958 4 2PY 0.67958 5 2PZ 0.00000 6 3S 0.49615 7 3PX 0.18967 8 3PY 0.18967 9 3PZ 0.00000 10 4S 0.02636 11 4PX 0.03295 12 4PY 0.03295 13 4PZ 0.00000 14 5XX 0.01729 15 5YY 0.01729 16 5ZZ -0.01664 17 5XY 0.01090 18 5XZ 0.00000 19 5YZ 0.00000 20 2 H 1S 0.52693 21 2S 0.48370 22 3PX 0.00118 23 3PY 0.00493 24 3PZ 0.00000 25 3 H 1S 0.52693 26 2S 0.48370 27 3PX 0.00399 28 3PY 0.00212 29 3PZ 0.00000 30 4 H 1S 0.52693 31 2S 0.48370 32 3PX 0.00399 33 3PY 0.00212 34 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.716769 0.411004 0.411004 0.411004 2 H 0.411004 0.655286 -0.024776 -0.024776 3 H 0.411004 -0.024776 0.655286 -0.024776 4 H 0.411004 -0.024776 -0.024776 0.655286 Mulliken charges: 1 1 B 0.050218 2 H -0.016739 3 H -0.016739 4 H -0.016739 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.529929 2 H -0.176631 3 H -0.176640 4 H -0.176640 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000018 Electronic spatial extent (au): = 34.5389 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= -9.3884 YY= -9.3884 ZZ= -7.1745 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7380 YY= -0.7380 ZZ= 1.4760 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0421 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0421 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.7373 YYYY= -25.7373 ZZZZ= -7.6735 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -8.5791 XXZZ= -5.7684 YYZZ= -5.7684 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.422487899166D+00 E-N=-7.537165284524D+01 KE= 2.630497468979D+01 Symmetry A1 KE= 2.485381266420D+01 Symmetry A2 KE= 5.887510381527D-34 Symmetry B1 KE= 1.451162025586D+00 Symmetry B2 KE= 3.782633814069D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.776617 10.797910 2 (A1')--O -0.517588 0.903415 3 (E')--O -0.356065 0.725581 4 (E')--O -0.356065 0.725581 5 (A2")--V -0.079976 0.540757 6 (A1')--V 0.020687 0.236429 7 (E')--V 0.042741 0.155303 8 (E')--V 0.042741 0.155303 9 (A2")--V 0.069734 0.296768 10 (E')--V 0.175368 0.643115 11 (E')--V 0.175368 0.643115 12 (A1')--V 0.187978 0.855613 13 (E')--V 0.469737 1.406549 14 (E')--V 0.469737 1.406549 15 (A2")--V 0.523263 1.621478 16 (A1')--V 0.612003 1.272693 17 (E')--V 0.910478 2.030315 18 (E')--V 0.910478 2.030315 19 (A1')--V 0.926864 2.185646 20 (E")--V 1.165426 1.998356 21 (E")--V 1.165426 1.998356 22 (A1')--V 1.583940 2.573854 23 (E')--V 1.638701 2.688712 24 (E')--V 1.638701 2.688712 25 (A2')--V 2.000927 2.767697 26 (A2")--V 2.212667 2.992676 27 (E")--V 2.386570 3.186112 28 (E")--V 2.386570 3.186112 29 (E')--V 2.546976 3.396029 30 (E')--V 2.546976 3.396029 31 (A1')--V 3.008395 4.399786 32 (E')--V 3.239665 4.546241 33 (E')--V 3.239665 4.546241 34 (A1')--V 3.489203 7.415998 Total kinetic energy from orbitals= 2.630497468979D+01 Exact polarizability: 17.485 0.000 17.485 0.000 0.000 8.442 Approx polarizability: 20.073 0.000 20.073 0.000 0.000 10.820 ******************************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 frequency and MOs Storage needed: 3724 in NPA, 4761 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99966 -6.69347 2 B 1 S Val( 2S) 0.98199 -0.11075 3 B 1 S Ryd( 3S) 0.00000 0.52136 4 B 1 S Ryd( 5S) 0.00000 2.91300 5 B 1 S Ryd( 4S) 0.00000 0.73371 6 B 1 px Val( 2p) 0.86068 0.09577 7 B 1 px Ryd( 4p) 0.00000 0.40251 8 B 1 px Ryd( 3p) 0.00000 0.15881 9 B 1 py Val( 2p) 0.86068 0.09577 10 B 1 py Ryd( 4p) 0.00000 0.40251 11 B 1 py Ryd( 3p) 0.00000 0.15881 12 B 1 pz Val( 2p) 0.00000 -0.04234 13 B 1 pz Ryd( 4p) 0.00000 0.44858 14 B 1 pz Ryd( 3p) 0.00000 0.11012 15 B 1 dxy Ryd( 3d) 0.00103 2.00888 16 B 1 dxz Ryd( 3d) 0.00000 1.38683 17 B 1 dyz Ryd( 3d) 0.00000 1.38683 18 B 1 dx2y2 Ryd( 3d) 0.00103 2.00888 19 B 1 dz2 Ryd( 3d) 0.00062 1.66719 20 H 2 S Val( 1S) 1.09751 -0.04802 21 H 2 S Ryd( 2S) 0.00012 0.72954 22 H 2 px Ryd( 2p) 0.00001 2.25498 23 H 2 py Ryd( 2p) 0.00046 2.89950 24 H 2 pz Ryd( 2p) 0.00000 2.17988 25 H 3 S Val( 1S) 1.09751 -0.04802 26 H 3 S Ryd( 2S) 0.00012 0.72954 27 H 3 px Ryd( 2p) 0.00035 2.73837 28 H 3 py Ryd( 2p) 0.00013 2.41611 29 H 3 pz Ryd( 2p) 0.00000 2.17988 30 H 4 S Val( 1S) 1.09751 -0.04802 31 H 4 S Ryd( 2S) 0.00012 0.72954 32 H 4 px Ryd( 2p) 0.00035 2.73837 33 H 4 py Ryd( 2p) 0.00013 2.41611 34 H 4 pz Ryd( 2p) 0.00000 2.17988 WARNING: Population inversion found on atom B 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29430 1.99966 2.70336 0.00269 4.70570 H 2 -0.09810 0.00000 1.09751 0.00059 1.09810 H 3 -0.09810 0.00000 1.09751 0.00059 1.09810 H 4 -0.09810 0.00000 1.09751 0.00059 1.09810 ======================================================================= * Total * 0.00000 1.99966 5.99588 0.00446 8.00000 Natural Population -------------------------------------------------------- Core 1.99966 ( 99.9830% of 2) Valence 5.99588 ( 99.9314% of 6) Natural Minimal Basis 7.99554 ( 99.9443% of 8) Natural Rydberg Basis 0.00446 ( 0.0557% 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 7.99470 0.00530 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99966 ( 99.983% of 2) Valence Lewis 5.99504 ( 99.917% of 6) ================== ============================ Total Lewis 7.99470 ( 99.934% of 8) ----------------------------------------------------- Valence non-Lewis 0.00490 ( 0.061% of 8) Rydberg non-Lewis 0.00040 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00530 ( 0.066% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99835) BD ( 1) B 1 - H 2 ( 45.09%) 0.6715* 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 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0145 ( 54.91%) 0.7410* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0205 0.0000 2. (1.99835) BD ( 1) B 1 - H 3 ( 45.09%) 0.6715* 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 0.7067 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0145 ( 54.91%) 0.7410* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0178 0.0103 0.0000 3. (1.99835) BD ( 1) B 1 - H 4 ( 45.09%) 0.6715* 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 -0.7067 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0145 ( 54.91%) 0.7410* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0178 0.0103 0.0000 4. (1.99966) 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 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(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(100.00%) 12. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00(100.00%) 13. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00(100.00%) 14. (0.00000) RY*( 9) B 1 s( 0.00%)p 1.00(100.00%) 15. (0.00000) RY*(10) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 16. (0.00000) RY*(11) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 17. (0.00000) RY*(12) B 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 18. (0.00000) RY*(13) B 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 19. (0.00001) RY*(14) B 1 s( 0.06%)p 0.00( 0.00%)d99.99( 99.94%) 20. (0.00012) RY*( 1) H 2 s( 99.25%)p 0.01( 0.75%) -0.0017 0.9962 0.0000 -0.0866 0.0000 21. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 22. (0.00000) RY*( 3) H 2 s( 0.79%)p99.99( 99.21%) 23. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 24. (0.00012) RY*( 1) H 3 s( 99.25%)p 0.01( 0.75%) -0.0017 0.9962 -0.0750 0.0433 0.0000 25. (0.00000) RY*( 2) H 3 s( 0.60%)p99.99( 99.40%) 26. (0.00001) RY*( 3) H 3 s( 0.20%)p99.99( 99.80%) 27. (0.00000) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00012) RY*( 1) H 4 s( 99.25%)p 0.01( 0.75%) -0.0017 0.9962 0.0750 0.0433 0.0000 29. (0.00000) RY*( 2) H 4 s( 0.60%)p99.99( 99.40%) 30. (0.00001) RY*( 3) H 4 s( 0.20%)p99.99( 99.80%) 31. (0.00000) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 32. (0.00163) BD*( 1) B 1 - H 2 ( 54.91%) 0.7410* 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 0.0000 0.0000 0.8160 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0283 -0.0145 ( 45.09%) -0.6715* H 2 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0000 -0.0205 0.0000 33. (0.00163) BD*( 1) B 1 - H 3 ( 54.91%) 0.7410* 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 0.7067 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0245 0.0000 0.0000 0.0141 -0.0145 ( 45.09%) -0.6715* H 3 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 -0.0178 0.0103 0.0000 34. (0.00163) BD*( 1) B 1 - H 4 ( 54.91%) 0.7410* 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 -0.7067 0.0000 0.0000 -0.4080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0245 0.0000 0.0000 0.0141 -0.0145 ( 45.09%) -0.6715* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 -0.0001 0.0178 0.0103 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 / 33. BD*( 1) B 1 - H 3 0.52 0.86 0.019 1. BD ( 1) B 1 - H 2 / 34. BD*( 1) B 1 - H 4 0.52 0.86 0.019 2. BD ( 1) B 1 - H 3 / 32. BD*( 1) B 1 - H 2 0.52 0.86 0.019 2. BD ( 1) B 1 - H 3 / 34. BD*( 1) B 1 - H 4 0.52 0.86 0.019 3. BD ( 1) B 1 - H 4 / 32. BD*( 1) B 1 - H 2 0.52 0.86 0.019 3. BD ( 1) B 1 - H 4 / 33. BD*( 1) B 1 - H 3 0.52 0.86 0.019 4. CR ( 1) B 1 / 20. RY*( 1) H 2 0.54 7.45 0.056 4. CR ( 1) B 1 / 24. RY*( 1) H 3 0.54 7.45 0.056 4. CR ( 1) B 1 / 28. RY*( 1) H 4 0.54 7.45 0.056 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99835 -0.43638 33(g),34(g) 2. BD ( 1) B 1 - H 3 1.99835 -0.43638 32(g),34(g) 3. BD ( 1) B 1 - H 4 1.99835 -0.43638 32(g),33(g) 4. CR ( 1) B 1 1.99966 -6.69349 20(v),24(v),28(v) 5. LP*( 1) B 1 0.00000 0.52136 6. RY*( 1) B 1 0.00000 2.91300 7. RY*( 2) B 1 0.00000 0.73371 8. RY*( 3) B 1 0.00000 0.40251 9. RY*( 4) B 1 0.00000 0.15881 10. RY*( 5) B 1 0.00000 0.40251 11. RY*( 6) B 1 0.00000 0.15881 12. RY*( 7) B 1 0.00000 -0.04234 13. RY*( 8) B 1 0.00000 0.44858 14. RY*( 9) B 1 0.00000 0.11012 15. RY*( 10) B 1 0.00000 1.99879 16. RY*( 11) B 1 0.00000 1.38683 17. RY*( 12) B 1 0.00000 1.38683 18. RY*( 13) B 1 0.00000 1.99879 19. RY*( 14) B 1 0.00001 1.66317 20. RY*( 1) H 2 0.00012 0.75526 21. RY*( 2) H 2 0.00001 2.25498 22. RY*( 3) H 2 0.00000 2.87134 23. RY*( 4) H 2 0.00000 2.17988 24. RY*( 1) H 3 0.00012 0.75526 25. RY*( 2) H 3 0.00000 2.71811 26. RY*( 3) H 3 0.00001 2.40820 27. RY*( 4) H 3 0.00000 2.17988 28. RY*( 1) H 4 0.00012 0.75526 29. RY*( 2) H 4 0.00000 2.71811 30. RY*( 3) H 4 0.00001 2.40820 31. RY*( 4) H 4 0.00000 2.17988 32. BD*( 1) B 1 - H 2 0.00163 0.42581 33. BD*( 1) B 1 - H 3 0.00163 0.42581 34. BD*( 1) B 1 - H 4 0.00163 0.42581 ------------------------------- Total Lewis 7.99470 ( 99.9337%) Valence non-Lewis 0.00490 ( 0.0613%) Rydberg non-Lewis 0.00040 ( 0.0050%) ------------------------------- Total unit 1 8.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8713 -0.6455 -0.0055 8.0386 12.6754 12.7053 Low frequencies --- 1157.7354 1205.3451 1205.3474 Diagonal vibrational polarizability: 0.7760192 0.7758934 1.8821187 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2" E' E' Frequencies -- 1157.7354 1205.3451 1205.3474 Red. masses -- 1.2531 1.1074 1.1074 Frc consts -- 0.9896 0.9480 0.9480 IR Inten -- 93.7416 13.5650 13.5687 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 0.00 0.10 0.00 -0.10 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.08 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.39 -0.59 0.00 0.14 0.39 0.00 4 1 0.00 0.00 -0.57 0.39 -0.59 0.00 0.14 -0.39 0.00 4 5 6 A1' E' E' Frequencies -- 2576.1491 2703.7570 2703.7584 Red. masses -- 1.0078 1.1270 1.1270 Frc consts -- 3.9407 4.8543 4.8543 IR Inten -- 0.0000 142.5291 142.5134 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.68203 7.68203 15.36405 X 0.96336 0.26821 0.00000 Y -0.26821 0.96336 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.27487 11.27487 5.63743 Rotational constants (GHZ): 234.93038 234.93038 117.46519 Zero-point vibrational energy 69096.9 (Joules/Mol) 16.51455 (Kcal/Mol) Vibrational temperatures: 1665.72 1734.22 1734.22 3706.50 3890.10 (Kelvin) 3890.10 Zero-point correction= 0.026318 (Hartree/Particle) Thermal correction to Energy= 0.029203 Thermal correction to Enthalpy= 0.030147 Thermal correction to Gibbs Free Energy= 0.008765 Sum of electronic and zero-point Energies= -26.590906 Sum of electronic and thermal Energies= -26.588021 Sum of electronic and thermal Enthalpies= -26.587076 Sum of electronic and thermal Free Energies= -26.608459 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.325 6.601 45.003 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.009 Vibrational 16.548 0.640 0.130 Q Log10(Q) Ln(Q) Total Bot 0.930224D-04 -4.031413 -9.282671 Total V=0 0.118527D+09 8.073819 18.590655 Vib (Bot) 0.792488D-12 -12.101007 -27.863599 Vib (V=0) 0.100977D+01 0.004224 0.009726 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.568099D+02 1.754424 4.039710 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000003246 0.000000000 3 1 0.000002811 -0.000001623 0.000000000 4 1 -0.000002811 -0.000001623 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003246 RMS 0.000001623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.41458 Y1 0.00000 0.41458 Z1 0.00000 0.00000 0.12031 X2 -0.03958 0.00000 0.00000 0.03302 Y2 0.00000 -0.23681 0.00000 0.00000 0.24887 Z2 0.00000 0.00000 -0.04011 0.00000 0.00000 X3 -0.18750 0.08540 0.00000 0.00328 -0.00103 Y3 0.08540 -0.08889 0.00000 0.01717 -0.00603 Z3 0.00000 0.00000 -0.04010 0.00000 0.00000 X4 -0.18750 -0.08540 0.00000 0.00328 0.00103 Y4 -0.08540 -0.08889 0.00000 -0.01717 -0.00603 Z4 0.00000 0.00000 -0.04010 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01337 X3 0.00000 0.19491 Y3 0.00000 -0.09347 0.08698 Z3 0.01337 0.00000 0.00000 0.01337 X4 0.00000 -0.01069 -0.00910 0.00000 0.19491 Y4 0.00000 0.00910 0.00794 0.00000 0.09347 Z4 0.01337 0.00000 0.00000 0.01337 0.00000 Y4 Z4 Y4 0.08698 Z4 0.00000 0.01337 ITU= 0 Eigenvalues --- 0.07456 0.07456 0.13744 0.25312 0.55711 Eigenvalues --- 0.55711 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.65D-11 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.41D-23 for atom 1. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25424 0.00000 0.00000 0.00001 0.00001 2.25425 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95223 0.00000 0.00000 0.00001 0.00001 1.95224 Y3 -1.12712 0.00000 0.00000 -0.00001 -0.00001 -1.12713 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95223 0.00000 0.00000 -0.00001 -0.00001 -1.95224 Y4 -1.12712 0.00000 0.00000 -0.00001 -0.00001 -1.12712 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000013 0.001800 YES RMS Displacement 0.000006 0.001200 YES Predicted change in Energy=-6.245437D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-132|Freq|RB3LYP|6-31+G(d,p)|B1H3|SLY116|01- May-2018|0||# freq b3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity| |BH3 frequency and MOs||0,1|B,0.,-0.000000125,0.|H,0.0000002615,1.1928 91,0.|H,1.0330738874,-0.596445914,0.|H,-1.033074149,-0.596445461,0.||V ersion=EM64W-G09RevD.01|State=1-A1'|HF=-26.6172235|RMSD=6.160e-010|RMS F=1.623e-006|ZeroPoint=0.0263176|Thermal=0.0292029|Dipole=0.,0.,0.|Dip oleDeriv=0.5561248,0.,0.,0.,0.5560579,0.,0.,0.,0.477604,-0.0853813,0., 0.,0.,-0.2853247,0.,0.,0.,-0.1591863,-0.2353552,0.0865711,0.,0.0865644 ,-0.1353669,0.,0.,0.,-0.1591976,-0.2353553,-0.086571,0.,-0.0865643,-0. 1353668,0.,0.,0.,-0.1591976|Polar=17.4849764,0.,17.484943,0.,0.,8.4421 348|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41457731,0.,0.41457820,0.,0.,0. 12031252,-0.03958147,-0.00000004,0.,0.03301549,-0.00000004,-0.23680721 ,0.,0.00000005,0.24887198,0.,0.,-0.04010675,0.,0.,0.01337300,-0.187499 31,0.08540147,0.,0.00328236,-0.00103250,0.,0.19490781,0.08540119,-0.08 888674,0.,0.01716502,-0.00603176,0.,-0.09346862,0.08697965,0.,0.,-0.04 010482,0.,0.,0.01336687,0.,0.,0.01337300,-0.18749938,-0.08540142,0.,0. 00328236,0.00103249,0.,-0.01068881,-0.00909875,0.,0.19490790,-0.085401 14,-0.08888666,0.,-0.01716502,-0.00603175,0.,0.00909876,0.00793942,0., 0.09346858,0.08697957,0.,0.,-0.04010482,0.,0.,0.01336687,0.,0.,0.01336 687,0.,0.,0.01337300||0.,0.,0.,0.,-0.00000325,0.,-0.00000281,0.0000016 2,0.,0.00000281,0.00000162,0.|||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 15:08:29 2018.