Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 196. 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\bb1916\Computing\Computing Y2\inorgcomp\BB1916_BH3_FRE Q.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(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=101,11=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. 1.19203 0. H -1.03233 -0.59602 0. H 1.03233 -0.59602 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 1.192032 0.000000 3 1 0 -1.032330 -0.596016 0.000000 4 1 0 1.032330 -0.596016 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192032 0.000000 3 H 1.192032 2.064660 0.000000 4 H 1.192032 2.064660 2.064660 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 1.192032 0.000000 3 1 0 1.032330 -0.596016 0.000000 4 1 0 -1.032330 -0.596016 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.2691403 235.2691403 117.6345701 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4278374577 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= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 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') (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=992019. 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) = -26.6153235047 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0113 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 30 NOA= 4 NOB= 4 NVA= 26 NVB= 26 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=970043. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.16D-15 1.11D-08 XBig12= 8.58D+00 2.15D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.16D-15 1.11D-08 XBig12= 6.51D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.82D-05 4.88D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.80D-07 5.50D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.69D-10 7.98D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.67D-14 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 1.15D-16 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.30 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') (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 -- -6.77131 -0.51258 -0.35082 -0.35082 Alpha virt. eigenvalues -- -0.06604 0.16852 0.17936 0.17936 0.38111 Alpha virt. eigenvalues -- 0.38111 0.44416 0.47377 0.90341 0.90341 Alpha virt. eigenvalues -- 0.91320 1.17085 1.17085 1.57626 1.62092 Alpha virt. eigenvalues -- 1.62092 2.00618 2.21207 2.39263 2.39263 Alpha virt. eigenvalues -- 2.55264 2.55264 3.00246 3.24554 3.24554 Alpha virt. eigenvalues -- 3.46242 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77131 -0.51258 -0.35082 -0.35082 -0.06604 1 1 B 1S 0.99266 -0.19937 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40988 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40988 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48408 6 3S -0.01701 0.27972 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12738 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12738 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61548 10 4XX -0.00975 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00975 0.00898 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 -0.00070 0.16260 0.00000 0.28056 0.00000 17 2S 0.00307 0.11349 0.00000 0.29208 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 0.01424 21 3 H 1S -0.00070 0.16260 0.24297 -0.14028 0.00000 22 2S 0.00307 0.11349 0.25295 -0.14604 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 0.01424 26 4 H 1S -0.00070 0.16260 -0.24297 -0.14028 0.00000 27 2S 0.00307 0.11349 -0.25295 -0.14604 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 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16852 0.17936 0.17936 0.38111 0.38111 1 1 B 1S -0.16527 0.00000 0.00000 0.00000 0.00000 2 2S 0.24493 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31820 -0.98411 0.00000 4 2PY 0.00000 -0.31820 0.00000 0.00000 -0.98411 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57327 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84813 1.33998 0.00000 8 3PY 0.00000 -1.84813 0.00000 0.00000 1.33998 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00876 -0.02908 0.00000 0.00000 0.03331 11 4YY 0.00876 0.02908 0.00000 0.00000 -0.03331 12 4ZZ 0.02882 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03358 0.03846 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 -0.07802 0.11075 0.00000 0.00000 -0.22071 17 2S -1.26461 1.91969 0.00000 0.00000 -0.09984 18 3PX 0.00000 0.00000 0.02363 0.00414 0.00000 19 3PY -0.00564 0.00364 0.00000 0.00000 0.03944 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07802 -0.05538 -0.09592 -0.19114 0.11036 22 2S -1.26461 -0.95985 -1.66250 -0.08646 0.04992 23 3PX -0.00488 -0.01181 0.00318 0.03062 -0.01529 24 3PY 0.00282 -0.01681 0.01181 -0.01529 0.01296 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07802 -0.05538 0.09592 0.19114 0.11036 27 2S -1.26461 -0.95985 1.66250 0.08646 0.04992 28 3PX 0.00488 0.01181 0.00318 0.03062 0.01529 29 3PY 0.00282 -0.01681 -0.01181 0.01529 0.01296 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 -- 0.44416 0.47377 0.90341 0.90341 0.91320 1 1 B 1S 0.00000 -0.03927 0.00000 0.00000 0.05075 2 2S 0.00000 -1.49855 0.00000 0.00000 -1.40820 3 2PX 0.00000 0.00000 0.59265 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59265 0.00000 5 2PZ 1.17923 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74819 0.00000 0.00000 3.38330 7 3PX 0.00000 0.00000 -1.46067 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46067 0.00000 9 3PZ -1.12329 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14029 0.00000 0.37107 0.15911 11 4YY 0.00000 -0.14029 0.00000 -0.37107 0.15911 12 4ZZ 0.00000 0.04424 0.00000 0.00000 -0.26115 13 4XY 0.00000 0.00000 0.42848 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 -0.28171 0.00000 -0.84339 0.61219 17 2S 0.00000 -0.36613 0.00000 1.87765 -1.40660 18 3PX 0.00000 0.00000 0.04954 0.00000 0.00000 19 3PY 0.00000 -0.00440 0.00000 -0.07714 0.05333 20 3PZ 0.01330 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28171 -0.73040 0.42170 0.61219 22 2S 0.00000 -0.36613 1.62609 -0.93883 -1.40660 23 3PX 0.00000 -0.00381 -0.04547 0.05485 0.04619 24 3PY 0.00000 0.00220 0.05485 0.01787 -0.02667 25 3PZ 0.01330 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28171 0.73040 0.42170 0.61219 27 2S 0.00000 -0.36613 -1.62609 -0.93883 -1.40660 28 3PX 0.00000 0.00381 -0.04547 -0.05485 -0.04619 29 3PY 0.00000 0.00220 -0.05485 0.01787 -0.02667 30 3PZ 0.01330 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 1.57626 1.62092 1.62092 1 1 B 1S 0.00000 0.00000 0.06783 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01303 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18741 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18741 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57325 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40418 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40418 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42600 0.00000 0.69902 11 4YY 0.00000 0.00000 -0.42600 0.00000 -0.69902 12 4ZZ 0.00000 0.00000 1.08909 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80716 0.00000 14 4XZ 0.86901 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86901 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41389 0.00000 0.74577 17 2S 0.00000 0.00000 0.00185 0.00000 -0.11397 18 3PX 0.00000 0.00000 0.00000 0.28439 0.00000 19 3PY 0.00000 0.00000 0.07633 0.00000 0.15183 20 3PZ 0.00000 0.22779 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41389 0.64586 -0.37289 22 2S 0.00000 0.00000 0.00185 -0.09870 0.05699 23 3PX 0.00000 0.00000 0.06611 0.18497 0.05740 24 3PY 0.00000 0.00000 -0.03817 0.05740 0.25125 25 3PZ 0.19727 -0.11389 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41389 -0.64586 -0.37289 27 2S 0.00000 0.00000 0.00185 0.09870 0.05699 28 3PX 0.00000 0.00000 -0.06611 0.18497 -0.05740 29 3PY 0.00000 0.00000 -0.03817 -0.05740 0.25125 30 3PZ -0.19727 -0.11389 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21207 2.39263 2.39263 2.55264 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 -0.29832 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17294 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 -0.47778 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20012 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39830 14 4XZ 0.00000 0.00000 -0.61600 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61600 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57798 0.00000 0.00000 0.00000 0.80720 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60455 0.00000 0.83947 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12520 22 2S 0.00000 0.00000 0.00000 0.00000 0.51330 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05510 24 3PY -0.50054 0.00000 0.00000 0.00000 0.49785 25 3PZ 0.00000 0.60455 0.72700 -0.41974 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.12520 27 2S 0.00000 0.00000 0.00000 0.00000 -0.51330 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05510 29 3PY 0.50054 0.00000 0.00000 0.00000 -0.49785 30 3PZ 0.00000 0.60455 -0.72700 -0.41974 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55264 3.00246 3.24554 3.24554 3.46242 1 1 B 1S 0.00000 -0.13552 0.00000 0.00000 -0.45587 2 2S 0.00000 1.19146 0.00000 0.00000 4.04103 3 2PX 0.00000 0.00000 -0.97698 0.00000 0.00000 4 2PY -0.29832 0.00000 0.00000 0.97698 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84556 0.00000 0.00000 0.72772 7 3PX 0.00000 0.00000 -0.18111 0.00000 0.00000 8 3PY -0.47778 0.00000 0.00000 0.18111 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34494 0.14041 0.00000 -0.94217 -2.35332 11 4YY 0.34494 0.14041 0.00000 0.94217 -2.35332 12 4ZZ 0.00000 -0.79459 0.00000 0.00000 -1.89198 13 4XY 0.00000 0.00000 1.08793 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 -0.14457 -0.24830 0.00000 -0.66462 0.31099 17 2S 0.59270 -0.45653 0.00000 -0.39124 -0.16929 18 3PX 0.00000 0.00000 -0.30385 0.00000 0.00000 19 3PY -0.34254 0.74069 0.00000 1.07840 -0.30134 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07229 -0.24830 0.57557 0.33231 0.31099 22 2S -0.29635 -0.45653 0.33883 0.19562 -0.16929 23 3PX 0.49785 0.64146 -0.88476 -0.33539 -0.26097 24 3PY 0.51977 -0.37035 0.33539 0.49749 0.15067 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07229 -0.24830 -0.57557 0.33231 0.31099 27 2S -0.29635 -0.45653 -0.33883 0.19562 -0.16929 28 3PX -0.49785 -0.64146 -0.88476 0.33539 0.26097 29 3PY 0.51977 -0.37035 -0.33539 0.49749 0.15067 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 0.33600 4 2PY 0.00000 0.00000 0.00000 0.33600 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14531 0.18417 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10442 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10442 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.00000 -0.01849 0.00000 11 4YY -0.02293 0.00491 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 -0.06621 0.10806 0.00000 0.22999 0.00000 17 2S -0.03915 0.07581 0.00000 0.23944 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00683 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06621 0.10806 0.19918 -0.11499 0.00000 22 2S -0.03915 0.07581 0.20736 -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 -0.06621 0.10806 -0.19918 -0.11499 0.00000 27 2S -0.03915 0.07581 -0.20736 -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 0.15707 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 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 0.09099 0.00000 0.07147 0.00000 -0.00972 17 2S 0.06339 0.00000 0.07441 0.00000 -0.01120 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 0.09099 0.06190 -0.03574 0.00000 0.00926 22 2S 0.06339 0.06444 -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 0.09099 -0.06190 -0.03574 0.00000 0.00926 27 2S 0.06339 -0.06444 -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 0.21030 17 2S 0.20080 0.19640 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 -0.02584 -0.04504 0.00285 -0.00095 0.00000 22 2S -0.04504 -0.05953 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 -0.02584 -0.04504 -0.00285 -0.00095 0.00000 27 2S -0.04504 -0.05953 -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 0.21030 22 2S 0.20080 0.19640 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 -0.02584 -0.04504 -0.00225 -0.00200 0.00000 27 2S -0.04504 -0.05953 -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 0.21030 27 2S 0.20080 0.19640 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 0.33600 4 2PY 0.00000 0.00000 0.00000 0.33600 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02887 0.15613 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 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 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 0.03036 0.00000 0.09271 0.00000 17 2S -0.00421 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 0.03036 0.06953 0.02318 0.00000 22 2S -0.00421 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 0.03036 0.06953 0.02318 0.00000 27 2S -0.00421 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 0.15707 7 3PX 0.00000 0.03245 8 3PY 0.00000 0.00000 0.03245 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 0.04611 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 0.03459 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 0.03459 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 0.21030 17 2S 0.13218 0.19640 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 -0.01744 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 -0.01744 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 0.21030 22 2S 0.13218 0.19640 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 -0.01744 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 0.21030 27 2S 0.13218 0.19640 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 0.59344 3 2PX 0.67471 4 2PY 0.67471 5 2PZ 0.00000 6 3S 0.51243 7 3PX 0.21649 8 3PY 0.21649 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52502 17 2S 0.50030 18 3PX 0.00115 19 3PY 0.00503 20 3PZ 0.00000 21 3 H 1S 0.52502 22 2S 0.50030 23 3PX 0.00406 24 3PY 0.00212 25 3PZ 0.00000 26 4 H 1S 0.52502 27 2S 0.50030 28 3PX 0.00406 29 3PY 0.00212 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.672922 0.410864 0.410864 0.410864 2 H 0.410864 0.671493 -0.025431 -0.025431 3 H 0.410864 -0.025431 0.671493 -0.025431 4 H 0.410864 -0.025431 -0.025431 0.671493 Mulliken charges: 1 1 B 0.094486 2 H -0.031495 3 H -0.031495 4 H -0.031495 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513585 2 H -0.171187 3 H -0.171193 4 H -0.171193 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8161 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= -9.0161 YY= -9.0161 ZZ= -6.9764 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= 0.1133 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1133 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5248 YYYY= -22.5248 ZZZZ= -6.6207 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5083 XXZZ= -5.0884 YYZZ= -5.0884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.427837457665D+00 E-N=-7.542913513111D+01 KE= 2.631880912406D+01 Symmetry A1 KE= 2.486196991378D+01 Symmetry A2 KE= 5.920506173101D-34 Symmetry B1 KE= 1.456839210272D+00 Symmetry B2 KE= 3.776312167942D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771309 10.797529 2 (A1')--O -0.512582 0.905036 3 (E')--O -0.350823 0.728420 4 (E')--O -0.350823 0.728420 5 (A2")--V -0.066042 0.640343 6 (A1')--V 0.168516 0.934881 7 (E')--V 0.179358 0.644433 8 (E')--V 0.179358 0.644433 9 (E')--V 0.381108 1.276162 10 (E')--V 0.381108 1.276162 11 (A2")--V 0.444159 1.575602 12 (A1')--V 0.473767 1.100000 13 (E')--V 0.903413 2.068532 14 (E')--V 0.903413 2.068532 15 (A1')--V 0.913205 2.206502 16 (E")--V 1.170849 1.998434 17 (E")--V 1.170849 1.998434 18 (A1')--V 1.576262 2.551810 19 (E')--V 1.620921 2.663242 20 (E')--V 1.620921 2.663242 21 (A2')--V 2.006177 2.767861 22 (A2")--V 2.212071 2.992662 23 (E")--V 2.392628 3.187070 24 (E")--V 2.392628 3.187070 25 (E')--V 2.552635 3.394797 26 (E')--V 2.552635 3.394797 27 (A1')--V 3.002456 4.297832 28 (E')--V 3.245541 4.547335 29 (E')--V 3.245541 4.547335 30 (A1')--V 3.462422 7.478786 Total kinetic energy from orbitals= 2.631880912406D+01 Exact polarizability: 15.862 0.000 15.862 0.000 0.000 8.182 Approx polarizability: 18.720 0.000 18.720 0.000 0.000 10.591 ******************************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: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99964 -6.68876 2 B 1 S Val( 2S) 0.98275 -0.10374 3 B 1 S Ryd( 3S) 0.00000 0.54804 4 B 1 S Ryd( 4S) 0.00000 3.40492 5 B 1 px Val( 2p) 0.85878 0.10712 6 B 1 px Ryd( 3p) 0.00000 0.37497 7 B 1 py Val( 2p) 0.85878 0.10712 8 B 1 py Ryd( 3p) 0.00000 0.37497 9 B 1 pz Val( 2p) 0.00000 -0.03565 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01380 12 B 1 dxz Ryd( 3d) 0.00000 1.39266 13 B 1 dyz Ryd( 3d) 0.00000 1.39266 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01380 15 B 1 dz2 Ryd( 3d) 0.00060 1.67382 16 H 2 S Val( 1S) 1.09855 -0.03967 17 H 2 S Ryd( 2S) 0.00012 0.73978 18 H 2 px Ryd( 2p) 0.00001 2.26002 19 H 2 py Ryd( 2p) 0.00045 2.89226 20 H 2 pz Ryd( 2p) 0.00000 2.18386 21 H 3 S Val( 1S) 1.09855 -0.03967 22 H 3 S Ryd( 2S) 0.00012 0.73978 23 H 3 px Ryd( 2p) 0.00034 2.73420 24 H 3 py Ryd( 2p) 0.00012 2.41808 25 H 3 pz Ryd( 2p) 0.00000 2.18386 26 H 4 S Val( 1S) 1.09855 -0.03967 27 H 4 S Ryd( 2S) 0.00012 0.73978 28 H 4 px Ryd( 2p) 0.00034 2.73420 29 H 4 py Ryd( 2p) 0.00012 2.41808 30 H 4 pz Ryd( 2p) 0.00000 2.18386 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29740 1.99964 2.70030 0.00266 4.70260 H 2 -0.09913 0.00000 1.09855 0.00059 1.09913 H 3 -0.09913 0.00000 1.09855 0.00059 1.09913 H 4 -0.09913 0.00000 1.09855 0.00059 1.09913 ======================================================================= * Total * 0.00000 1.99964 5.99594 0.00442 8.00000 Natural Population -------------------------------------------------------- Core 1.99964 ( 99.9820% of 2) Valence 5.99594 ( 99.9323% 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 7.99446 0.00554 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99482 ( 99.914% of 6) ================== ============================ Total Lewis 7.99446 ( 99.931% of 8) ----------------------------------------------------- Valence non-Lewis 0.00512 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00554 ( 0.069% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99827) 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. (1.99827) 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. (1.99827) 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. (0.00171) 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. (0.00171) 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. (0.00171) 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 0.020 1. BD ( 1) B 1 - H 2 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 2. BD ( 1) B 1 - H 3 / 30. BD*( 1) B 1 - H 4 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 28. BD*( 1) B 1 - H 2 0.55 0.87 0.020 3. BD ( 1) B 1 - H 4 / 29. BD*( 1) B 1 - H 3 0.55 0.87 0.020 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 1.99827 -0.43094 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99827 -0.43094 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99827 -0.43094 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68879 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54804 6. RY*( 1) B 1 0.00000 3.40492 7. RY*( 2) B 1 0.00000 0.37497 8. RY*( 3) B 1 0.00000 0.37497 9. RY*( 4) B 1 0.00000 -0.03565 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00345 12. RY*( 7) B 1 0.00000 1.39266 13. RY*( 8) B 1 0.00000 1.39266 14. RY*( 9) B 1 0.00000 2.00345 15. RY*( 10) B 1 0.00001 1.66982 16. RY*( 1) H 2 0.00013 0.75922 17. RY*( 2) H 2 0.00001 2.26002 18. RY*( 3) H 2 0.00000 2.87040 19. RY*( 4) H 2 0.00000 2.18386 20. RY*( 1) H 3 0.00013 0.75922 21. RY*( 2) H 3 0.00000 2.71832 22. RY*( 3) H 3 0.00001 2.41209 23. RY*( 4) H 3 0.00000 2.18386 24. RY*( 1) H 4 0.00013 0.75922 25. RY*( 2) H 4 0.00000 2.71832 26. RY*( 3) H 4 0.00001 2.41209 27. RY*( 4) H 4 0.00000 2.18386 28. BD*( 1) B 1 - H 2 0.00171 0.43877 29. BD*( 1) B 1 - H 3 0.00171 0.43877 30. BD*( 1) B 1 - H 4 0.00171 0.43877 ------------------------------- Total Lewis 7.99446 ( 99.9307%) Valence non-Lewis 0.00512 ( 0.0640%) Rydberg non-Lewis 0.00042 ( 0.0052%) ------------------------------- 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 --- -39.8147 -38.4503 -38.4492 -0.0053 0.1238 0.2885 Low frequencies --- 1162.4792 1212.8343 1212.8370 Diagonal vibrational polarizability: 0.7169246 0.7168245 1.8440735 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 -- 1162.4792 1212.8343 1212.8370 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9977 0.9595 0.9595 IR Inten -- 92.6010 14.0311 14.0347 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 -- 2584.0769 2717.4208 2717.4220 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9650 4.9048 4.9048 IR Inten -- 0.0000 126.2675 126.2580 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 -- 7.67096 7.67096 15.34193 X -0.52573 0.85065 0.00000 Y 0.85065 0.52573 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.29112 11.29112 5.64556 Rotational constants (GHZ): 235.26914 235.26914 117.63457 Zero-point vibrational energy 69425.7 (Joules/Mol) 16.59314 (Kcal/Mol) Vibrational temperatures: 1672.55 1745.00 1745.00 3717.91 3909.76 (Kelvin) 3909.76 Zero-point correction= 0.026443 (Hartree/Particle) Thermal correction to Energy= 0.029327 Thermal correction to Enthalpy= 0.030271 Thermal correction to Gibbs Free Energy= 0.008892 Sum of electronic and zero-point Energies= -26.588881 Sum of electronic and thermal Energies= -26.585997 Sum of electronic and thermal Enthalpies= -26.585053 Sum of electronic and thermal Free Energies= -26.606431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.403 6.588 44.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.004 Vibrational 16.625 0.627 0.127 Q Log10(Q) Ln(Q) Total Bot 0.812661D-04 -4.090091 -9.417782 Total V=0 0.118236D+09 8.072751 18.588196 Vib (Bot) 0.693831D-12 -12.158746 -27.996548 Vib (V=0) 0.100947D+01 0.004095 0.009429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.566872D+02 1.753485 4.037549 ***** 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 0.000144746 0.000000000 3 1 -0.000125354 -0.000072373 0.000000000 4 1 0.000125354 -0.000072373 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144746 RMS 0.000072373 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 0.41956 Y1 0.00000 0.41956 Z1 0.00000 0.00000 0.12130 X2 -0.04032 0.00000 0.00000 0.03340 Y2 0.00000 -0.23939 0.00000 0.00000 0.25103 Z2 0.00000 0.00000 -0.04044 0.00000 0.00000 X3 -0.18962 -0.08620 0.00000 0.00346 0.00125 Y3 -0.08620 -0.09009 0.00000 -0.01732 -0.00582 Z3 0.00000 0.00000 -0.04043 0.00000 0.00000 X4 -0.18962 0.08620 0.00000 0.00346 -0.00125 Y4 0.08620 -0.09009 0.00000 0.01732 -0.00582 Z4 0.00000 0.00000 -0.04043 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01344 X3 0.00000 0.19662 Y3 0.00000 0.09424 0.08781 Z3 0.01350 0.00000 0.00000 0.01344 X4 0.00000 -0.01046 0.00929 0.00000 0.19662 Y4 0.00000 -0.00929 0.00810 0.00000 -0.09424 Z4 0.01350 0.00000 0.00000 0.01350 0.00000 Y4 Z4 Y4 0.08781 Z4 0.00000 0.01344 ITU= 0 Eigenvalues --- 0.07541 0.07541 0.13857 0.25468 0.56336 Eigenvalues --- 0.56336 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 8.44D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-16 for atom 4. 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 2.25261 0.00014 0.00000 0.00057 0.00057 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95082 -0.00013 0.00000 -0.00049 -0.00049 -1.95131 Y3 -1.12631 -0.00007 0.00000 -0.00028 -0.00028 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95082 0.00013 0.00000 0.00049 0.00049 1.95131 Y4 -1.12631 -0.00007 0.00000 -0.00028 -0.00028 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000284 0.001200 YES Predicted change in Energy=-1.234002D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|B1H3|BB1916|01-M ay-2018|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||B H3 frequency and MOs||0,1|B,0.,0.,0.|H,-0.0000000029,1.192032,0.|H,-1. 0323299927,-0.5960160025,0.|H,1.0323299956,-0.5960159975,0.||Version=E M64W-G09RevD.01|State=1-A1'|HF=-26.6153235|RMSD=1.323e-009|RMSF=7.237e -005|ZeroPoint=0.0264429|Thermal=0.0293268|Dipole=0.,0.,0.|DipoleDeriv =0.5330616,0.,0.,0.,0.5330097,0.,0.,0.,0.4746845,-0.0876273,0.,0.,0.,- 0.2677167,0.,0.,0.,-0.1582173,-0.2227057,-0.0779724,0.,-0.0779645,-0.1 326481,0.,0.,0.,-0.1582255,-0.2227057,0.0779724,0.,0.0779645,-0.132648 1,0.,0.,0.,-0.1582255|Polar=15.8617927,0.,15.8618858,0.,0.,8.1824644|P G=D03H [O(B1),3C2(H1)]|NImag=0||0.41956308,0.,0.41956296,0.,0.,0.12130 051,-0.04032099,0.,0.,0.03339956,0.,-0.23939094,0.,0.,0.25102668,0.,0. ,-0.04043609,0.,0.,0.01344111,-0.18962225,-0.08620016,0.,0.00346005,0. 00125183,0.,0.19661990,-0.08619982,-0.09008724,0.,-0.01732050,-0.00581 720,0.,0.09423531,0.08780635,0.,0.,-0.04043415,0.,0.,0.01349749,0.,0., 0.01344111,-0.18962225,0.08620016,0.,0.00346005,-0.00125183,0.,-0.0104 5583,0.00928616,0.,0.19661990,0.08619982,-0.09008724,0.,0.01732050,-0. 00581720,0.,-0.00928616,0.00809867,0.,-0.09423531,0.08780634,0.,0.,-0. 04043415,0.,0.,0.01349749,0.,0.,0.01349749,0.,0.,0.01344111||0.,0.,0., 0.,-0.00014475,0.,0.00012535,0.00007237,0.,-0.00012535,0.00007237,0.|| |@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 01 16:19:46 2018.