Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 180. 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 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\SG2317_BH3_symsim_opy.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. 1.19243 0. H 1.03267 -0.59622 0. H -1.03267 -0.59622 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 1.192429 0.000000 3 1 0 1.032674 -0.596215 0.000000 4 1 0 -1.032674 -0.596215 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192429 0.000000 3 H 1.192429 2.065348 0.000000 4 H 1.192429 2.065348 2.065348 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 1.192429 0.000000 3 1 0 1.032674 -0.596215 0.000000 4 1 0 -1.032674 -0.596215 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1124589 235.1124589 117.5562295 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 7.4253637006 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= 4.20D-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) = -26.6153236155 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= 6.52D-02 1.44D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.78D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.85D-07 5.52D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.71D-10 8.01D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.72D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 8.33D-17 Solved reduced A of dimension 45 with 9 vectors. Isotropic polarizability for W= 0.000000 13.31 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 -- -6.77143 -0.51252 -0.35078 -0.35078 Alpha virt. eigenvalues -- -0.06606 0.16834 0.17926 0.17926 0.38116 Alpha virt. eigenvalues -- 0.38116 0.44413 0.47387 0.90324 0.90324 Alpha virt. eigenvalues -- 0.91294 1.17085 1.17085 1.57594 1.62051 Alpha virt. eigenvalues -- 1.62051 2.00618 2.21187 2.39224 2.39224 Alpha virt. eigenvalues -- 2.55196 2.55196 3.00160 3.24464 3.24464 Alpha virt. eigenvalues -- 3.46276 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77143 -0.51252 -0.35078 -0.35078 -0.06606 1 1 B 1S 0.99266 -0.19934 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.40981 0.00000 4 2PY 0.00000 0.00000 0.40981 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48411 6 3S -0.01701 0.27984 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.12741 0.00000 8 3PY 0.00000 0.00000 0.12741 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00899 -0.02255 0.00000 0.00000 11 4YY -0.00974 0.00899 0.02255 0.00000 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.02604 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 0.16256 0.28054 0.00000 0.00000 17 2S 0.00307 0.11351 0.29215 0.00000 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00586 0.00000 19 3PY -0.00031 -0.01021 -0.00846 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16256 -0.14027 0.24295 0.00000 22 2S 0.00307 0.11351 -0.14608 0.25301 0.00000 23 3PX -0.00027 -0.00884 0.00620 -0.00488 0.00000 24 3PY 0.00016 0.00511 0.00228 0.00620 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16256 -0.14027 -0.24295 0.00000 27 2S 0.00307 0.11351 -0.14608 -0.25301 0.00000 28 3PX 0.00027 0.00884 -0.00620 -0.00488 0.00000 29 3PY 0.00016 0.00511 0.00228 -0.00620 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 -- 0.16834 0.17926 0.17926 0.38116 0.38116 1 1 B 1S -0.16532 0.00000 0.00000 0.00000 0.00000 2 2S 0.24495 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.31851 -0.98426 0.00000 4 2PY 0.00000 -0.31851 0.00000 0.00000 -0.98426 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57074 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84689 1.34083 0.00000 8 3PY 0.00000 -1.84689 0.00000 0.00000 1.34083 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 -0.02907 0.00000 0.00000 0.03336 11 4YY 0.00874 0.02907 0.00000 0.00000 -0.03336 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03357 0.03853 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 -0.07814 0.11077 0.00000 0.00000 -0.22065 17 2S -1.26357 1.91843 0.00000 0.00000 -0.10080 18 3PX 0.00000 0.00000 0.02362 0.00417 0.00000 19 3PY -0.00565 0.00365 0.00000 0.00000 0.03948 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07814 -0.05539 -0.09593 -0.19109 0.11033 22 2S -1.26357 -0.95921 -1.66141 -0.08729 0.05040 23 3PX -0.00489 -0.01181 0.00317 0.03065 -0.01529 24 3PY 0.00282 -0.01681 0.01181 -0.01529 0.01300 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07814 -0.05539 0.09593 0.19109 0.11033 27 2S -1.26357 -0.95921 1.66141 0.08729 0.05040 28 3PX 0.00489 0.01181 0.00317 0.03065 0.01529 29 3PY 0.00282 -0.01681 -0.01181 0.01529 0.01300 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 -- 0.44413 0.47387 0.90324 0.90324 0.91294 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05072 2 2S 0.00000 -1.49870 0.00000 0.00000 -1.40813 3 2PX 0.00000 0.00000 0.00000 0.59256 0.00000 4 2PY 0.00000 0.00000 0.59256 0.00000 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74727 0.00000 0.00000 3.38172 7 3PX 0.00000 0.00000 0.00000 -1.45995 0.00000 8 3PY 0.00000 0.00000 -1.45995 0.00000 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.37082 0.00000 0.15897 11 4YY 0.00000 -0.14031 -0.37082 0.00000 0.15897 12 4ZZ 0.00000 0.04426 0.00000 0.00000 -0.26087 13 4XY 0.00000 0.00000 0.00000 0.42819 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 -0.28179 -0.84367 0.00000 0.61225 17 2S 0.00000 -0.36574 1.87700 0.00000 -1.40613 18 3PX 0.00000 0.00000 0.00000 0.04949 0.00000 19 3PY 0.00000 -0.00434 -0.07696 0.00000 0.05323 20 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28179 0.42183 -0.73064 0.61225 22 2S 0.00000 -0.36574 -0.93850 1.62553 -1.40613 23 3PX 0.00000 -0.00376 0.05475 -0.04535 0.04610 24 3PY 0.00000 0.00217 0.01788 0.05475 -0.02662 25 3PZ 0.01327 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28179 0.42183 0.73064 0.61225 27 2S 0.00000 -0.36574 -0.93850 -1.62553 -1.40613 28 3PX 0.00000 0.00376 -0.05475 -0.04535 -0.04610 29 3PY 0.00000 0.00217 0.01788 -0.05475 -0.02662 30 3PZ 0.01327 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 1.57594 1.62051 1.62051 1 1 B 1S 0.00000 0.00000 0.06776 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01234 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18671 4 2PY 0.00000 0.00000 0.00000 -0.18671 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57338 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40449 8 3PY 0.00000 0.00000 0.00000 -0.40449 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42596 0.69914 0.00000 11 4YY 0.00000 0.00000 -0.42596 -0.69914 0.00000 12 4ZZ 0.00000 0.00000 1.08896 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80729 14 4XZ 0.86908 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86908 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41357 0.74536 0.00000 17 2S 0.00000 0.00000 0.00188 -0.11372 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28427 19 3PY 0.00000 0.00000 0.07636 0.15178 0.00000 20 3PZ 0.00000 0.22781 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41357 -0.37268 0.64550 22 2S 0.00000 0.00000 0.00188 0.05686 -0.09849 23 3PX 0.00000 0.00000 0.06613 0.05737 0.18490 24 3PY 0.00000 0.00000 -0.03818 0.25114 0.05737 25 3PZ 0.19729 -0.11391 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41357 -0.37268 -0.64550 27 2S 0.00000 0.00000 0.00188 0.05686 0.09849 28 3PX 0.00000 0.00000 -0.06613 -0.05737 0.18490 29 3PY 0.00000 0.00000 -0.03818 0.25114 -0.05737 30 3PZ -0.19729 -0.11391 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21187 2.39224 2.39224 2.55196 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 -0.29783 5 2PZ 0.00000 -0.17255 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 -0.47796 9 3PZ 0.00000 -0.20024 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34459 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34459 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 0.00000 -0.61566 0.00000 15 4YZ 0.00000 0.00000 -0.61566 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14455 17 2S 0.00000 0.00000 0.00000 0.00000 0.59253 18 3PX 0.57797 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34236 20 3PZ 0.00000 0.60452 0.83934 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07227 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29627 23 3PX -0.28899 0.00000 0.00000 0.00000 0.49775 24 3PY -0.50054 0.00000 0.00000 0.00000 0.51978 25 3PZ 0.00000 0.60452 -0.41967 0.72689 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07227 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29627 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.49775 29 3PY 0.50054 0.00000 0.00000 0.00000 0.51978 30 3PZ 0.00000 0.60452 -0.41967 -0.72689 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55196 3.00160 3.24464 3.24464 3.46276 1 1 B 1S 0.00000 -0.13600 0.00000 0.00000 -0.45572 2 2S 0.00000 1.19315 0.00000 0.00000 4.04075 3 2PX -0.29783 0.00000 0.00000 -0.97567 0.00000 4 2PY 0.00000 0.00000 0.97567 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84660 0.00000 0.00000 0.72635 7 3PX -0.47796 0.00000 0.00000 -0.18149 0.00000 8 3PY 0.00000 0.00000 0.18149 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.13834 -0.94147 0.00000 -2.35329 11 4YY 0.00000 0.13834 0.94147 0.00000 -2.35329 12 4ZZ 0.00000 -0.79597 0.00000 0.00000 -1.89153 13 4XY -0.39790 0.00000 0.00000 1.08711 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 -0.24745 -0.66337 0.00000 0.31076 17 2S 0.00000 -0.45669 -0.39141 0.00000 -0.16867 18 3PX 0.80716 0.00000 0.00000 -0.30358 0.00000 19 3PY 0.00000 0.74020 1.07806 0.00000 -0.30195 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12518 -0.24745 0.33168 0.57449 0.31076 22 2S 0.51315 -0.45669 0.19570 0.33897 -0.16867 23 3PX -0.05498 0.64103 -0.33536 -0.88444 -0.26149 24 3PY 0.49775 -0.37010 0.49720 0.33536 0.15097 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12518 -0.24745 0.33168 -0.57449 0.31076 27 2S -0.51315 -0.45669 0.19570 -0.33897 -0.16867 28 3PX -0.05498 -0.64103 0.33536 -0.88444 0.26149 29 3PY -0.49775 -0.37010 0.49720 -0.33536 0.15097 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05023 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33589 4 2PY 0.00000 0.00000 0.00000 0.33589 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14534 0.18425 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01848 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 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 -0.06619 0.10804 0.00000 0.22994 0.00000 17 2S -0.03916 0.07582 0.00000 0.23945 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 -0.06619 0.10804 0.19913 -0.11497 0.00000 22 2S -0.03916 0.07582 0.20737 -0.11973 0.00000 23 3PX 0.00299 -0.00591 -0.00400 0.00508 0.00000 24 3PY -0.00172 0.00341 0.00508 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06619 0.10804 -0.19913 -0.11497 0.00000 27 2S -0.03916 0.07582 -0.20737 -0.11973 0.00000 28 3PX -0.00299 0.00591 -0.00400 -0.00508 0.00000 29 3PY -0.00172 0.00341 -0.00508 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15720 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03247 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00536 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 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 0.09101 0.00000 0.07149 0.00000 -0.00972 17 2S 0.06342 0.00000 0.07445 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 0.09101 0.06191 -0.03574 0.00000 0.00926 22 2S 0.06342 0.06447 -0.03722 0.00000 0.00857 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 0.09101 -0.06191 -0.03574 0.00000 0.00926 27 2S 0.06342 -0.06447 -0.03722 0.00000 0.00857 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 0.01516 -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 -0.01318 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 0.01318 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 0.21026 17 2S 0.20082 0.19649 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04506 0.00285 -0.00095 0.00000 22 2S -0.04506 -0.05957 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 -0.02585 -0.04506 -0.00285 -0.00095 0.00000 27 2S -0.04506 -0.05957 -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 0.21026 22 2S 0.20082 0.19649 23 3PX -0.00699 -0.00629 0.00028 24 3PY 0.00403 0.00363 -0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02585 -0.04506 -0.00224 -0.00200 0.00000 27 2S -0.04506 -0.05957 -0.00135 -0.00265 0.00000 28 3PX 0.00224 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 0.21026 27 2S 0.20082 0.19649 28 3PX 0.00699 0.00629 0.00028 29 3PY 0.00403 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 2.05023 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33589 4 2PY 0.00000 0.00000 0.00000 0.33589 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15620 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06513 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06513 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 -0.00196 0.03033 0.00000 0.09264 0.00000 17 2S -0.00421 0.03986 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 -0.00196 0.03033 0.06948 0.02316 0.00000 22 2S -0.00421 0.03986 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 -0.00196 0.03033 0.06948 0.02316 0.00000 27 2S -0.00421 0.03986 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 0.15720 7 3PX 0.00000 0.03247 8 3PY 0.00000 0.00000 0.03247 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 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 0.03079 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04614 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 0.03079 0.02466 0.00822 0.00000 0.00353 22 2S 0.04375 0.03461 0.01154 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 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04375 0.03461 0.01154 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 0.21026 17 2S 0.13220 0.19649 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 0.00014 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 0.00014 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 0.21026 22 2S 0.13220 0.19649 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 0.21026 27 2S 0.13220 0.19649 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 0.59339 3 2PX 0.67450 4 2PY 0.67450 5 2PZ 0.00000 6 3S 0.51267 7 3PX 0.21656 8 3PY 0.21656 9 3PZ 0.00000 10 4XX 0.01592 11 4YY 0.01592 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52489 17 2S 0.50046 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52489 22 2S 0.50046 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52489 27 2S 0.50046 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673054 0.410796 0.410796 0.410796 2 H 0.410796 0.671560 -0.025418 -0.025418 3 H 0.410796 -0.025418 0.671560 -0.025418 4 H 0.410796 -0.025418 -0.025418 0.671560 Mulliken charges: 1 1 B 0.094558 2 H -0.031519 3 H -0.031519 4 H -0.031519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513715 2 H -0.171230 3 H -0.171236 4 H -0.171236 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8292 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= -9.0174 YY= -9.0174 ZZ= -6.9778 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1136 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1136 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5375 YYYY= -22.5375 ZZZZ= -6.6231 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5125 XXZZ= -5.0912 YYZZ= -5.0912 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425363700619D+00 E-N=-7.542321678287D+01 KE= 2.631760914791D+01 Symmetry A1 KE= 2.486118736211D+01 Symmetry A2 KE= 5.912555387249D-34 Symmetry B1 KE= 1.456421785800D+00 Symmetry B2 KE= 3.773665777821D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771434 10.797565 2 (A1')--O -0.512520 0.904818 3 (E')--O -0.350783 0.728211 4 (E')--O -0.350783 0.728211 5 (A2")--V -0.066057 0.640367 6 (A1')--V 0.168344 0.935122 7 (E')--V 0.179264 0.644653 8 (E')--V 0.179264 0.644653 9 (E')--V 0.381160 1.276311 10 (E')--V 0.381160 1.276311 11 (A2")--V 0.444128 1.575604 12 (A1')--V 0.473870 1.100171 13 (E')--V 0.903240 2.068369 14 (E')--V 0.903240 2.068369 15 (A1')--V 0.912937 2.206064 16 (E")--V 1.170853 1.998395 17 (E")--V 1.170853 1.998395 18 (A1')--V 1.575943 2.551260 19 (E')--V 1.620509 2.662563 20 (E')--V 1.620509 2.662563 21 (A2')--V 2.006183 2.767785 22 (A2")--V 2.211866 2.992312 23 (E")--V 2.392235 3.186630 24 (E")--V 2.392235 3.186630 25 (E')--V 2.551957 3.393916 26 (E')--V 2.551957 3.393916 27 (A1')--V 3.001596 4.298474 28 (E')--V 3.244642 4.545670 29 (E')--V 3.244642 4.545670 30 (A1')--V 3.462762 7.477518 Total kinetic energy from orbitals= 2.631760914791D+01 Exact polarizability: 15.872 0.000 15.872 0.000 0.000 8.185 Approx polarizability: 18.733 0.000 18.733 0.000 0.000 10.594 ******************************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 -6.68896 2 B 1 S Val( 2S) 0.98299 -0.10404 3 B 1 S Ryd( 3S) 0.00000 0.54798 4 B 1 S Ryd( 4S) 0.00000 3.40517 5 B 1 px Val( 2p) 0.85870 0.10689 6 B 1 px Ryd( 3p) 0.00000 0.37502 7 B 1 py Val( 2p) 0.85870 0.10689 8 B 1 py Ryd( 3p) 0.00000 0.37502 9 B 1 pz Val( 2p) 0.00000 -0.03570 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01301 12 B 1 dxz Ryd( 3d) 0.00000 1.39249 13 B 1 dyz Ryd( 3d) 0.00000 1.39249 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01301 15 B 1 dz2 Ryd( 3d) 0.00060 1.67353 16 H 2 S Val( 1S) 1.09851 -0.03983 17 H 2 S Ryd( 2S) 0.00012 0.73982 18 H 2 px Ryd( 2p) 0.00001 2.25975 19 H 2 py Ryd( 2p) 0.00045 2.89164 20 H 2 pz Ryd( 2p) 0.00000 2.18365 21 H 3 S Val( 1S) 1.09851 -0.03983 22 H 3 S Ryd( 2S) 0.00012 0.73982 23 H 3 px Ryd( 2p) 0.00034 2.73367 24 H 3 py Ryd( 2p) 0.00012 2.41772 25 H 3 pz Ryd( 2p) 0.00000 2.18365 26 H 4 S Val( 1S) 1.09851 -0.03983 27 H 4 S Ryd( 2S) 0.00012 0.73982 28 H 4 px Ryd( 2p) 0.00034 2.73367 29 H 4 py Ryd( 2p) 0.00012 2.41772 30 H 4 pz Ryd( 2p) 0.00000 2.18365 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 0.29730 1.99964 2.70040 0.00266 4.70270 H 2 -0.09910 0.00000 1.09851 0.00059 1.09910 H 3 -0.09910 0.00000 1.09851 0.00059 1.09910 H 4 -0.09910 0.00000 1.09851 0.00059 1.09910 ======================================================================= * 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 7.99443 0.00557 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99479 ( 99.913% of 6) ================== ============================ Total Lewis 7.99443 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00515 ( 0.064% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00557 ( 0.070% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99826) 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 -0.0202 0.0000 2. (1.99826) 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. (1.99826) 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( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0000 -0.0691 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( 0.52%)p99.99( 99.48%) 19. (0.00000) RY*( 4) H 2 s( 0.00%)p 1.00(100.00%) 20. (0.00013) RY*( 1) H 3 s( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 -0.0598 0.0345 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( 99.52%)p 0.00( 0.48%) -0.0013 0.9976 0.0598 0.0345 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. (0.00172) 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 -0.0202 0.0000 29. (0.00172) 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. (0.00172) 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 1.99826 -0.43087 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43087 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43087 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68899 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54798 6. RY*( 1) B 1 0.00000 3.40517 7. RY*( 2) B 1 0.00000 0.37502 8. RY*( 3) B 1 0.00000 0.37502 9. RY*( 4) B 1 0.00000 -0.03570 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00267 12. RY*( 7) B 1 0.00000 1.39249 13. RY*( 8) B 1 0.00000 1.39249 14. RY*( 9) B 1 0.00000 2.00267 15. RY*( 10) B 1 0.00001 1.66954 16. RY*( 1) H 2 0.00013 0.75932 17. RY*( 2) H 2 0.00001 2.25975 18. RY*( 3) H 2 0.00000 2.86973 19. RY*( 4) H 2 0.00000 2.18365 20. RY*( 1) H 3 0.00013 0.75932 21. RY*( 2) H 3 0.00000 2.71775 22. RY*( 3) H 3 0.00001 2.41172 23. RY*( 4) H 3 0.00000 2.18365 24. RY*( 1) H 4 0.00013 0.75932 25. RY*( 2) H 4 0.00000 2.71775 26. RY*( 3) H 4 0.00001 2.41172 27. RY*( 4) H 4 0.00000 2.18365 28. BD*( 1) B 1 - H 2 0.00172 0.43827 29. BD*( 1) B 1 - H 3 0.00172 0.43827 30. BD*( 1) B 1 - H 4 0.00172 0.43827 ------------------------------- Total Lewis 7.99443 ( 99.9304%) Valence non-Lewis 0.00515 ( 0.0644%) 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 --- -0.4072 -0.1962 -0.0055 25.2514 27.2430 27.2460 Low frequencies --- 1163.1897 1213.3128 1213.3155 Diagonal vibrational polarizability: 0.7185611 0.7184609 1.8403802 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 -- 1163.1897 1213.3128 1213.3155 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9989 0.9603 0.9603 IR Inten -- 92.5285 14.0641 14.0677 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 -- 2581.6020 2714.7070 2714.7081 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9574 4.8950 4.8950 IR Inten -- 0.0000 126.3536 126.3441 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 -- 7.67608 7.67608 15.35215 X -0.01836 0.99983 0.00000 Y 0.99983 0.01836 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28360 11.28360 5.64180 Rotational constants (GHZ): 235.11246 235.11246 117.55623 Zero-point vibrational energy 69388.4 (Joules/Mol) 16.58423 (Kcal/Mol) Vibrational temperatures: 1673.57 1745.68 1745.69 3714.34 3905.85 (Kelvin) 3905.85 Zero-point correction= 0.026429 (Hartree/Particle) Thermal correction to Energy= 0.029312 Thermal correction to Enthalpy= 0.030257 Thermal correction to Gibbs Free Energy= 0.008877 Sum of electronic and zero-point Energies= -26.588895 Sum of electronic and thermal Energies= -26.586011 Sum of electronic and thermal Enthalpies= -26.585067 Sum of electronic and thermal Free Energies= -26.606447 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.394 6.587 44.997 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.006 Vibrational 16.616 0.625 0.127 Q Log10(Q) Ln(Q) Total Bot 0.825783D-04 -4.083134 -9.401764 Total V=0 0.118351D+09 8.073174 18.589169 Vib (Bot) 0.704329D-12 -12.152224 -27.981530 Vib (V=0) 0.100945D+01 0.004084 0.009403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567439D+02 1.753919 4.038548 ***** 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 -0.000046192 0.000000000 3 1 -0.000040004 0.000023096 0.000000000 4 1 0.000040004 0.000023096 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046192 RMS 0.000023096 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 0.41889 Y1 0.00000 0.41889 Z1 0.00000 0.00000 0.12145 X2 -0.04037 0.00000 0.00000 0.03345 Y2 0.00000 -0.23890 0.00000 0.00000 0.25053 Z2 0.00000 0.00000 -0.04049 0.00000 0.00000 X3 -0.18927 0.08597 0.00000 0.00346 -0.00125 Y3 0.08597 -0.09000 0.00000 0.01731 -0.00582 Z3 0.00000 0.00000 -0.04048 0.00000 0.00000 X4 -0.18927 -0.08597 0.00000 0.00346 0.00125 Y4 -0.08597 -0.09000 0.00000 -0.01731 -0.00582 Z4 0.00000 0.00000 -0.04048 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01351 X3 0.00000 0.19626 Y3 0.00000 -0.09400 0.08772 Z3 0.01349 0.00000 0.00000 0.01351 X4 0.00000 -0.01045 -0.00928 0.00000 0.19626 Y4 0.00000 0.00928 0.00809 0.00000 0.09400 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.08772 Z4 0.00000 0.01351 ITU= 0 Eigenvalues --- 0.07546 0.07546 0.13874 0.25419 0.56231 Eigenvalues --- 0.56231 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 2.69D-10 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. 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 2.25336 -0.00005 0.00000 -0.00018 -0.00018 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95147 -0.00004 0.00000 -0.00016 -0.00016 1.95131 Y3 -1.12668 0.00002 0.00000 0.00009 0.00009 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95147 0.00004 0.00000 0.00016 0.00016 -1.95131 Y4 -1.12668 0.00002 0.00000 0.00009 0.00009 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000182 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.259145D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|6-31G(d,p)|B1H3|SG2317| 21-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y||BH3 frequency and MOs||0,1|B,0.,-0.000000125,0.|H,0.0000003134,1.19 2429,0.|H,1.0326737578,-0.5962149589,0.|H,-1.0326740712,-0.5962144161, 0.||Version=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.311e-00 9|RMSF=2.310e-005|ZeroPoint=0.0264286|Thermal=0.0293125|Dipole=0.,0.,0 .|DipoleDeriv=0.5333483,0.,0.,0.,0.5332964,0.,0.,0.,0.4744988,-0.08773 53,0.,0.,0.,-0.2677998,0.,0.,0.,-0.1581554,-0.2227951,0.0779616,0.,0.0 779538,-0.1327499,0.,0.,0.,-0.1581636,-0.2227951,-0.0779616,0.,-0.0779 537,-0.1327498,0.,0.,0.,-0.1581636|Polar=15.8716683,0.,15.8717614,0.,0 .,8.1848031|PG=D03H [O(B1),3C2(H1)]|NImag=0||0.41889498,0.,0.41889484, 0.,0.,0.12144886,-0.04036599,-0.00000005,0.,0.03345403,-0.00000005,-0. 23890052,0.,0.00000006,0.25053341,0.,0.,-0.04048553,0.,0.,0.01351405,- 0.18926565,0.08596835,0.,0.00345532,-0.00124772,0.,0.19626352,0.085968 01,-0.08999844,0.,0.01730572,-0.00581578,0.,-0.09399816,0.08772392,0., 0.,-0.04048360,0.,0.,0.01348574,0.,0.,0.01351405,-0.18926574,-0.085968 30,0.,0.00345531,0.00124771,0.,-0.01045132,-0.00927672,0.,0.19626362,- 0.08596796,-0.08999835,0.,-0.01730573,-0.00581577,0.,0.00927672,0.0080 9086,0.,0.09399810,0.08772382,0.,0.,-0.04048360,0.,0.,0.01348574,0.,0. ,0.01348574,0.,0.,0.01351405||0.,0.,0.,0.,0.00004619,0.,0.00004000,-0. 00002310,0.,-0.00004000,-0.00002310,0.|||@ THERE IS SOMETHING FASCINATING ABOUT SCIENCE. ONE GETS SUCH WHOLESALE CONJECTURE OUT OF SUCH TRIFLING INVESTMENTS. -- MARK TWAIN Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 11:29:03 2019.