Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4672. 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 15-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pg1716\Labs\Year 2\Comp\Inorganic\BH3\BH3_Gobbett_V5_F req.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. 1.19273 0. H -1.03293 -0.59636 0. H 1.03293 -0.59636 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 1.192728 0.000000 3 1 0 -1.032932 -0.596364 0.000000 4 1 0 1.032932 -0.596364 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192728 0.000000 3 H 1.192727 2.065865 0.000000 4 H 1.192727 2.065865 2.065864 0.000000 Stoichiometry BH3 Framework group C3H[O(B),SGH(H3)] Deg. of freedom 1 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 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 1.192728 0.000000 3 1 0 1.032933 -0.596364 0.000000 4 1 0 -1.032933 -0.596364 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.9946443 234.9946443 117.4973221 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4235030454 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= 3.60D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 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 (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=991403. 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) = -26.6153234157 A.U. after 8 cycles NFock= 8 Conv=0.32D-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=969381. 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= 8.59D+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 1.20D-01. 9 vectors produced by pass 2 Test12= 1.16D-15 1.11D-08 XBig12= 9.75D-05 4.68D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.89D-07 4.26D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.72D-10 7.94D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.76D-14 1.07D-07. InvSVY: IOpt=1 It= 1 EMax= 1.36D-16 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 (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (E') (E') (A') (E") (E") (A') (E') (E') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.77153 -0.51247 -0.35075 -0.35075 Alpha virt. eigenvalues -- -0.06607 0.16821 0.17919 0.17919 0.38120 Alpha virt. eigenvalues -- 0.38120 0.44410 0.47395 0.90311 0.90311 Alpha virt. eigenvalues -- 0.91273 1.17086 1.17086 1.57570 1.62020 Alpha virt. eigenvalues -- 1.62020 2.00619 2.21171 2.39194 2.39194 Alpha virt. eigenvalues -- 2.55145 2.55145 3.00095 3.24397 3.24397 Alpha virt. eigenvalues -- 3.46302 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A")--V Eigenvalues -- -6.77153 -0.51247 -0.35075 -0.35075 -0.06607 1 1 B 1S 0.99266 -0.19933 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.26206 0.31501 0.00000 4 2PY 0.00000 0.00000 0.31501 0.26206 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48413 6 3S -0.01700 0.27993 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.08150 0.09797 0.00000 8 3PY 0.00000 0.00000 0.09797 0.08150 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61545 10 4XX -0.00974 0.00899 -0.01734 -0.01442 0.00000 11 4YY -0.00974 0.00899 0.01734 0.01442 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.01665 -0.02002 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 0.16254 0.21565 0.17940 0.00000 17 2S 0.00307 0.11352 0.22463 0.18687 0.00000 18 3PX 0.00000 0.00000 -0.00375 0.00451 0.00000 19 3PY -0.00031 -0.01021 -0.00650 -0.00541 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16254 -0.26319 0.09706 0.00000 22 2S 0.00307 0.11352 -0.27415 0.10110 0.00000 23 3PX -0.00027 -0.00884 0.00789 0.00021 0.00000 24 3PY 0.00016 0.00510 -0.00221 0.00623 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16254 0.04754 -0.27646 0.00000 27 2S 0.00307 0.11352 0.04952 -0.28797 0.00000 28 3PX 0.00027 0.00884 -0.00165 -0.00772 0.00000 29 3PY 0.00016 0.00510 0.00572 -0.00331 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16821 0.17919 0.17919 0.38120 0.38120 1 1 B 1S -0.16535 0.00000 0.00000 0.00000 0.00000 2 2S 0.24496 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.08466 0.30729 0.12400 -0.97653 4 2PY 0.00000 -0.30729 0.08466 -0.97653 -0.12400 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.56884 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.49032 1.77964 -0.16899 1.33079 8 3PY 0.00000 -1.77964 0.49032 1.33079 0.16899 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00872 -0.02801 0.00772 0.03314 0.00421 11 4YY 0.00872 0.02801 -0.00772 -0.03314 -0.00421 12 4ZZ 0.02880 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00891 0.03235 -0.00486 0.03827 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 -0.07822 0.10681 -0.02943 -0.21885 -0.02779 17 2S -1.26279 1.84860 -0.50932 -0.10071 -0.01279 18 3PX 0.00000 0.00627 0.02277 -0.00053 0.00416 19 3PY -0.00566 0.00352 -0.00097 0.03919 0.00498 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07822 -0.07889 -0.07778 0.13349 -0.17563 22 2S -1.26279 -1.36538 -1.34627 0.06143 -0.08082 23 3PX -0.00490 -0.01055 0.00619 -0.01903 0.02851 24 3PY 0.00283 -0.01306 0.01585 0.01484 -0.01353 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07822 -0.02792 0.10721 0.08536 0.20342 27 2S -1.26279 -0.48322 1.85559 0.03928 0.09361 28 3PX 0.00490 0.01223 -0.00009 0.01131 0.03236 29 3PY 0.00283 -0.01934 -0.00692 0.01099 0.01681 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A")--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 0.44410 0.47395 0.90311 0.90311 0.91273 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05071 2 2S 0.00000 -1.49882 0.00000 0.00000 -1.40808 3 2PX 0.00000 0.00000 0.21830 0.55082 0.00000 4 2PY 0.00000 0.00000 0.55082 -0.21830 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74658 0.00000 0.00000 3.38054 7 3PX 0.00000 0.00000 -0.53770 -1.35674 0.00000 8 3PY 0.00000 0.00000 -1.35674 0.53770 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14032 0.34456 -0.13656 0.15886 11 4YY 0.00000 -0.14032 -0.34456 0.13656 0.15886 12 4ZZ 0.00000 0.04427 0.00000 0.00000 -0.26066 13 4XY 0.00000 0.00000 0.15768 0.39786 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 -0.28186 -0.78451 0.31092 0.61229 17 2S 0.00000 -0.36545 1.74451 -0.69138 -1.40577 18 3PX 0.00000 0.00000 0.01822 0.04597 0.00000 19 3PY 0.00000 -0.00430 -0.07141 0.02830 0.05315 20 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28186 0.12299 -0.83487 0.61229 22 2S 0.00000 -0.36545 -0.27350 1.85648 -1.40577 23 3PX 0.00000 -0.00372 0.03416 -0.06221 0.04603 24 3PY 0.00000 0.00215 0.03677 0.04424 -0.02658 25 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28186 0.66152 0.52395 0.61229 27 2S 0.00000 -0.36545 -1.47101 -1.16510 -1.40577 28 3PX 0.00000 0.00372 -0.06750 -0.02192 -0.04603 29 3PY 0.00000 0.00215 -0.00352 -0.05742 -0.02658 30 3PZ 0.01325 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A')--V (E')--V (E')--V Eigenvalues -- 1.17086 1.17086 1.57570 1.62020 1.62020 1 1 B 1S 0.00000 0.00000 0.06771 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01181 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.14854 -0.11225 4 2PY 0.00000 0.00000 0.00000 0.11225 0.14854 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57347 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.32289 -0.24402 8 3PY 0.00000 0.00000 0.00000 0.24402 0.32289 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42593 -0.42158 -0.55784 11 4YY 0.00000 0.00000 -0.42593 0.42158 0.55784 12 4ZZ 0.00000 0.00000 1.08885 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.64414 0.48679 14 4XZ 0.84053 0.22111 0.00000 0.00000 0.00000 15 4YZ -0.22111 0.84053 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41333 -0.44921 -0.59441 17 2S 0.00000 0.00000 0.00190 0.06845 0.09058 18 3PX 0.00000 0.00000 0.00000 -0.22672 0.17134 19 3PY 0.00000 0.00000 0.07639 -0.09149 -0.12106 20 3PZ -0.05796 0.22033 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41333 -0.29017 0.68623 22 2S 0.00000 0.00000 0.00190 0.04422 -0.10457 23 3PX 0.00000 0.00000 0.06616 -0.18205 0.06570 24 3PY 0.00000 0.00000 -0.03819 -0.19712 -0.16573 25 3PZ 0.21980 -0.05997 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41333 0.73938 -0.09182 27 2S 0.00000 0.00000 0.00190 -0.11267 0.01399 28 3PX 0.00000 0.00000 -0.06616 -0.11290 0.15720 29 3PY 0.00000 0.00000 -0.03819 -0.10562 -0.23488 30 3PZ -0.16183 -0.16036 0.00000 0.00000 0.00000 21 22 23 24 25 (A')--V (A")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00619 2.21171 2.39194 2.39194 2.55145 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 0.00371 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29744 5 2PZ 0.00000 -0.17225 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 0.00596 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47806 9 3PZ 0.00000 -0.20033 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34430 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34430 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00496 14 4XZ 0.00000 0.00000 0.14928 0.59703 0.00000 15 4YZ 0.00000 0.00000 -0.59703 0.14928 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14452 17 2S 0.00000 0.00000 0.00000 0.00000 0.59236 18 3PX 0.57797 0.00000 0.00000 0.00000 -0.01007 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34219 20 3PZ 0.00000 0.60449 0.81419 -0.20357 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07382 22 2S 0.00000 0.00000 0.00000 0.00000 -0.30258 23 3PX -0.28899 0.00000 0.00000 0.00000 0.49832 24 3PY -0.50054 0.00000 0.00000 0.00000 0.51354 25 3PZ 0.00000 0.60449 -0.58339 -0.60332 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07070 27 2S 0.00000 0.00000 0.00000 0.00000 -0.28978 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.49695 29 3PY 0.50054 0.00000 0.00000 0.00000 0.52595 30 3PZ 0.00000 0.60449 -0.23079 0.80689 0.00000 26 27 28 29 30 (E')--V (A')--V (E')--V (E')--V (A')--V Eigenvalues -- 2.55145 3.00095 3.24397 3.24397 3.46302 1 1 B 1S 0.00000 -0.13636 0.00000 0.00000 -0.45562 2 2S 0.00000 1.19441 0.00000 0.00000 4.04055 3 2PX -0.29744 0.00000 0.14268 -0.96418 0.00000 4 2PY -0.00371 0.00000 0.96418 0.14268 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84738 0.00000 0.00000 0.72532 7 3PX -0.47806 0.00000 0.02661 -0.17981 0.00000 8 3PY -0.00596 0.00000 0.17981 0.02661 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00430 0.13679 -0.93080 -0.13774 -2.35326 11 4YY 0.00430 0.13679 0.93080 0.13774 -2.35326 12 4ZZ 0.00000 -0.79701 0.00000 0.00000 -1.89119 13 4XY -0.39757 0.00000 -0.15905 1.07480 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 -0.00180 -0.24682 -0.65529 -0.09697 0.31059 17 2S 0.00739 -0.45680 -0.38732 -0.05732 -0.16820 18 3PX 0.80706 0.00000 0.04441 -0.30010 0.00000 19 3PY -0.00427 0.73983 1.06620 0.15778 -0.30240 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.12425 -0.24682 0.24367 0.61599 0.31059 22 2S 0.50930 -0.45680 0.14402 0.36408 -0.16820 23 3PX -0.04867 0.64071 -0.20229 -0.92376 -0.26188 24 3PY 0.50412 -0.36991 0.44254 0.40448 0.15120 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.12606 -0.24682 0.41163 -0.51902 0.31059 27 2S -0.51669 -0.45680 0.24330 -0.30677 -0.16820 28 3PX -0.06109 -0.64071 0.46116 -0.82558 0.26188 29 3PY -0.49115 -0.36991 0.54072 -0.25897 0.15120 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05022 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33581 4 2PY 0.00000 0.00000 0.00000 0.33581 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14536 0.18431 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10444 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10444 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02292 0.00492 0.00000 -0.01848 0.00000 11 4YY -0.02292 0.00492 0.00000 0.01848 0.00000 12 4ZZ -0.01480 -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 -0.06618 0.10802 0.00000 0.22989 0.00000 17 2S -0.03916 0.07583 0.00000 0.23947 0.00000 18 3PX 0.00000 0.00000 0.00480 0.00000 0.00000 19 3PY 0.00345 -0.00682 0.00000 -0.00693 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06618 0.10802 0.19909 -0.11495 0.00000 22 2S -0.03916 0.07583 0.20738 -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 -0.06618 0.10802 -0.19909 -0.11495 0.00000 27 2S -0.03916 0.07583 -0.20738 -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 0.15730 7 3PX 0.00000 0.03248 8 3PY 0.00000 0.00000 0.03248 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00537 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00537 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 0.09102 0.00000 0.07150 0.00000 -0.00972 17 2S 0.06345 0.00000 0.07447 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 0.09102 0.06192 -0.03575 0.00000 0.00926 22 2S 0.06345 0.06450 -0.03724 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 0.09102 -0.06192 -0.03575 0.00000 0.00926 27 2S 0.06345 -0.06450 -0.03724 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 0.21022 17 2S 0.20083 0.19655 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00806 -0.00726 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04507 0.00285 -0.00094 0.00000 22 2S -0.04507 -0.05959 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 -0.04507 -0.00285 -0.00094 0.00000 27 2S -0.04507 -0.05959 -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 0.21022 22 2S 0.20083 0.19655 23 3PX -0.00698 -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 -0.04507 -0.00224 -0.00199 0.00000 27 2S -0.04507 -0.05959 -0.00135 -0.00265 0.00000 28 3PX 0.00224 0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00199 -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 0.21022 27 2S 0.20083 0.19655 28 3PX 0.00698 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 2.05022 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33581 4 2PY 0.00000 0.00000 0.00000 0.33581 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15626 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 0.03031 0.00000 0.09258 0.00000 17 2S -0.00421 0.03985 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00070 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 0.03031 0.06944 0.02315 0.00000 22 2S -0.00421 0.03985 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 0.03031 0.06944 0.02315 0.00000 27 2S -0.00421 0.03985 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 0.15730 7 3PX 0.00000 0.03248 8 3PY 0.00000 0.00000 0.03248 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 0.04377 0.00000 0.04616 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 0.04377 0.03462 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 0.04377 0.03462 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 0.00741 -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 0.21022 17 2S 0.13221 0.19655 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 -0.00402 0.00001 0.00000 0.00000 22 2S -0.00402 -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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21022 22 2S 0.13221 0.19655 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 -0.00402 0.00001 0.00000 0.00000 27 2S -0.00402 -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 0.21022 27 2S 0.13221 0.19655 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 0.59336 3 2PX 0.67434 4 2PY 0.67434 5 2PZ 0.00000 6 3S 0.51285 7 3PX 0.21662 8 3PY 0.21662 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 0.52480 17 2S 0.50057 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52480 22 2S 0.50057 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52480 27 2S 0.50057 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673154 0.410745 0.410745 0.410745 2 H 0.410745 0.671610 -0.025408 -0.025408 3 H 0.410745 -0.025408 0.671610 -0.025408 4 H 0.410745 -0.025408 -0.025408 0.671610 Mulliken charges: 1 1 B 0.094612 2 H -0.031537 3 H -0.031537 4 H -0.031537 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513812 2 H -0.171263 3 H -0.171269 4 H -0.171269 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8391 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= -9.0184 YY= -9.0184 ZZ= -6.9789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6798 YY= -0.6798 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1139 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1139 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5471 YYYY= -22.5471 ZZZZ= -6.6249 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5157 XXZZ= -5.0934 YYZZ= -5.0934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.423503045401D+00 E-N=-7.541876488932D+01 KE= 2.631670678849D+01 Symmetry A' KE= 2.631670678849D+01 Symmetry A" KE= 6.047725611476D-67 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.771528 10.797591 2 (A')--O -0.512474 0.904654 3 (E')--O -0.350753 0.728054 4 (E')--O -0.350753 0.728054 5 (A")--V -0.066069 0.640385 6 (A')--V 0.168214 0.935303 7 (E')--V 0.179193 0.644818 8 (E')--V 0.179193 0.644818 9 (E')--V 0.381200 1.276423 10 (E')--V 0.381200 1.276423 11 (A")--V 0.444105 1.575605 12 (A')--V 0.473947 1.100301 13 (E')--V 0.903109 2.068246 14 (E')--V 0.903109 2.068246 15 (A')--V 0.912735 2.205734 16 (E")--V 1.170856 1.998366 17 (E")--V 1.170856 1.998366 18 (A')--V 1.575704 2.550847 19 (E')--V 1.620198 2.662052 20 (E')--V 1.620198 2.662052 21 (A')--V 2.006188 2.767728 22 (A")--V 2.211711 2.992048 23 (E")--V 2.391939 3.186299 24 (E")--V 2.391939 3.186299 25 (E')--V 2.551448 3.393254 26 (E')--V 2.551448 3.393254 27 (A')--V 3.000949 4.298952 28 (E')--V 3.243966 4.544418 29 (E')--V 3.243966 4.544418 30 (A')--V 3.463017 7.476570 Total kinetic energy from orbitals= 2.631670678849D+01 Exact polarizability: 15.879 0.000 15.879 0.000 0.000 8.187 Approx polarizability: 18.743 0.000 18.743 0.000 0.000 10.596 ******************************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 -6.68911 2 B 1 S Val( 2S) 0.98317 -0.10427 3 B 1 S Ryd( 3S) 0.00000 0.54794 4 B 1 S Ryd( 4S) 0.00000 3.40536 5 B 1 px Val( 2p) 0.85865 0.10672 6 B 1 px Ryd( 3p) 0.00000 0.37506 7 B 1 py Val( 2p) 0.85865 0.10672 8 B 1 py Ryd( 3p) 0.00000 0.37506 9 B 1 pz Val( 2p) 0.00000 -0.03573 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01241 12 B 1 dxz Ryd( 3d) 0.00000 1.39235 13 B 1 dyz Ryd( 3d) 0.00000 1.39235 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01241 15 B 1 dz2 Ryd( 3d) 0.00060 1.67332 16 H 2 S Val( 1S) 1.09849 -0.03996 17 H 2 S Ryd( 2S) 0.00012 0.73985 18 H 2 px Ryd( 2p) 0.00001 2.25954 19 H 2 py Ryd( 2p) 0.00045 2.89118 20 H 2 pz Ryd( 2p) 0.00000 2.18349 21 H 3 S Val( 1S) 1.09849 -0.03996 22 H 3 S Ryd( 2S) 0.00012 0.73985 23 H 3 px Ryd( 2p) 0.00034 2.73327 24 H 3 py Ryd( 2p) 0.00012 2.41745 25 H 3 pz Ryd( 2p) 0.00000 2.18349 26 H 4 S Val( 1S) 1.09849 -0.03996 27 H 4 S Ryd( 2S) 0.00012 0.73985 28 H 4 px Ryd( 2p) 0.00034 2.73327 29 H 4 py Ryd( 2p) 0.00012 2.41745 30 H 4 pz Ryd( 2p) 0.00000 2.18349 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.29723 1.99964 2.70047 0.00266 4.70277 H 2 -0.09908 0.00000 1.09849 0.00059 1.09908 H 3 -0.09908 0.00000 1.09849 0.00059 1.09908 H 4 -0.09908 0.00000 1.09849 0.00059 1.09908 ======================================================================= * 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 7.99441 0.00559 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99964 ( 99.982% of 2) Valence Lewis 5.99477 ( 99.913% of 6) ================== ============================ Total Lewis 7.99441 ( 99.930% of 8) ----------------------------------------------------- Valence non-Lewis 0.00517 ( 0.065% of 8) Rydberg non-Lewis 0.00042 ( 0.005% of 8) ================== ============================ Total non-Lewis 0.00559 ( 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 -0.0283 -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 -0.0692 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 -0.0599 0.0346 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 0.0599 0.0346 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 -0.0283 -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 -0.43081 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43081 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43081 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68914 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54794 6. RY*( 1) B 1 0.00000 3.40536 7. RY*( 2) B 1 0.00000 0.37506 8. RY*( 3) B 1 0.00000 0.37506 9. RY*( 4) B 1 0.00000 -0.03573 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00208 12. RY*( 7) B 1 0.00000 1.39235 13. RY*( 8) B 1 0.00000 1.39235 14. RY*( 9) B 1 0.00000 2.00208 15. RY*( 10) B 1 0.00001 1.66933 16. RY*( 1) H 2 0.00013 0.75939 17. RY*( 2) H 2 0.00001 2.25954 18. RY*( 3) H 2 0.00000 2.86922 19. RY*( 4) H 2 0.00000 2.18349 20. RY*( 1) H 3 0.00013 0.75939 21. RY*( 2) H 3 0.00000 2.71733 22. RY*( 3) H 3 0.00001 2.41144 23. RY*( 4) H 3 0.00000 2.18349 24. RY*( 1) H 4 0.00013 0.75939 25. RY*( 2) H 4 0.00000 2.71732 26. RY*( 3) H 4 0.00001 2.41144 27. RY*( 4) H 4 0.00000 2.18349 28. BD*( 1) B 1 - H 2 0.00172 0.43789 29. BD*( 1) B 1 - H 3 0.00172 0.43789 30. BD*( 1) B 1 - H 4 0.00172 0.43789 ------------------------------- Total Lewis 7.99441 ( 99.9302%) Valence non-Lewis 0.00517 ( 0.0646%) 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 --- -0.2260 -0.1035 -0.0054 48.0278 49.0875 49.0880 Low frequencies --- 1163.7224 1213.6715 1213.6741 Diagonal vibrational polarizability: 0.7197951 0.7196948 1.8376128 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 A" E' E' Frequencies -- 1163.7224 1213.6715 1213.6741 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9998 0.9609 0.9609 IR Inten -- 92.4740 14.0890 14.0926 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 A' E' E' Frequencies -- 2579.7408 2712.6660 2712.6672 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9517 4.8877 4.8877 IR Inten -- 0.0000 126.4185 126.4089 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 -- 7.67992 7.67992 15.35985 X -0.44721 0.89443 0.00000 Y 0.89443 0.44721 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 11.27795 11.27795 5.63898 Rotational constants (GHZ): 234.99464 234.99464 117.49732 Zero-point vibrational energy 69360.3 (Joules/Mol) 16.57752 (Kcal/Mol) Vibrational temperatures: 1674.33 1746.20 1746.20 3711.67 3902.92 (Kelvin) 3902.92 Zero-point correction= 0.026418 (Hartree/Particle) Thermal correction to Energy= 0.029302 Thermal correction to Enthalpy= 0.030246 Thermal correction to Gibbs Free Energy= 0.008211 Sum of electronic and zero-point Energies= -26.588905 Sum of electronic and thermal Energies= -26.586022 Sum of electronic and thermal Enthalpies= -26.585078 Sum of electronic and thermal Free Energies= -26.607112 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.387 6.586 46.376 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 12.385 Vibrational 16.610 0.625 0.126 Q Log10(Q) Ln(Q) Total Bot 0.167160D-03 -3.776868 -8.696561 Total V=0 0.236876D+09 8.374522 19.283049 Vib (Bot) 0.712337D-12 -12.147315 -27.970226 Vib (V=0) 0.100943D+01 0.004075 0.009384 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.113573D+03 2.055276 4.732447 ***** 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 0.000001027 -0.000189651 0.000000000 3 1 0.000163729 0.000095715 0.000000000 4 1 -0.000164756 0.000093936 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189651 RMS 0.000094827 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 0.41839 Y1 0.00000 0.41839 Z1 0.00000 0.00000 0.12156 X2 -0.04040 0.00000 0.00000 0.03349 Y2 0.00000 -0.23853 0.00000 0.00000 0.25016 Z2 0.00000 0.00000 -0.04052 0.00000 0.00000 X3 -0.18900 -0.08579 0.00000 0.00345 0.00124 Y3 -0.08579 -0.08993 0.00000 -0.01729 -0.00581 Z3 0.00000 0.00000 -0.04052 0.00000 0.00000 X4 -0.18900 0.08579 0.00000 0.00345 -0.00124 Y4 0.08579 -0.08993 0.00000 0.01729 -0.00582 Z4 0.00000 0.00000 -0.04052 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01357 X3 0.00000 0.19599 Y3 0.00000 0.09382 0.08766 Z3 0.01348 0.00000 0.00000 0.01357 X4 0.00000 -0.01045 0.00927 0.00000 0.19600 Y4 0.00000 -0.00927 0.00808 0.00000 -0.09382 Z4 0.01348 0.00000 0.00000 0.01348 0.00000 Y4 Z4 Y4 0.08766 Z4 0.00000 0.01357 ITU= 0 Eigenvalues --- 0.07549 0.07550 0.13887 0.25382 0.56152 Eigenvalues --- 0.56152 Angle between quadratic step and forces= 0.31 degrees. ClnCor: largest displacement from symmetrization is 1.10D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-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 2.25393 -0.00019 0.00000 -0.00075 -0.00075 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -1.95196 0.00016 0.00000 0.00065 0.00065 -1.95131 Y3 -1.12696 0.00010 0.00000 0.00037 0.00037 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 1.95196 -0.00016 0.00000 -0.00065 -0.00065 1.95131 Y4 -1.12696 0.00009 0.00000 0.00037 0.00037 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-2.125552D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-134|Freq|RB3LYP|6-31G(d,p)|B1H3|PG1716|15-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.,1.192728,0.|H,-1.0329327478, -0.596364,0.|H,1.0329327478,-0.596364,0.||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-26.6153234|RMSD=3.198e-009|RMSF=9.483e-005|ZeroPoint=0.026 418|Thermal=0.0293017|Dipole=0.,0.,0.|DipoleDeriv=0.533564,-0.0000025, 0.,0.0000025,0.533512,0.,0.,0.,0.4743591,-0.0878165,0.0000019,0.,0.000 0003,-0.2678624,0.,0.,0.,-0.1581088,-0.2228614,-0.0779533,0.,-0.077947 1,-0.1328274,0.,0.,0.,-0.158117,-0.2228633,0.0779538,0.,0.0779443,-0.1 328255,0.,0.,0.,-0.158117|Polar=15.8791041,0.,15.879197,0.,0.,8.186563 2|PG=C03H [O(B1),SGH(H3)]|NImag=0||0.41839289,0.,0.41839275,0.,0.,0.12 156014,-0.04039975,0.00000159,0.,0.03349489,0.00000159,-0.23853204,0., -0.00000120,0.25016276,0.,0.,-0.04052262,0.,0.,0.01356881,-0.18899639, -0.08579494,0.,0.00345143,0.00124444,0.,0.19599475,-0.08579461,-0.0899 3297,0.,-0.01729481,-0.00581436,0.,0.09382054,0.08766290,0.,0.,-0.0405 2069,0.,0.,0.01347691,0.,0.,0.01356881,-0.18899915,0.08579335,0.,0.003 45210,-0.00124483,0.,-0.01044793,0.00927001,0.,0.19599684,0.08579301,- 0.08993021,0.,0.01729442,-0.00581503,0.,-0.00926923,0.00808499,0.,-0.0 9381934,0.08766082,0.,0.,-0.04052069,0.,0.,0.01347691,0.,0.,0.01347691 ,0.,0.,0.01356881||0.,0.,0.,-0.00000103,0.00018965,0.,-0.00016373,-0.0 0009572,0.,0.00016476,-0.00009394,0.|||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 15:58:45 2018.