Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2340. 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 30-Apr-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mt217\Documents\2ndInorganic\MateToth_bh3_sym_opt.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. 1.19239 0. H 1.03264 -0.5962 0. H -1.03264 -0.5962 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 1.192394 0.000000 3 1 0 1.032643 -0.596197 0.000000 4 1 0 -1.032643 -0.596197 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192394 0.000000 3 H 1.192394 2.065287 0.000000 4 H 1.192394 2.065287 2.065286 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 1.192394 0.000000 3 1 0 -1.032643 -0.596197 0.000000 4 1 0 1.032643 -0.596197 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1263108 235.1263108 117.5631554 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 7.4255824336 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153236231 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= 9.79D-05 4.87D-03. 8 vectors produced by pass 3 Test12= 1.16D-15 1.11D-08 XBig12= 9.84D-07 5.52D-04. 7 vectors produced by pass 4 Test12= 1.16D-15 1.11D-08 XBig12= 2.71D-10 8.00D-06. 3 vectors produced by pass 5 Test12= 1.16D-15 1.11D-08 XBig12= 8.71D-14 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.14D-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 (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 -- -6.77142 -0.51253 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06606 0.16836 0.17927 0.17927 0.38116 Alpha virt. eigenvalues -- 0.38116 0.44413 0.47386 0.90325 0.90325 Alpha virt. eigenvalues -- 0.91296 1.17085 1.17085 1.57597 1.62055 Alpha virt. eigenvalues -- 1.62055 2.00618 2.21188 2.39227 2.39227 Alpha virt. eigenvalues -- 2.55202 2.55202 3.00167 3.24472 3.24472 Alpha virt. eigenvalues -- 3.46273 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77142 -0.51253 -0.35079 -0.35079 -0.06606 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05461 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40982 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40982 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48411 6 3S -0.01701 0.27983 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12741 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12741 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61546 10 4XX -0.00974 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00898 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.00000 0.28054 0.00000 17 2S 0.00307 0.11351 0.00000 0.29214 0.00000 18 3PX 0.00000 0.00000 0.00586 0.00000 0.00000 19 3PY -0.00031 -0.01021 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.24295 -0.14027 0.00000 22 2S 0.00307 0.11351 -0.25300 -0.14607 0.00000 23 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 24 3PY 0.00016 0.00511 -0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 0.24295 -0.14027 0.00000 27 2S 0.00307 0.11351 0.25300 -0.14607 0.00000 28 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 29 3PY 0.00016 0.00511 0.00620 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16836 0.17927 0.17927 0.38116 0.38116 1 1 B 1S -0.16531 0.00000 0.00000 0.00000 0.00000 2 2S 0.24495 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31848 0.00000 0.00000 -0.98425 4 2PY 0.00000 0.00000 -0.31848 -0.98425 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57097 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84700 0.00000 0.00000 1.34076 8 3PY 0.00000 0.00000 -1.84700 1.34076 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 0.00000 -0.02907 0.03336 0.00000 11 4YY 0.00874 0.00000 0.02907 -0.03336 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03357 0.00000 0.00000 0.03852 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 -0.07813 0.00000 0.11077 -0.22066 0.00000 17 2S -1.26366 0.00000 1.91854 -0.10071 0.00000 18 3PX 0.00000 0.02362 0.00000 0.00000 0.00417 19 3PY -0.00565 0.00000 0.00365 0.03948 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07813 0.09593 -0.05539 0.11033 0.19109 22 2S -1.26366 1.66150 -0.95927 0.05036 0.08722 23 3PX 0.00489 0.00317 0.01181 0.01529 0.03065 24 3PY 0.00282 -0.01181 -0.01681 0.01299 0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07813 -0.09593 -0.05539 0.11033 -0.19109 27 2S -1.26366 -1.66150 -0.95927 0.05036 -0.08722 28 3PX -0.00489 0.00317 -0.01181 -0.01529 0.03065 29 3PY 0.00282 0.01181 -0.01681 0.01299 -0.01529 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 0.47386 0.90325 0.90325 0.91296 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49869 0.00000 0.00000 -1.40814 3 2PX 0.00000 0.00000 -0.59257 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59257 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74735 0.00000 0.00000 3.38186 7 3PX 0.00000 0.00000 1.46001 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46001 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14031 0.00000 0.37084 0.15898 11 4YY 0.00000 -0.14031 0.00000 -0.37084 0.15898 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26089 13 4XY 0.00000 0.00000 -0.42821 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28179 0.00000 -0.84365 0.61224 17 2S 0.00000 -0.36578 0.00000 1.87706 -1.40617 18 3PX 0.00000 0.00000 -0.04949 0.00000 0.00000 19 3PY 0.00000 -0.00435 0.00000 -0.07697 0.05324 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28179 -0.73062 0.42182 0.61224 22 2S 0.00000 -0.36578 1.62558 -0.93853 -1.40617 23 3PX 0.00000 0.00376 0.04536 -0.05476 -0.04611 24 3PY 0.00000 0.00217 0.05476 0.01788 -0.02662 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28179 0.73062 0.42182 0.61224 27 2S 0.00000 -0.36578 -1.62558 -0.93853 -1.40617 28 3PX 0.00000 -0.00376 0.04536 0.05476 0.04611 29 3PY 0.00000 0.00217 -0.05476 0.01788 -0.02662 30 3PZ 0.01328 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 1.57597 1.62055 1.62055 1 1 B 1S 0.00000 0.00000 0.06777 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01240 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18677 4 2PY 0.00000 0.00000 0.00000 -0.18677 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57336 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40446 8 3PY 0.00000 0.00000 0.00000 -0.40446 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42596 0.69913 0.00000 11 4YY 0.00000 0.00000 -0.42596 -0.69913 0.00000 12 4ZZ 0.00000 0.00000 1.08897 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80728 14 4XZ 0.86907 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86907 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41360 0.74540 0.00000 17 2S 0.00000 0.00000 0.00187 -0.11374 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28428 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 0.41360 -0.37270 -0.64553 22 2S 0.00000 0.00000 0.00187 0.05687 0.09851 23 3PX 0.00000 0.00000 -0.06613 -0.05737 0.18491 24 3PY 0.00000 0.00000 -0.03818 0.25115 -0.05737 25 3PZ -0.19729 -0.11390 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41360 -0.37270 0.64553 27 2S 0.00000 0.00000 0.00187 0.05687 -0.09851 28 3PX 0.00000 0.00000 0.06613 0.05737 0.18491 29 3PY 0.00000 0.00000 -0.03818 0.25115 0.05737 30 3PZ 0.19729 -0.11390 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00618 2.21188 2.39227 2.39227 2.55202 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 -0.29787 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17258 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 -0.47794 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20023 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39793 14 4XZ 0.00000 0.00000 0.61569 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61569 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57797 0.00000 0.00000 0.00000 0.80716 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60452 0.00000 0.83936 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12518 22 2S 0.00000 0.00000 0.00000 0.00000 -0.51316 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05499 24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49776 25 3PZ 0.00000 0.60452 0.72690 -0.41968 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12518 27 2S 0.00000 0.00000 0.00000 0.00000 0.51316 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05499 29 3PY -0.50054 0.00000 0.00000 0.00000 0.49776 30 3PZ 0.00000 0.60452 -0.72690 -0.41968 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.55202 3.00167 3.24472 3.24472 3.46273 1 1 B 1S 0.00000 -0.13596 0.00000 0.00000 -0.45574 2 2S 0.00000 1.19300 0.00000 0.00000 4.04078 3 2PX 0.00000 0.00000 0.00000 -0.97578 0.00000 4 2PY -0.29787 0.00000 0.97578 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84651 0.00000 0.00000 0.72647 7 3PX 0.00000 0.00000 0.00000 -0.18145 0.00000 8 3PY -0.47794 0.00000 0.18145 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34462 0.13852 -0.94153 0.00000 -2.35329 11 4YY 0.34462 0.13852 0.94153 0.00000 -2.35329 12 4ZZ 0.00000 -0.79585 0.00000 0.00000 -1.89157 13 4XY 0.00000 0.00000 0.00000 1.08719 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 -0.14455 -0.24753 -0.66348 0.00000 0.31078 17 2S 0.59255 -0.45667 -0.39139 0.00000 -0.16872 18 3PX 0.00000 0.00000 0.00000 -0.30360 0.00000 19 3PY -0.34237 0.74024 1.07809 0.00000 -0.30189 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07227 -0.24753 0.33174 -0.57459 0.31078 22 2S -0.29627 -0.45667 0.19570 -0.33896 -0.16872 23 3PX -0.49776 -0.64107 0.33536 -0.88447 0.26145 24 3PY 0.51978 -0.37012 0.49722 -0.33536 0.15095 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07227 -0.24753 0.33174 0.57459 0.31078 27 2S -0.29627 -0.45667 0.19570 0.33896 -0.16872 28 3PX 0.49776 0.64107 -0.33536 -0.88447 -0.26145 29 3PY 0.51978 -0.37012 0.49722 0.33536 0.15095 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33590 4 2PY 0.00000 0.00000 0.00000 0.33590 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18424 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 -0.06620 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 -0.06620 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 -0.00509 0.00000 24 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 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 0.00509 0.00000 29 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15719 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 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 0.07444 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 0.19648 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02585 -0.04506 -0.00285 -0.00095 0.00000 22 2S -0.04506 -0.05956 -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 -0.05956 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 0.19648 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 -0.05956 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 0.19648 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 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33590 4 2PY 0.00000 0.00000 0.00000 0.33590 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 0.15719 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 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 0.03460 0.01153 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03079 0.02466 0.00822 0.00000 0.00353 27 2S 0.04375 0.03460 0.01153 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21026 17 2S 0.13220 0.19648 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 0.19648 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 0.19648 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 0.59340 3 2PX 0.67452 4 2PY 0.67452 5 2PZ 0.00000 6 3S 0.51265 7 3PX 0.21656 8 3PY 0.21656 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52490 17 2S 0.50045 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52490 22 2S 0.50045 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52490 27 2S 0.50045 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673042 0.410802 0.410802 0.410802 2 H 0.410802 0.671554 -0.025419 -0.025419 3 H 0.410802 -0.025419 0.671554 -0.025419 4 H 0.410802 -0.025419 -0.025419 0.671554 Mulliken charges: 1 1 B 0.094551 2 H -0.031517 3 H -0.031517 4 H -0.031517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.513703 2 H -0.171226 3 H -0.171232 4 H -0.171232 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 Electronic spatial extent (au): = 33.8281 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= -9.0173 YY= -9.0173 ZZ= -6.9777 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= -22.5364 YYYY= -22.5364 ZZZZ= -6.6229 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5121 XXZZ= -5.0910 YYZZ= -5.0910 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.425582433605D+00 E-N=-7.542374011230D+01 KE= 2.631771523798D+01 Symmetry A1 KE= 2.486125654367D+01 Symmetry A2 KE= 5.913258195410D-34 Symmetry B1 KE= 1.456458694304D+00 Symmetry B2 KE= 3.773899713534D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.771423 10.797561 2 (A1')--O -0.512526 0.904838 3 (E')--O -0.350787 0.728229 4 (E')--O -0.350787 0.728229 5 (A2")--V -0.066056 0.640365 6 (A1')--V 0.168359 0.935100 7 (E')--V 0.179272 0.644633 8 (E')--V 0.179272 0.644633 9 (E')--V 0.381156 1.276298 10 (E')--V 0.381156 1.276298 11 (A2")--V 0.444131 1.575603 12 (A1')--V 0.473861 1.100156 13 (E')--V 0.903255 2.068384 14 (E')--V 0.903255 2.068384 15 (A1')--V 0.912960 2.206102 16 (E")--V 1.170853 1.998398 17 (E")--V 1.170853 1.998398 18 (A1')--V 1.575972 2.551309 19 (E')--V 1.620545 2.662623 20 (E')--V 1.620545 2.662623 21 (A2')--V 2.006183 2.767792 22 (A2")--V 2.211884 2.992342 23 (E")--V 2.392270 3.186669 24 (E")--V 2.392270 3.186669 25 (E')--V 2.552017 3.393994 26 (E')--V 2.552017 3.393994 27 (A1')--V 3.001672 4.298417 28 (E')--V 3.244721 4.545817 29 (E')--V 3.244721 4.545817 30 (A1')--V 3.462732 7.477630 Total kinetic energy from orbitals= 2.631771523798D+01 Exact polarizability: 15.871 0.000 15.871 0.000 0.000 8.185 Approx polarizability: 18.732 0.000 18.732 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 -6.68894 2 B 1 S Val( 2S) 0.98297 -0.10402 3 B 1 S Ryd( 3S) 0.00000 0.54799 4 B 1 S Ryd( 4S) 0.00000 3.40515 5 B 1 px Val( 2p) 0.85871 0.10691 6 B 1 px Ryd( 3p) 0.00000 0.37502 7 B 1 py Val( 2p) 0.85871 0.10691 8 B 1 py Ryd( 3p) 0.00000 0.37502 9 B 1 pz Val( 2p) 0.00000 -0.03569 10 B 1 pz Ryd( 3p) 0.00000 0.41588 11 B 1 dxy Ryd( 3d) 0.00103 2.01308 12 B 1 dxz Ryd( 3d) 0.00000 1.39250 13 B 1 dyz Ryd( 3d) 0.00000 1.39250 14 B 1 dx2y2 Ryd( 3d) 0.00103 2.01308 15 B 1 dz2 Ryd( 3d) 0.00060 1.67356 16 H 2 S Val( 1S) 1.09852 -0.03982 17 H 2 S Ryd( 2S) 0.00012 0.73982 18 H 2 px Ryd( 2p) 0.00001 2.25977 19 H 2 py Ryd( 2p) 0.00045 2.89170 20 H 2 pz Ryd( 2p) 0.00000 2.18367 21 H 3 S Val( 1S) 1.09852 -0.03982 22 H 3 S Ryd( 2S) 0.00012 0.73982 23 H 3 px Ryd( 2p) 0.00034 2.73372 24 H 3 py Ryd( 2p) 0.00012 2.41775 25 H 3 pz Ryd( 2p) 0.00000 2.18367 26 H 4 S Val( 1S) 1.09852 -0.03982 27 H 4 S Ryd( 2S) 0.00012 0.73982 28 H 4 px Ryd( 2p) 0.00034 2.73372 29 H 4 py Ryd( 2p) 0.00012 2.41775 30 H 4 pz Ryd( 2p) 0.00000 2.18367 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 0.29731 1.99964 2.70039 0.00266 4.70269 H 2 -0.09910 0.00000 1.09852 0.00059 1.09910 H 3 -0.09910 0.00000 1.09852 0.00059 1.09910 H 4 -0.09910 0.00000 1.09852 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 7.99444 0.00556 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 7.99444 ( 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 0.00556 ( 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 -0.0690 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 -0.43088 29(g),30(g) 2. BD ( 1) B 1 - H 3 1.99826 -0.43088 28(g),30(g) 3. BD ( 1) B 1 - H 4 1.99826 -0.43088 28(g),29(g) 4. CR ( 1) B 1 1.99964 -6.68897 16(v),20(v),24(v) 5. LP*( 1) B 1 0.00000 0.54799 6. RY*( 1) B 1 0.00000 3.40515 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 -0.03569 10. RY*( 5) B 1 0.00000 0.41588 11. RY*( 6) B 1 0.00000 2.00274 12. RY*( 7) B 1 0.00000 1.39250 13. RY*( 8) B 1 0.00000 1.39250 14. RY*( 9) B 1 0.00000 2.00274 15. RY*( 10) B 1 0.00001 1.66957 16. RY*( 1) H 2 0.00013 0.75931 17. RY*( 2) H 2 0.00001 2.25977 18. RY*( 3) H 2 0.00000 2.86979 19. RY*( 4) H 2 0.00000 2.18367 20. RY*( 1) H 3 0.00013 0.75931 21. RY*( 2) H 3 0.00000 2.71780 22. RY*( 3) H 3 0.00001 2.41175 23. RY*( 4) H 3 0.00000 2.18367 24. RY*( 1) H 4 0.00013 0.75931 25. RY*( 2) H 4 0.00000 2.71780 26. RY*( 3) H 4 0.00001 2.41175 27. RY*( 4) H 4 0.00000 2.18367 28. BD*( 1) B 1 - H 2 0.00172 0.43831 29. BD*( 1) B 1 - H 3 0.00172 0.43831 30. BD*( 1) B 1 - H 4 0.00172 0.43831 ------------------------------- Total Lewis 7.99444 ( 99.9304%) Valence non-Lewis 0.00515 ( 0.0643%) 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 --- -0.4747 -0.2357 -0.0054 21.0067 23.3669 23.3717 Low frequencies --- 1163.1270 1213.2706 1213.2733 Diagonal vibrational polarizability: 0.7184162 0.7183160 1.8407061 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 -- 1163.1270 1213.2706 1213.2733 Red. masses -- 1.2531 1.1072 1.1072 Frc consts -- 0.9988 0.9602 0.9602 IR Inten -- 92.5349 14.0612 14.0648 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 -- 2581.8209 2714.9469 2714.9481 Red. masses -- 1.0078 1.1273 1.1273 Frc consts -- 3.9581 4.8959 4.8959 IR Inten -- 0.0000 126.3460 126.3365 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 -- 7.67562 7.67562 15.35125 X 0.88167 0.47186 0.00000 Y -0.47186 0.88167 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.28427 11.28427 5.64213 Rotational constants (GHZ): 235.12631 235.12631 117.56316 Zero-point vibrational energy 69391.7 (Joules/Mol) 16.58501 (Kcal/Mol) Vibrational temperatures: 1673.48 1745.62 1745.63 3714.66 3906.20 (Kelvin) 3906.20 Zero-point correction= 0.026430 (Hartree/Particle) Thermal correction to Energy= 0.029314 Thermal correction to Enthalpy= 0.030258 Thermal correction to Gibbs Free Energy= 0.008878 Sum of electronic and zero-point Energies= -26.588894 Sum of electronic and thermal Energies= -26.586010 Sum of electronic and thermal Enthalpies= -26.585066 Sum of electronic and thermal Free Energies= -26.606445 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.395 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 16.617 0.626 0.127 Q Log10(Q) Ln(Q) Total Bot 0.824613D-04 -4.083750 -9.403181 Total V=0 0.118341D+09 8.073136 18.589083 Vib (Bot) 0.703394D-12 -12.152801 -27.982859 Vib (V=0) 0.100945D+01 0.004085 0.009405 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.567389D+02 1.753881 4.038460 ***** 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 -0.000029319 0.000000000 3 1 -0.000025391 0.000014659 0.000000000 4 1 0.000025391 0.000014659 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029319 RMS 0.000014659 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 0.41895 Y1 0.00000 0.41895 Z1 0.00000 0.00000 0.12144 X2 -0.04036 0.00000 0.00000 0.03345 Y2 0.00000 -0.23894 0.00000 0.00000 0.25058 Z2 0.00000 0.00000 -0.04048 0.00000 0.00000 X3 -0.18930 0.08599 0.00000 0.00346 -0.00125 Y3 0.08599 -0.09001 0.00000 0.01731 -0.00582 Z3 0.00000 0.00000 -0.04048 0.00000 0.00000 X4 -0.18930 -0.08599 0.00000 0.00346 0.00125 Y4 -0.08599 -0.09001 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 0.19630 Y3 0.00000 -0.09402 0.08773 Z3 0.01349 0.00000 0.00000 0.01351 X4 0.00000 -0.01045 -0.00928 0.00000 0.19630 Y4 0.00000 0.00928 0.00809 0.00000 0.09402 Z4 0.01349 0.00000 0.00000 0.01349 0.00000 Y4 Z4 Y4 0.08773 Z4 0.00000 0.01351 ITU= 0 Eigenvalues --- 0.07545 0.07545 0.13873 0.25423 0.56240 Eigenvalues --- 0.56240 Angle between quadratic step and forces= 0.00 degrees. ClnCor: largest displacement from symmetrization is 1.71D-10 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.97D-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 2.25330 -0.00003 0.00000 -0.00012 -0.00012 2.25318 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95141 -0.00003 0.00000 -0.00010 -0.00010 1.95131 Y3 -1.12665 0.00001 0.00000 0.00006 0.00006 -1.12659 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95141 0.00003 0.00000 0.00010 0.00010 -1.95131 Y4 -1.12665 0.00001 0.00000 0.00006 0.00006 -1.12659 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000115 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-5.071763D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-033|Freq|RB3LYP|6-31G(d,p)|B1H3|MT217|3 0-Apr-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity ||BH3 frequency and MOs||0,1|B,0.,0.,0.|H,-0.0000002477,1.192394,0.|H, 1.0326436192,-0.5961967855,0.|H,-1.0326433715,-0.5961972145,0.||Versio n=EM64W-G09RevD.01|State=1-A1'|HF=-26.6153236|RMSD=1.312e-009|RMSF=1.4 66e-005|ZeroPoint=0.0264299|Thermal=0.0293138|Dipole=0.,0.,0.|DipoleDe riv=0.533323,0.,0.,0.,0.533271,0.,0.,0.,0.4745152,-0.0877258,0.,0.,0., -0.2677925,0.,0.,0.,-0.1581609,-0.2227872,0.0779626,0.,0.0779547,-0.13 27408,0.,0.,0.,-0.158169,-0.2227872,-0.0779626,0.,-0.0779547,-0.132740 9,0.,0.,0.,-0.158169|Polar=15.8707947,0.,15.8708877,0.,0.,8.1845963|PG =D03H [O(B1),3C2(H1)]|NImag=0||0.41895402,0.,0.41895389,0.,0.,0.121435 76,-0.04036202,0.00000004,0.,0.03344922,0.00000004,-0.23894386,0.,-0.0 0000005,0.25057701,0.,0.,-0.04048116,0.,0.,0.01350760,-0.18929724,0.08 598879,0.,0.00345573,-0.00124808,0.,0.19629510,0.08598845,-0.09000621, 0.,0.01730703,-0.00581590,0.,-0.09401907,0.08773112,0.,0.,-0.04047923, 0.,0.,0.01348678,0.,0.,0.01350760,-0.18929717,-0.08598883,0.,0.0034557 4,0.00124808,0.,-0.01045172,-0.00927756,0.,0.19629502,-0.08598849,-0.0 9000628,0.,-0.01730703,-0.00581591,0.,0.00927755,0.00809155,0.,0.09401 911,0.08773120,0.,0.,-0.04047923,0.,0.,0.01348678,0.,0.,0.01348678,0., 0.,0.01350760||0.,0.,0.,0.,0.00002932,0.,0.00002539,-0.00001466,0.,-0. 00002539,-0.00001466,0.|||@ We're simply so accustomed to the marvels of everyday thought that we never wonder about it. -- Marvin Minsky in "Why people think computers are smart" Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 30 15:30:37 2019.