Entering Link 1 = C:\G09W\l1.exe PID= 3124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 08-Mar-2010 ****************************************** %chk=D:\Mod2\BH3\aaabh3opt.chk --------------------------------------------------- # freq b3lyp/3-21g geom=connectivity pop=(full,nbo) --------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- BH3 Vibrations -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19349 0. H 1.03359 -0.59675 0. H -1.03359 -0.59675 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 1.193490 0.000000 3 1 0 1.033592 -0.596745 0.000000 4 1 0 -1.033592 -0.596745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193490 0.000000 3 H 1.193489 2.067185 0.000000 4 H 1.193489 2.067185 2.067184 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 1.193490 0.000000 3 1 0 1.033593 -0.596745 0.000000 4 1 0 -1.033593 -0.596745 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6946690 234.6946690 117.3473345 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4187634084 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 13 2 NBsUse= 15 1.00D-06 NBFU= 13 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (A') (E') (E') (E') (E') (A") (A') (A') (E') (E') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=913382. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622633805 A.U. after 9 cycles Convg = 0.3756D-08 -V/T = 2.0128 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 15 NOA= 4 NOB= 4 NVA= 11 NVB= 11 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=808104. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 4.89D-16 1.11D-08 XBig12= 7.90D+00 2.26D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.89D-16 1.11D-08 XBig12= 4.28D-02 8.10D-02. 6 vectors produced by pass 2 Test12= 4.89D-16 1.11D-08 XBig12= 7.73D-05 3.74D-03. 6 vectors produced by pass 3 Test12= 4.89D-16 1.11D-08 XBig12= 1.10D-07 1.78D-04. 3 vectors produced by pass 4 Test12= 4.89D-16 1.11D-08 XBig12= 6.80D-11 4.16D-06. 3 vectors produced by pass 5 Test12= 4.89D-16 1.11D-08 XBig12= 2.16D-15 2.89D-08. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 12.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') Virtual (A") (E') (E') (A') (E') (E') (A") (A') (A') (E') (E') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35689 -0.35689 Alpha virt. eigenvalues -- -0.07455 0.18879 0.18879 0.19236 0.40227 Alpha virt. eigenvalues -- 0.40227 0.46368 0.60743 1.09410 1.14318 Alpha virt. eigenvalues -- 1.14318 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (A')--O (E')--O (E')--O (A")--V Eigenvalues -- -6.73023 -0.51778 -0.35689 -0.35689 -0.07455 1 1 B 1S 0.98593 -0.20032 0.00000 0.00000 0.00000 2 2S 0.09752 0.24630 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.25960 0.28523 0.00000 4 2PY 0.00000 0.00000 -0.28523 -0.25960 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45119 6 3S -0.05569 0.43213 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12643 0.13890 0.00000 8 3PY 0.00000 0.00000 -0.13890 -0.12643 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67772 10 2 H 1S -0.00560 0.15398 -0.19144 -0.17424 0.00000 11 2S 0.01302 0.10226 -0.22347 -0.20339 0.00000 12 3 H 1S -0.00560 0.15398 -0.05518 0.25292 0.00000 13 2S 0.01302 0.10226 -0.06441 0.29522 0.00000 14 4 H 1S -0.00560 0.15398 0.24662 -0.07867 0.00000 15 2S 0.01302 0.10226 0.28787 -0.09183 0.00000 6 7 8 9 10 (E')--V (E')--V (A')--V (E')--V (E')--V Eigenvalues -- 0.18879 0.18879 0.19236 0.40227 0.40227 1 1 B 1S 0.00000 0.00000 -0.16002 0.00000 0.00000 2 2S 0.00000 0.00000 0.16655 0.00000 0.00000 3 2PX 0.24746 0.00810 0.00000 1.02281 0.14121 4 2PY -0.00810 0.24746 0.00000 -0.14121 1.02281 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 2.66537 0.00000 0.00000 7 3PX 1.93199 0.06322 0.00000 -0.99476 -0.13734 8 3PY -0.06322 1.93199 0.00000 0.13734 -0.99476 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00387 -0.11822 -0.09406 -0.01885 0.13655 11 2S 0.05951 -1.81876 -1.27332 0.01290 -0.09340 12 3 H 1S -0.10431 0.05576 -0.09406 0.12768 -0.05195 13 2S -1.60485 0.85784 -1.27332 -0.08733 0.03553 14 4 H 1S 0.10044 0.06246 -0.09406 -0.10883 -0.08460 15 2S 1.54533 0.96092 -1.27332 0.07444 0.05787 11 12 13 14 15 (A")--V (A')--V (A')--V (E')--V (E')--V Eigenvalues -- 0.46368 0.60743 1.09410 1.14318 1.14318 1 1 B 1S 0.00000 0.02252 0.08360 0.00000 0.00000 2 2S 0.00000 -1.41071 -0.92414 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.49670 0.06290 4 2PY 0.00000 0.00000 0.00000 -0.06290 0.49670 5 2PZ 1.11041 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85870 2.50988 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -1.04578 -0.13243 8 3PY 0.00000 0.00000 0.00000 0.13243 -1.04578 9 3PZ -0.98857 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29627 0.70898 0.14171 -1.11902 11 2S 0.00000 -0.12669 -1.26556 -0.21255 1.67847 12 3 H 1S 0.00000 -0.29627 0.70898 -1.03996 0.43679 13 2S 0.00000 -0.12669 -1.26556 1.55987 -0.65516 14 4 H 1S 0.00000 -0.29627 0.70898 0.89825 0.68223 15 2S 0.00000 -0.12669 -1.26556 -1.34732 -1.02331 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.02439 2 2S 0.09362 0.14035 3 2PX 0.00000 0.00000 0.29750 4 2PY 0.00000 0.00000 0.00000 0.29750 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.28294 0.20201 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.14488 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14488 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.07273 0.07476 0.00000 0.19968 0.00000 11 2S -0.01530 0.05292 0.00000 0.23308 0.00000 12 3 H 1S -0.07273 0.07476 0.17293 -0.09984 0.00000 13 2S -0.01530 0.05292 0.20185 -0.11654 0.00000 14 4 H 1S -0.07273 0.07476 -0.17293 -0.09984 0.00000 15 2S -0.01530 0.05292 -0.20185 -0.11654 0.00000 6 7 8 9 10 6 3S 0.37967 7 3PX 0.00000 0.07056 8 3PY 0.00000 0.00000 0.07056 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13370 0.00000 0.09724 0.00000 0.18150 11 2S 0.08693 0.00000 0.11351 0.00000 0.18779 12 3 H 1S 0.13370 0.08421 -0.04862 0.00000 -0.01953 13 2S 0.08693 0.09830 -0.05675 0.00000 -0.04687 14 4 H 1S 0.13370 -0.08421 -0.04862 0.00000 -0.01953 15 2S 0.08693 -0.09830 -0.05675 0.00000 -0.04687 11 12 13 14 15 11 2S 0.20386 12 3 H 1S -0.04687 0.18150 13 2S -0.07005 0.18779 0.20386 14 4 H 1S -0.04687 -0.01953 -0.04687 0.18150 15 2S -0.07005 -0.04687 -0.07005 0.18779 0.20386 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.02439 2 2S 0.01712 0.14035 3 2PX 0.00000 0.00000 0.29750 4 2PY 0.00000 0.00000 0.00000 0.29750 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.04919 0.15662 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.07987 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.07987 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.00114 0.01649 0.00000 0.07016 0.00000 11 2S -0.00143 0.02466 0.00000 0.08126 0.00000 12 3 H 1S -0.00114 0.01649 0.05262 0.01754 0.00000 13 2S -0.00143 0.02466 0.06095 0.02032 0.00000 14 4 H 1S -0.00114 0.01649 0.05262 0.01754 0.00000 15 2S -0.00143 0.02466 0.06095 0.02032 0.00000 6 7 8 9 10 6 3S 0.37967 7 3PX 0.00000 0.07056 8 3PY 0.00000 0.00000 0.07056 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04051 0.00000 0.04095 0.00000 0.18150 11 2S 0.05800 0.00000 0.07175 0.00000 0.12129 12 3 H 1S 0.04051 0.03071 0.01024 0.00000 -0.00003 13 2S 0.05800 0.05381 0.01794 0.00000 -0.00302 14 4 H 1S 0.04051 0.03072 0.01024 0.00000 -0.00003 15 2S 0.05800 0.05381 0.01794 0.00000 -0.00302 11 12 13 14 15 11 2S 0.20386 12 3 H 1S -0.00302 0.18150 13 2S -0.01731 0.12129 0.20386 14 4 H 1S -0.00302 -0.00003 -0.00302 0.18150 15 2S -0.01731 -0.00302 -0.01731 0.12129 0.20386 Gross orbital populations: 1 1 1 B 1S 1.98463 2 2S 0.43755 3 2PX 0.60450 4 2PY 0.60450 5 2PZ 0.00000 6 3S 0.78263 7 3PX 0.31948 8 3PY 0.31948 9 3PZ 0.00000 10 2 H 1S 0.46368 11 2S 0.51873 12 3 H 1S 0.46368 13 2S 0.51873 14 4 H 1S 0.46368 15 2S 0.51873 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849082 0.401227 0.401227 0.401227 2 H 0.401227 0.627952 -0.023383 -0.023383 3 H 0.401227 -0.023383 0.627952 -0.023383 4 H 0.401227 -0.023383 -0.023383 0.627952 Mulliken atomic charges: 1 1 B -0.052762 2 H 0.017587 3 H 0.017587 4 H 0.017587 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.482313 2 H -0.160763 3 H -0.160769 4 H -0.160769 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000012 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00001 Electronic spatial extent (au): = 34.5012 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= -9.3114 YY= -9.3114 ZZ= -7.2571 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6847 YY= -0.6847 ZZ= 1.3695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0771 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0771 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5184 YYYY= -23.5184 ZZZZ= -7.4069 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8395 XXZZ= -5.3410 YYZZ= -5.3410 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.418763408437D+00 E-N=-7.497706617911D+01 KE= 2.612664716192D+01 Symmetry A' KE= 2.612664716192D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -6.730231 10.744845 2 (A')--O -0.517779 0.876025 3 (E')--O -0.356895 0.721227 4 (E')--O -0.356895 0.721227 5 (A")--V -0.074545 0.626715 6 (E')--V 0.188793 0.627533 7 (E')--V 0.188793 0.627533 8 (A')--V 0.192359 0.968122 9 (E')--V 0.402271 1.451696 10 (E')--V 0.402271 1.451696 11 (A")--V 0.463683 1.622046 12 (A')--V 0.607426 1.415017 13 (A')--V 1.094100 2.508170 14 (E')--V 1.143181 2.502068 15 (E')--V 1.143181 2.502068 Total kinetic energy from orbitals= 2.612664716192D+01 Exact polarizability: 14.967 0.000 14.967 0.000 0.000 8.076 Approx polarizability: 17.830 0.000 17.830 0.000 0.000 9.295 ******************************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 Vibrations Storage needed: 789 in NPA, 970 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99903 -6.64475 2 B 1 S Val( 2S) 0.96608 -0.09627 3 B 1 S Ryd( 3S) 0.00000 0.67666 4 B 1 px Val( 2p) 0.85164 0.09607 5 B 1 px Ryd( 3p) 0.00000 0.37177 6 B 1 py Val( 2p) 0.85164 0.09607 7 B 1 py Ryd( 3p) 0.00000 0.37177 8 B 1 pz Val( 2p) 0.00000 -0.04532 9 B 1 pz Ryd( 3p) 0.00000 0.43446 10 H 2 S Val( 1S) 1.11021 -0.05706 11 H 2 S Ryd( 2S) 0.00032 0.90015 12 H 3 S Val( 1S) 1.11021 -0.05706 13 H 3 S Ryd( 2S) 0.00032 0.90015 14 H 4 S Val( 1S) 1.11021 -0.05706 15 H 4 S Ryd( 2S) 0.00032 0.90015 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.33161 1.99903 2.66936 0.00000 4.66839 H 2 -0.11054 0.00000 1.11021 0.00032 1.11054 H 3 -0.11054 0.00000 1.11021 0.00032 1.11054 H 4 -0.11054 0.00000 1.11021 0.00032 1.11054 ======================================================================= * Total * 0.00000 1.99903 6.00000 0.00097 8.00000 Natural Population -------------------------------------------------------- Core 1.99903 ( 99.9517% of 2) Valence 6.00000 (100.0000% of 6) Natural Minimal Basis 7.99903 ( 99.9879% of 8) Natural Rydberg Basis 0.00097 ( 0.0121% of 8) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.97)2p( 1.70) H 2 1S( 1.11) H 3 1S( 1.11) H 4 1S( 1.11) 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 7.99463 0.00537 1 3 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99903 ( 99.952% of 2) Valence Lewis 5.99559 ( 99.927% of 6) ================== ============================ Total Lewis 7.99463 ( 99.933% of 8) ----------------------------------------------------- Valence non-Lewis 0.00441 ( 0.055% of 8) Rydberg non-Lewis 0.00097 ( 0.012% of 8) ================== ============================ Total non-Lewis 0.00537 ( 0.067% of 8) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99853) BD ( 1) B 1 - H 2 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 55.52%) 0.7451* H 2 s(100.00%) 1.0000 0.0000 2. (1.99853) BD ( 1) B 1 - H 3 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 55.52%) 0.7451* H 3 s(100.00%) 1.0000 0.0000 3. (1.99853) BD ( 1) B 1 - H 4 ( 44.48%) 0.6669* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 55.52%) 0.7451* H 4 s(100.00%) 1.0000 0.0000 4. (1.99903) 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 5. (0.00000) LP*( 1) B 1 s(100.00%) 6. (0.00000) RY*( 1) B 1 s( 0.00%)p 1.00(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. (0.00032) RY*( 1) H 2 s(100.00%) 0.0000 1.0000 11. (0.00032) RY*( 1) H 3 s(100.00%) 0.0000 1.0000 12. (0.00032) RY*( 1) H 4 s(100.00%) 0.0000 1.0000 13. (0.00147) BD*( 1) B 1 - H 2 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.0000 0.0000 0.8165 0.0000 0.0000 0.0000 ( 44.48%) -0.6669* H 2 s(100.00%) 1.0000 0.0000 14. (0.00147) BD*( 1) B 1 - H 3 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 44.48%) -0.6669* H 3 s(100.00%) 1.0000 0.0000 15. (0.00147) BD*( 1) B 1 - H 4 ( 55.52%) 0.7451* B 1 s( 33.33%)p 2.00( 66.67%) 0.0000 0.5774 0.0000 -0.7071 0.0000 -0.4082 0.0000 0.0000 0.0000 ( 44.48%) -0.6669* H 4 s(100.00%) 1.0000 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 4. CR ( 1) B 1 / 10. RY*( 1) H 2 1.51 7.54 0.095 4. CR ( 1) B 1 / 11. RY*( 1) H 3 1.51 7.54 0.095 4. CR ( 1) B 1 / 12. RY*( 1) H 4 1.51 7.54 0.095 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3B) 1. BD ( 1) B 1 - H 2 1.99853 -0.43712 2. BD ( 1) B 1 - H 3 1.99853 -0.43712 3. BD ( 1) B 1 - H 4 1.99853 -0.43712 4. CR ( 1) B 1 1.99903 -6.64476 10(v),11(v),12(v) 5. LP*( 1) B 1 0.00000 0.67666 6. RY*( 1) B 1 0.00000 0.37177 7. RY*( 2) B 1 0.00000 0.37177 8. RY*( 3) B 1 0.00000 -0.04532 9. RY*( 4) B 1 0.00000 0.43446 10. RY*( 1) H 2 0.00032 0.90016 11. RY*( 1) H 3 0.00032 0.90016 12. RY*( 1) H 4 0.00032 0.90016 13. BD*( 1) B 1 - H 2 0.00147 0.41201 14. BD*( 1) B 1 - H 3 0.00147 0.41201 15. BD*( 1) B 1 - H 4 0.00147 0.41201 ------------------------------- Total Lewis 7.99463 ( 99.9329%) Valence non-Lewis 0.00441 ( 0.0551%) Rydberg non-Lewis 0.00097 ( 0.0121%) ------------------------------- 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 --- -66.7625 -66.3592 -66.3589 -0.0020 0.0031 0.2123 Low frequencies --- 1144.1483 1203.6413 1203.6424 Diagonal vibrational polarizability: 0.6013547 0.6012848 1.9090953 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 -- 1144.1483 1203.6413 1203.6424 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9665 0.9462 0.9462 IR Inten -- 92.8665 12.3148 12.3173 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 -0.38 -0.59 0.00 0.14 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.14 -0.38 0.00 4 5 6 A' E' E' Frequencies -- 2598.4249 2737.4364 2737.4371 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 4.0092 4.9714 4.9714 IR Inten -- 0.0000 103.7400 103.7333 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 -- 7.68974 7.68974 15.37948 X -0.43319 0.90130 0.00000 Y 0.90130 0.43319 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 11.26355 11.26355 5.63178 Rotational constants (GHZ): 234.69467 234.69467 117.34733 Zero-point vibrational energy 69531.3 (Joules/Mol) 16.61839 (Kcal/Mol) Vibrational temperatures: 1646.17 1731.77 1731.77 3738.55 3938.56 (Kelvin) 3938.56 Zero-point correction= 0.026483 (Hartree/Particle) Thermal correction to Energy= 0.029370 Thermal correction to Enthalpy= 0.030314 Thermal correction to Gibbs Free Energy= 0.008274 Sum of electronic and zero-point Energies= -26.435780 Sum of electronic and thermal Energies= -26.432894 Sum of electronic and thermal Enthalpies= -26.431949 Sum of electronic and thermal Free Energies= -26.453989 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.430 6.613 46.387 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 12.389 Vibrational 16.652 0.652 0.134 Q Log10(Q) Ln(Q) Total Bot 0.156418D-03 -3.805713 -8.762978 Total V=0 0.237484D+09 8.375634 19.285611 Vib (Bot) 0.665286D-12 -12.176991 -28.038559 Vib (V=0) 0.101008D+01 0.004356 0.010030 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.113791D+03 2.056108 4.734363 ***** 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 -0.000001210 0.000413241 0.000000000 3 1 0.000358482 -0.000205573 0.000000000 4 1 -0.000357272 -0.000207668 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413241 RMS 0.000206621 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 0.42100 Y1 0.00000 0.42100 Z1 0.00000 0.00000 0.11750 X2 -0.03850 -0.00004 0.00000 0.03289 Y2 -0.00004 -0.24217 0.00000 0.00004 0.25457 Z2 0.00000 0.00000 -0.03917 0.00000 0.00000 X3 -0.19122 0.08821 0.00000 0.00280 -0.00188 Y3 0.08821 -0.08945 0.00000 0.01747 -0.00620 Z3 0.00000 0.00000 -0.03917 0.00000 0.00000 X4 -0.19129 -0.08817 0.00000 0.00280 0.00188 Y4 -0.08817 -0.08938 0.00000 -0.01747 -0.00620 Z4 0.00000 0.00000 -0.03917 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01295 X3 0.00000 0.19911 Y3 0.00000 -0.09601 0.08835 Z3 0.01311 0.00000 0.00000 0.01295 X4 0.00000 -0.01070 -0.00968 0.00000 0.19918 Y4 0.00000 0.00967 0.00730 0.00000 0.09597 Z4 0.01311 0.00000 0.00000 0.01311 0.00000 Y4 Z4 Y4 0.08828 Z4 0.00000 0.01295 Eigenvalues --- 0.07470 0.07470 0.13423 0.25751 0.56842 Eigenvalues --- 0.56842 Angle between quadratic step and forces= 0.17 degrees. ClnCor: largest displacement from symmetrization is 1.67D-09 for atom 4. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 3. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.25537 0.00041 0.00000 0.00160 0.00160 2.25697 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 1.95321 0.00036 0.00000 0.00139 0.00139 1.95460 Y3 -1.12768 -0.00021 0.00000 -0.00080 -0.00080 -1.12849 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.95321 -0.00036 0.00000 -0.00139 -0.00139 -1.95460 Y4 -1.12768 -0.00021 0.00000 -0.00080 -0.00080 -1.12849 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000207 0.000300 YES Maximum Displacement 0.001605 0.001800 YES RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-9.947211D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-06|Freq|RB3LYP|3-21G|B1H3|AAA207|08-Mar-2010|0||# f req b3lyp/3-21g geom=connectivity pop=(full,nbo)||BH3 Vibrations||0,1| B,0.,0.,0.|H,0.,1.19349,0.|H,1.0335926592,-0.596745,0.|H,-1.0335926592 ,-0.596745,0.||Version=IA32W-G09RevA.02|State=1-A'|HF=-26.4622634|RMSD =3.756e-009|RMSF=2.066e-004|ZeroPoint=0.0264831|Thermal=0.0293697|Dipo le=0.,0.,0.|DipoleDeriv=0.4857957,0.0000056,0.,-0.0000056,0.4857565,0. ,0.,0.,0.475388,-0.08087,-0.0000079,0.,-0.0000041,-0.2429873,0.,0.,0., -0.158432,-0.2024552,0.0701955,0.,0.0702011,-0.1213972,0.,0.,0.,-0.158 455,-0.2024656,-0.0701933,0.,-0.0701914,-0.1213868,0.,0.,0.,-0.158455| Polar=14.9665367,0.,14.9670493,0.,0.,8.0756598|PG=C03H [O(B1),SGH(H3)] |NImag=0||0.42099991,0.,0.42100047,0.,0.,0.11750330,-0.03849955,-0.000 04083,0.,0.03289245,-0.00004083,-0.24216857,0.,0.00003946,0.25456611,0 .,0.,-0.03917105,0.,0.,0.01294505,-0.19121539,0.08821169,0.,0.00280221 ,-0.00187746,0.,0.19911352,0.08821141,-0.08945174,0.,0.01747076,-0.006 19742,0.,-0.09600724,0.08834504,0.,0.,-0.03916859,0.,0.,0.01311300,0., 0.,0.01294505,-0.19128611,-0.08817086,0.,0.00280458,0.00187883,0.,-0.0 1069962,-0.00967548,0.,0.19918187,-0.08817058,-0.08938102,0.,-0.017469 39,-0.00619980,0.,0.00967274,0.00730440,0.,0.09596778,0.08827670,0.,0. ,-0.03916859,0.,0.,0.01311300,0.,0.,0.01311300,0.,0.,0.01294505||0.,0. ,0.,0.00000121,-0.00041324,0.,-0.00035848,0.00020557,0.,0.00035727,0.0 0020767,0.|||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 08 16:37:46 2010.