Entering Link 1 = C:\G09W\l1.exe PID= 3464. 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 01-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Salee mButt_bh3_freq.chk --------------------------------------------------- # freq b3lyp/3-21g 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=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 frequency ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H -0.417 1.11827 0. H 1.17694 -0.198 0. H -0.75994 -0.92029 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 0.000003 0.000000 2 1 0 -0.417005 1.118268 0.000000 3 1 0 1.176944 -0.197996 0.000000 4 1 0 -0.759940 -0.920289 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193486 0.000000 3 H 1.193483 2.067178 0.000000 4 H 1.193502 2.067201 2.067178 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 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 0.000003 0.000000 2 1 0 -0.417005 1.118268 0.000000 3 1 0 1.176944 -0.197996 0.000000 4 1 0 -0.759940 -0.920289 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.6980266 234.6911758 117.3473006 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 7.4187623368 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 7.50D-01 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') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') 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=913364. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622633233 A.U. after 9 cycles Convg = 0.5143D-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=808078. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 2.93D-16 6.67D-09 XBig12= 7.90D+00 2.26D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.93D-16 6.67D-09 XBig12= 2.52D-02 7.72D-02. 8 vectors produced by pass 2 Test12= 2.93D-16 6.67D-09 XBig12= 4.91D-05 3.10D-03. 7 vectors produced by pass 3 Test12= 2.93D-16 6.67D-09 XBig12= 9.52D-10 1.43D-05. 3 vectors produced by pass 4 Test12= 2.93D-16 6.67D-09 XBig12= 1.14D-13 2.10D-07. Inverted reduced A of dimension 42 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') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73023 -0.51778 -0.35690 -0.35689 Alpha virt. eigenvalues -- -0.07454 0.18879 0.18880 0.19236 0.40227 Alpha virt. eigenvalues -- 0.40227 0.46368 0.60743 1.09410 1.14318 Alpha virt. eigenvalues -- 1.14319 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O V Eigenvalues -- -6.73023 -0.51778 -0.35690 -0.35689 -0.07454 1 1 B 1S 0.98593 -0.20032 0.00000 0.00000 0.00000 2 2S 0.09752 0.24631 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00001 -0.20104 0.32914 0.00000 4 2PY 0.00000 0.00000 0.32914 0.20104 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.45119 6 3S -0.05569 0.43212 0.00000 -0.00001 0.00000 7 3PX 0.00000 0.00000 -0.09790 0.16029 0.00000 8 3PY 0.00000 0.00000 0.16029 0.09790 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.67771 10 2 H 1S -0.00560 0.15398 0.25414 0.04924 0.00000 11 2S 0.01302 0.10227 0.29665 0.05748 0.00000 12 3 H 1S -0.00560 0.15398 -0.16971 0.19547 0.00000 13 2S 0.01302 0.10227 -0.19810 0.22817 0.00000 14 4 H 1S -0.00560 0.15397 -0.08443 -0.24471 0.00000 15 2S 0.01302 0.10226 -0.09855 -0.28565 0.00000 6 7 8 9 10 V V V V V Eigenvalues -- 0.18879 0.18880 0.19236 0.40227 0.40227 1 1 B 1S 0.00009 0.00007 -0.16002 0.00000 0.00000 2 2S -0.00010 -0.00007 0.16656 0.00001 0.00002 3 2PX 0.22359 0.10633 0.00017 0.73658 0.72354 4 2PY 0.10634 -0.22359 -0.00005 -0.72354 0.73658 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00143 -0.00124 2.66536 -0.00001 0.00001 7 3PX 1.74564 0.83022 0.00140 -0.71637 -0.70371 8 3PY 0.83019 -1.74569 -0.00035 0.70370 -0.71641 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 2 H 1S -0.01022 0.11788 -0.09401 -0.12487 0.05839 11 2S -0.15740 1.81346 -1.27255 0.08542 -0.03993 12 3 H 1S -0.09686 -0.06777 -0.09414 0.11300 0.07895 13 2S -1.49021 -1.04277 -1.27466 -0.07731 -0.05401 14 4 H 1S 0.10724 -0.04997 -0.09402 0.01187 -0.13733 15 2S 1.64969 -0.76893 -1.27273 -0.00811 0.09389 11 12 13 14 15 V V V V V Eigenvalues -- 0.46368 0.60743 1.09410 1.14318 1.14319 1 1 B 1S 0.00000 0.02252 0.08360 0.00001 0.00000 2 2S 0.00000 -1.41071 -0.92414 -0.00010 -0.00003 3 2PX 0.00000 0.00002 0.00004 -0.38615 -0.31867 4 2PY 0.00000 0.00001 0.00001 -0.31866 0.38616 5 2PZ 1.11041 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 1.85870 2.50988 0.00027 0.00010 7 3PX 0.00000 -0.00001 -0.00009 0.81303 0.67094 8 3PY 0.00000 -0.00003 -0.00004 0.67093 -0.81305 9 3PZ -0.98857 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.00000 -0.29627 0.70898 0.36877 -1.06598 11 2S 0.00000 -0.12667 -1.26556 -0.55316 1.59889 12 3 H 1S 0.00000 -0.29627 0.70888 0.73890 0.85233 13 2S 0.00000 -0.12670 -1.26541 -1.10833 -1.27846 14 4 H 1S 0.00000 -0.29628 0.70908 -1.10746 0.21372 15 2S 0.00000 -0.12671 -1.26571 1.66109 -0.32058 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 -0.06977 0.18709 0.00000 11 2S -0.01530 0.05292 -0.08144 0.21839 0.00000 12 3 H 1S -0.07273 0.07476 0.19691 -0.03313 0.00000 13 2S -0.01530 0.05292 0.22985 -0.03867 0.00000 14 4 H 1S -0.07273 0.07476 -0.12714 -0.15397 0.00000 15 2S -0.01530 0.05292 -0.14841 -0.17972 0.00000 6 7 8 9 10 6 3S 0.37966 7 3PX 0.00000 0.07056 8 3PY 0.00000 0.00000 0.07055 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.13370 -0.03398 0.09111 0.00000 0.18150 11 2S 0.08693 -0.03966 0.10635 0.00000 0.18779 12 3 H 1S 0.13370 0.09590 -0.01613 0.00000 -0.01953 13 2S 0.08693 0.11194 -0.01883 0.00000 -0.04687 14 4 H 1S 0.13370 -0.06192 -0.07498 0.00000 -0.01953 15 2S 0.08694 -0.07228 -0.08752 0.00000 -0.04687 11 12 13 14 15 11 2S 0.20386 12 3 H 1S -0.04687 0.18151 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 0.20387 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 0.00857 0.06159 0.00000 11 2S -0.00143 0.02466 0.00992 0.07134 0.00000 12 3 H 1S -0.00114 0.01649 0.06823 0.00193 0.00000 13 2S -0.00143 0.02466 0.07903 0.00224 0.00000 14 4 H 1S -0.00114 0.01649 0.02844 0.04171 0.00000 15 2S -0.00143 0.02466 0.03295 0.04832 0.00000 6 7 8 9 10 6 3S 0.37966 7 3PX 0.00000 0.07056 8 3PY 0.00000 0.00000 0.07055 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 2 H 1S 0.04051 0.00500 0.03595 0.00000 0.18150 11 2S 0.05800 0.00876 0.06299 0.00000 0.12129 12 3 H 1S 0.04051 0.03983 0.00113 0.00000 -0.00003 13 2S 0.05800 0.06977 0.00197 0.00000 -0.00302 14 4 H 1S 0.04051 0.01660 0.02435 0.00000 -0.00003 15 2S 0.05800 0.02909 0.04266 0.00000 -0.00302 11 12 13 14 15 11 2S 0.20386 12 3 H 1S -0.00302 0.18151 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 0.20387 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 0.51874 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849077 0.401227 0.401228 0.401226 2 H 0.401227 0.627953 -0.023384 -0.023382 3 H 0.401228 -0.023384 0.627953 -0.023384 4 H 0.401226 -0.023382 -0.023384 0.627956 Mulliken atomic charges: 1 1 B -0.052757 2 H 0.017586 3 H 0.017587 4 H 0.017584 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 0.482324 2 H -0.160772 3 H -0.160766 4 H -0.160785 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 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= -0.6848 YY= -0.6847 ZZ= 1.3695 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0677 YYY= 0.0370 ZZZ= 0.0000 XYY= -0.0676 XXY= -0.0369 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5183 YYYY= -23.5185 ZZZZ= -7.4068 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0001 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= 7.418762336758D+00 E-N=-7.497706418197D+01 KE= 2.612664708801D+01 Symmetry A' KE= 2.612664708801D+01 Symmetry A" KE= 0.000000000000D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.730231 10.744845 2 O -0.517778 0.876026 3 O -0.356896 0.721229 4 O -0.356893 0.721224 5 V -0.074545 0.626719 6 V 0.188792 0.627536 7 V 0.188797 0.627533 8 V 0.192361 0.968126 9 V 0.402271 1.451693 10 V 0.402272 1.451696 11 V 0.463684 1.622042 12 V 0.607427 1.415015 13 V 1.094101 2.508168 14 V 1.143178 2.502056 15 V 1.143186 2.502078 Total kinetic energy from orbitals= 2.612664708801D+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 frequency 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) 1.11022 -0.05706 13 H 3 S Ryd( 2S) 0.00032 0.90015 14 H 4 S Val( 1S) 1.11021 -0.05707 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 2.66935 0.00000 4.66839 H 2 -0.11054 0.00000 1.11021 0.00032 1.11054 H 3 -0.11054 0.00000 1.11022 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 -0.2853 0.0000 0.7650 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 0.5773 0.0000 0.8052 0.0000 -0.1355 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 0.5773 0.0000 -0.5199 0.0000 -0.6296 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 -0.2853 0.0000 0.7650 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 0.5773 0.0000 0.8052 0.0000 -0.1355 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 0.5773 0.0000 -0.5199 0.0000 -0.6296 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 0.90017 13. BD*( 1) B 1 - H 2 0.00147 0.41201 14. BD*( 1) B 1 - H 3 0.00147 0.41202 15. BD*( 1) B 1 - H 4 0.00147 0.41199 ------------------------------- 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 --- -71.5538 -68.5118 -64.4960 -0.0005 -0.0005 -0.0003 Low frequencies --- 1143.9749 1203.7691 1203.8749 Diagonal vibrational polarizability: 0.6011648 0.6013292 1.9100119 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" A' A' Frequencies -- 1143.9749 1203.7691 1203.8749 Red. masses -- 1.2531 1.1085 1.1085 Frc consts -- 0.9662 0.9464 0.9465 IR Inten -- 92.8829 12.3141 12.3144 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.16 -0.07 0.08 0.00 -0.08 -0.07 0.00 2 1 0.00 0.00 -0.57 0.24 0.17 0.00 0.72 0.24 0.00 3 1 0.00 0.00 -0.57 -0.14 -0.49 0.00 0.06 0.63 0.00 4 1 0.00 0.00 -0.57 0.62 -0.50 0.00 0.05 -0.14 0.00 4 5 6 A' A' A' Frequencies -- 2598.4477 2737.3793 2737.5377 Red. masses -- 1.0078 1.1260 1.1260 Frc consts -- 4.0093 4.9711 4.9718 IR Inten -- 0.0001 103.7454 103.7479 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.05 0.10 0.00 0.10 -0.05 0.00 2 1 -0.20 0.54 0.00 0.21 -0.53 0.00 -0.19 0.54 0.00 3 1 0.57 -0.10 0.00 -0.21 0.05 0.00 -0.77 0.12 0.00 4 1 -0.37 -0.45 0.00 -0.50 -0.60 0.00 -0.12 -0.17 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 -- 7.68963 7.68986 15.37949 X 0.17680 0.98425 0.00000 Y 0.98425 -0.17680 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 11.26372 11.26339 5.63178 Rotational constants (GHZ): 234.69803 234.69118 117.34730 Zero-point vibrational energy 69532.8 (Joules/Mol) 16.61875 (Kcal/Mol) Vibrational temperatures: 1645.92 1731.95 1732.11 3738.58 3938.47 (Kelvin) 3938.70 Zero-point correction= 0.026484 (Hartree/Particle) Thermal correction to Energy= 0.029370 Thermal correction to Enthalpy= 0.030314 Thermal correction to Gibbs Free Energy= 0.007237 Sum of electronic and zero-point Energies= -26.435780 Sum of electronic and thermal Energies= -26.432893 Sum of electronic and thermal Enthalpies= -26.431949 Sum of electronic and thermal Free Energies= -26.455026 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.430 6.613 48.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 14.572 Vibrational 16.653 0.652 0.134 Q Log10(Q) Ln(Q) Total Bot 0.468967D-03 -3.328858 -7.664978 Total V=0 0.712451D+09 8.852755 20.384222 Vib (Bot) 0.664879D-12 -12.177258 -28.039172 Vib (V=0) 0.101008D+01 0.004355 0.010028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315171 14.541218 Rotational 0.341373D+03 2.533229 5.832976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000006985 -0.000004854 0.000000000 2 1 -0.000145827 0.000387609 0.000000000 3 1 0.000412259 -0.000068627 0.000000000 4 1 -0.000259447 -0.000314128 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412259 RMS 0.000206607 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 0.42109 Y1 -0.00001 0.42096 Z1 0.00000 0.00000 0.11748 X2 -0.06339 0.06669 0.00000 0.05998 Y2 0.06669 -0.21730 0.00000 -0.07259 0.22750 Z2 0.00000 0.00000 -0.03915 0.00000 0.00000 X3 -0.23659 0.03331 0.00000 -0.00340 -0.00083 Y3 0.03331 -0.04411 0.00000 0.01852 0.00000 Z3 0.00000 0.00000 -0.03917 0.00000 0.00000 X4 -0.12111 -0.09999 0.00000 0.00681 0.00673 Y4 -0.09999 -0.15955 0.00000 -0.01262 -0.01020 Z4 0.00000 0.00000 -0.03915 0.00000 0.00000 Z2 X3 Y3 Z3 X4 Z2 0.01292 X3 0.00000 0.24849 Y3 0.00000 -0.03626 0.03901 Z3 0.01312 0.00000 0.00000 0.01294 X4 0.00000 -0.00850 -0.01557 0.00000 0.12280 Y4 0.00000 0.00378 0.00510 0.00000 0.10883 Z4 0.01311 0.00000 0.00000 0.01311 0.00000 Y4 Z4 Y4 0.16465 Z4 0.00000 0.01293 Eigenvalues --- 0.07471 0.07473 0.13420 0.25752 0.56837 Eigenvalues --- 0.56850 Angle between quadratic step and forces= 0.63 degrees. ClnCor: largest displacement from symmetrization is 3.49D-13 for atom 1. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.47D-32 for atom 4. TrRot= -0.000001 -0.000002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 Y1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.78802 -0.00015 0.00000 -0.00057 -0.00057 -0.78860 Y2 2.11322 0.00039 0.00000 0.00150 0.00150 2.11472 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.22410 0.00041 0.00000 0.00160 0.00160 2.22570 Y3 -0.37416 -0.00007 0.00000 -0.00027 -0.00027 -0.37443 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 -1.43608 -0.00026 0.00000 -0.00102 -0.00102 -1.43710 Y4 -1.73909 -0.00031 0.00000 -0.00122 -0.00122 -1.74031 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000207 0.000300 YES Maximum Displacement 0.001596 0.001800 YES RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-9.944286D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-14|Freq|RB3LYP|3-21G|B1H3|SB807|01-Dec-2009|0||# fr eq b3lyp/3-21g pop=(nbo,full) geom=connectivity||BH3 frequency||0,1|B, 0.,0.00000338,0.|H,-0.41700477,1.11826794,0.|H,1.1769443,-0.19799585,0 .|H,-0.75993953,-0.92028902,0.||Version=IA32W-G09RevA.02|State=1-A'|HF =-26.4622633|RMSD=5.143e-009|RMSF=2.066e-004|ZeroPoint=0.0264837|Therm al=0.0293703|Dipole=0.0000062,0.0000071,0.|DipoleDeriv=0.4857996,0.000 0282,0.,0.0000068,0.4857771,0.,0.,0.,0.4753939,-0.1006589,0.0530773,0. ,0.0530775,-0.2231974,0.,0.,0.,-0.1584608,-0.2385396,0.0265064,0.,0.02 65278,-0.0853214,0.,0.,0.,-0.1584363,-0.1466011,-0.079612,0.,-0.079612 ,-0.1772583,0.,0.,0.,-0.1584968|Polar=14.9670076,-0.0002029,14.9674687 ,0.,0.,8.0760262|PG=CS [SG(B1H3)]|NImag=0||0.42108580,-0.00001234,0.42 096268,0.,0.,0.11747543,-0.06338944,0.06668620,0.,0.05998163,0.0666921 8,-0.21729945,0.,-0.07258653,0.22750074,0.,0.,-0.03915017,0.,0.,0.0129 1711,-0.23659031,0.03331244,0.,-0.00340152,-0.00083429,0.,0.24849307,0 .03330559,-0.04411150,0.,0.01852027,0.00000153,0.,-0.03625779,0.039005 65,0.,0.,-0.03917275,0.,0.,0.01311987,0.,0.,0.01294031,-0.12110605,-0. 09998630,0.,0.00680933,0.00672864,0.,-0.00850125,-0.01556806,0.,0.1227 9797,-0.09998542,-0.15955173,0.,-0.01261994,-0.01020282,0.,0.00377964, 0.00510432,0.,0.10882572,0.16465023,0.,0.,-0.03915251,0.,0.,0.01311319 ,0.,0.,0.01311256,0.,0.,0.01292676||0.00000699,0.00000485,0.,0.0001458 3,-0.00038761,0.,-0.00041226,0.00006863,0.,0.00025945,0.00031413,0.||| @ THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161 Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 01 14:41:30 2009.