Entering Link 1 = C:\G09W\l1.exe PID= 1876. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 14-Oct-2012 ****************************************** %chk=H:\3rdyearlab\nh3bh3_freq.chk ------------------------------------------------- # freq ub3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- NH3-BH3 frequency ----------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: H 1.00803 -0.00046 0.97474 H 1.04276 -0.82089 -0.45147 H 1.04276 0.82133 -0.4507 N 0.65323 0.00001 0.00904 B -0.97183 0. -0.12687 H -1.40353 1.05374 0.24926 H -1.40346 -1.05378 0.24924 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 1 0 1.008026 -0.000458 0.974740 2 1 0 1.042762 -0.820886 -0.451471 3 1 0 1.042758 0.821334 -0.450702 4 7 0 0.653230 0.000005 0.009041 5 5 0 -0.971834 0.000002 -0.126871 6 1 0 -1.403525 1.053744 0.249264 7 1 0 -1.403461 -1.053780 0.249238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645718 0.000000 3 H 1.645732 1.642220 0.000000 4 N 1.028812 1.018660 1.018664 0.000000 5 B 2.265699 2.199504 2.199553 1.630738 0.000000 6 H 2.730061 3.160631 2.555047 2.323427 1.199253 7 H 2.729672 2.555238 3.160689 2.323389 1.199257 6 7 6 H 0.000000 7 H 2.107524 0.000000 Symmetry turned off by external request. Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 Rotational constants (GHZ): 96.6890638 20.0854712 18.6287523 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7588310569 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 55 RedAO= T NBF= 55 NBsUse= 55 1.00D-06 NBFU= 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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. Symmetry not used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 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 and R2 ints in memory in canonical form, NReq=3330579. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -82.5494452318 A.U. after 13 cycles Convg = 0.8971D-08 -V/T = 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 9 NBE= 8 NFC= 0 NFV= 0 NROrb= 55 NOA= 9 NOB= 8 NVA= 46 NVB= 47 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3195367. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=5. 21 vectors produced by pass 0 Test12= 3.29D-15 4.17D-09 XBig12= 4.04D+01 3.42D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.29D-15 4.17D-09 XBig12= 9.72D-01 3.52D-01. 21 vectors produced by pass 2 Test12= 3.29D-15 4.17D-09 XBig12= 1.37D-02 2.76D-02. 21 vectors produced by pass 3 Test12= 3.29D-15 4.17D-09 XBig12= 8.81D-05 2.08D-03. 21 vectors produced by pass 4 Test12= 3.29D-15 4.17D-09 XBig12= 1.98D-07 9.73D-05. 19 vectors produced by pass 5 Test12= 3.29D-15 4.17D-09 XBig12= 6.59D-10 7.04D-06. 5 vectors produced by pass 6 Test12= 3.29D-15 4.17D-09 XBig12= 1.00D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 3.29D-15 4.17D-09 XBig12= 1.81D-15 8.33D-09. Inverted reduced A of dimension 132 with in-core refinement. Isotropic polarizability for W= 0.000000 23.35 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. ********************************************************************** Alpha occ. eigenvalues -- -14.41999 -6.68470 -0.95253 -0.55186 -0.54884 Alpha occ. eigenvalues -- -0.50501 -0.34287 -0.28020 -0.10793 Alpha virt. eigenvalues -- 0.02665 0.10001 0.10371 0.20098 0.22479 Alpha virt. eigenvalues -- 0.24501 0.45355 0.47102 0.48289 0.54412 Alpha virt. eigenvalues -- 0.66475 0.67703 0.75259 0.79569 0.79713 Alpha virt. eigenvalues -- 0.83937 0.96040 0.97412 1.19516 1.20166 Alpha virt. eigenvalues -- 1.33360 1.51738 1.51787 1.62190 1.71610 Alpha virt. eigenvalues -- 1.71648 2.00421 2.16920 2.19150 2.26107 Alpha virt. eigenvalues -- 2.28560 2.33439 2.33621 2.38011 2.57417 Alpha virt. eigenvalues -- 2.60663 2.73142 2.87882 2.89186 3.11723 Alpha virt. eigenvalues -- 3.16111 3.24100 3.35600 3.37439 3.59203 Alpha virt. eigenvalues -- 4.08002 Beta occ. eigenvalues -- -14.42018 -6.67552 -0.95110 -0.55115 -0.54457 Beta occ. eigenvalues -- -0.49082 -0.33232 -0.27386 Beta virt. eigenvalues -- 0.02315 0.04122 0.10333 0.10455 0.21462 Beta virt. eigenvalues -- 0.24280 0.26056 0.46081 0.48249 0.52933 Beta virt. eigenvalues -- 0.57345 0.67410 0.68137 0.76030 0.79715 Beta virt. eigenvalues -- 0.79884 0.84312 0.97167 0.98386 1.21514 Beta virt. eigenvalues -- 1.22362 1.35435 1.52692 1.55613 1.64330 Beta virt. eigenvalues -- 1.72750 1.74431 2.00725 2.17293 2.19249 Beta virt. eigenvalues -- 2.26164 2.29027 2.34204 2.34618 2.38770 Beta virt. eigenvalues -- 2.58245 2.61185 2.73409 2.88086 2.89436 Beta virt. eigenvalues -- 3.12059 3.16788 3.24658 3.36106 3.37585 Beta virt. eigenvalues -- 3.61682 4.08211 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.489496 -0.023363 -0.023352 0.295279 -0.026306 -0.000903 2 H -0.023363 0.413434 -0.020986 0.341534 -0.018995 0.002948 3 H -0.023352 -0.020986 0.413433 0.341519 -0.018981 -0.001456 4 N 0.295279 0.341534 0.341519 6.480100 0.172736 -0.029932 5 B -0.026306 -0.018995 -0.018981 0.172736 4.191252 0.415740 6 H -0.000903 0.002948 -0.001456 -0.029932 0.415740 0.735177 7 H -0.000906 -0.001452 0.002948 -0.029937 0.415741 -0.020918 7 1 H -0.000906 2 H -0.001452 3 H 0.002948 4 N -0.029937 5 B 0.415741 6 H -0.020918 7 H 0.735188 Mulliken atomic charges: 1 1 H 0.290055 2 H 0.306879 3 H 0.306874 4 N -0.571301 5 B -0.131187 6 H -0.100656 7 H -0.100664 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.332507 5 B -0.332507 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.113653 -0.004635 -0.004620 -0.039652 -0.019911 -0.002494 2 H -0.004635 0.002554 0.000304 0.007138 -0.005257 -0.000101 3 H -0.004620 0.000304 0.002539 0.007119 -0.005238 0.000107 4 N -0.039652 0.007138 0.007119 0.019692 -0.029328 0.002075 5 B -0.019911 -0.005257 -0.005238 -0.029328 1.143859 -0.000218 6 H -0.002494 -0.000101 0.000107 0.002075 -0.000218 -0.047161 7 H -0.002495 0.000109 -0.000102 0.002075 -0.000214 0.001353 7 1 H -0.002495 2 H 0.000109 3 H -0.000102 4 N 0.002075 5 B -0.000214 6 H 0.001353 7 H -0.047167 Mulliken atomic spin densities: 1 1 H 0.039847 2 H 0.000112 3 H 0.000109 4 N -0.030882 5 B 1.083692 6 H -0.046439 7 H -0.046440 Sum of Mulliken atomic spin densities = 1.00000 APT atomic charges: 1 1 H 0.049475 2 H 0.195209 3 H 0.195198 4 N -0.192490 5 B 0.118751 6 H -0.183069 7 H -0.183074 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 N 0.247392 5 B -0.247392 6 H 0.000000 7 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 105.3116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6061 Y= 0.0000 Z= 0.5176 Tot= 5.6299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0963 YY= -14.6435 ZZ= -14.9815 XY= 0.0001 XZ= -0.6293 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8558 YY= 0.5969 ZZ= 0.2589 XY= 0.0001 XZ= -0.6293 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.9721 YYY= 0.0016 ZZZ= 3.2263 XYY= 7.9623 XXY= 0.0001 XXZ= 0.6159 XZZ= 7.8319 YZZ= -0.0016 YYZ= -0.5957 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0851 YYYY= -34.0148 ZZZZ= -24.3975 XXXY= 0.0002 XXXZ= -1.8235 YYYX= 0.0017 YYYZ= 0.0001 ZZZX= -1.0264 ZZZY= 0.0001 XXYY= -22.7656 XXZZ= -21.4125 YYZZ= -9.7767 XXYZ= 0.0002 YYXZ= -1.7043 ZZXY= -0.0015 N-N= 3.575883105689D+01 E-N=-3.902427061927D+02 KE= 1.222484985188D+02 Exact polarizability: 27.462 0.000 23.642 0.777 0.000 18.946 Approx polarizability: 30.894 -0.001 29.793 0.907 0.000 24.585 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.01990 88.96756 31.74584 29.67638 2 H(1) 0.00271 12.10694 4.32006 4.03844 3 H(1) 0.00270 12.06782 4.30610 4.02539 4 N(14) 0.02590 8.36879 2.98619 2.79153 5 B(11) 0.18359 263.32892 93.96230 87.83707 6 H(1) -0.00584 -26.11897 -9.31990 -8.71235 7 H(1) -0.00584 -26.12015 -9.32032 -8.71274 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.010185 -0.007347 -0.002838 2 Atom 0.014033 -0.006037 -0.007996 3 Atom 0.014026 -0.006033 -0.007993 4 Atom 0.007606 -0.000843 -0.006763 5 Atom -0.217051 -0.209127 0.426178 6 Atom -0.029177 0.017488 0.011689 7 Atom -0.029180 0.017493 0.011687 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom -0.000003 0.007069 -0.000002 2 Atom -0.010278 0.002060 0.000377 3 Atom 0.010278 0.002068 -0.000371 4 Atom 0.000006 -0.001121 0.000014 5 Atom 0.000001 0.029165 -0.000010 6 Atom -0.024492 -0.004356 0.014768 7 Atom 0.024489 -0.004354 -0.014768 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0073 -3.920 -1.399 -1.308 0.0000 1.0000 0.0004 1 H(1) Bbb -0.0059 -3.168 -1.130 -1.057 -0.4016 -0.0003 0.9158 Bcc 0.0133 7.088 2.529 2.364 0.9158 -0.0002 0.4016 Baa -0.0108 -5.787 -2.065 -1.930 0.3794 0.8411 -0.3855 2 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0928 0.3800 0.9203 Bcc 0.0185 9.859 3.518 3.289 0.9206 -0.3849 0.0661 Baa -0.0108 -5.785 -2.064 -1.930 -0.3797 0.8411 0.3852 3 H(1) Bbb -0.0076 -4.072 -1.453 -1.358 0.0924 -0.3798 0.9204 Bcc 0.0185 9.857 3.517 3.288 0.9205 0.3850 0.0665 Baa -0.0069 -0.264 -0.094 -0.088 0.0773 -0.0024 0.9970 4 N(14) Bbb -0.0008 -0.033 -0.012 -0.011 -0.0004 1.0000 0.0024 Bcc 0.0077 0.297 0.106 0.099 0.9970 0.0006 -0.0773 Baa -0.2184 -37.388 -13.341 -12.471 0.9990 -0.0001 -0.0452 5 B(11) Bbb -0.2091 -35.806 -12.776 -11.943 0.0001 1.0000 0.0000 Bcc 0.4275 73.194 26.117 24.415 0.0452 0.0000 0.9990 Baa -0.0397 -21.203 -7.566 -7.073 0.9151 0.4014 -0.0378 6 H(1) Bbb 0.0026 1.370 0.489 0.457 0.2367 -0.4591 0.8563 Bcc 0.0372 19.833 7.077 6.616 -0.3264 0.7926 0.5151 Baa -0.0397 -21.203 -7.566 -7.073 0.9152 -0.4013 -0.0378 7 H(1) Bbb 0.0026 1.370 0.489 0.457 0.2366 0.4590 0.8563 Bcc 0.0372 19.833 7.077 6.616 0.3263 0.7926 -0.5151 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -17.9944 -0.0012 -0.0011 -0.0009 17.3973 26.1787 Low frequencies --- 238.2374 594.9849 651.1517 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 -- 238.2257 594.9845 651.1511 Red. masses -- 1.0171 1.2620 1.0360 Frc consts -- 0.0340 0.2632 0.2588 IR Inten -- 1.1745 12.4634 2.9485 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.39 0.00 -0.44 0.00 0.11 0.00 0.23 0.00 2 1 0.06 0.22 -0.34 0.24 -0.01 0.15 0.48 0.17 0.02 3 1 -0.06 0.22 0.34 0.24 0.01 0.15 -0.49 0.17 -0.02 4 7 0.00 0.00 0.00 0.06 0.00 -0.03 0.00 -0.04 0.00 5 5 0.00 -0.03 0.00 -0.11 0.00 -0.09 0.00 -0.02 0.00 6 1 0.02 0.15 -0.48 0.16 -0.08 0.52 0.42 0.13 0.10 7 1 -0.02 0.15 0.48 0.16 0.08 0.52 -0.42 0.13 -0.10 4 5 6 A A A Frequencies -- 686.7959 877.3706 1058.4759 Red. masses -- 3.3065 1.3675 1.3255 Frc consts -- 0.9189 0.6202 0.8749 IR Inten -- 9.3903 31.8515 37.5580 Atom AN X Y Z X Y Z X Y Z 1 1 0.65 0.00 -0.09 0.56 0.00 -0.10 0.00 -0.15 0.00 2 1 0.06 0.02 -0.13 -0.32 0.03 -0.19 -0.41 -0.08 -0.01 3 1 0.06 -0.02 -0.13 -0.32 -0.03 -0.19 0.41 -0.08 0.01 4 7 0.27 0.00 0.07 -0.03 0.00 0.09 0.00 0.11 0.00 5 5 -0.36 0.00 -0.02 0.04 0.00 -0.15 0.00 -0.13 0.00 6 1 -0.34 0.05 -0.19 0.06 -0.16 0.39 0.54 0.08 0.07 7 1 -0.34 -0.05 -0.19 0.06 0.16 0.39 -0.54 0.08 -0.07 7 8 9 A A A Frequencies -- 1167.5785 1334.5331 1656.7616 Red. masses -- 1.0886 1.1661 1.0552 Frc consts -- 0.8744 1.2236 1.7065 IR Inten -- 43.3586 49.1550 33.4015 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.00 0.02 0.55 0.00 -0.18 0.00 0.74 0.00 2 1 0.08 0.00 0.03 0.52 0.17 0.16 -0.23 0.08 -0.40 3 1 0.08 0.00 0.03 0.52 -0.17 0.16 0.23 0.08 0.41 4 7 0.02 0.00 -0.03 -0.11 0.00 -0.01 0.00 -0.06 0.00 5 5 0.08 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 0.00 6 1 -0.60 -0.32 0.12 0.02 0.00 0.02 0.01 0.00 0.00 7 1 -0.60 0.32 0.12 0.02 0.00 0.02 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1664.4119 2548.3986 2645.1466 Red. masses -- 1.0580 1.0412 1.1333 Frc consts -- 1.7268 3.9842 4.6718 IR Inten -- 28.9303 67.4489 191.9850 Atom AN X Y Z X Y Z X Y Z 1 1 0.27 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.18 -0.40 0.51 0.01 0.00 0.00 0.00 0.01 0.00 3 1 -0.18 0.40 0.51 0.01 0.00 0.00 0.00 0.01 0.00 4 7 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 -0.01 0.05 0.00 -0.03 0.00 0.11 0.00 6 1 0.00 0.00 0.01 -0.26 0.63 0.20 0.26 -0.61 -0.22 7 1 0.00 0.00 0.01 -0.26 -0.63 0.20 -0.26 -0.61 0.22 13 14 15 A A A Frequencies -- 3292.8525 3505.6423 3576.3629 Red. masses -- 1.0552 1.0614 1.0917 Frc consts -- 6.7408 7.6851 8.2271 IR Inten -- 108.8689 38.5254 35.6511 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.00 0.94 0.06 0.00 0.16 0.00 -0.02 0.00 2 1 0.04 -0.11 -0.08 -0.24 0.57 0.31 -0.26 0.57 0.33 3 1 0.04 0.11 -0.08 -0.24 -0.57 0.31 0.26 0.57 -0.33 4 7 -0.02 0.00 -0.06 0.03 0.00 -0.06 0.00 -0.08 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 30.05150 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 18.66541 89.85307 96.87934 X 0.99942 0.00000 -0.03417 Y 0.00000 1.00000 0.00000 Z 0.03417 0.00000 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.64034 0.96395 0.89404 Rotational constants (GHZ): 96.68906 20.08547 18.62875 Zero-point vibrational energy 152516.0 (Joules/Mol) 36.45221 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 342.75 856.05 936.86 988.14 1262.34 (Kelvin) 1522.91 1679.88 1920.09 2383.71 2394.71 3666.57 3805.77 4737.67 5043.83 5145.58 Zero-point correction= 0.058090 (Hartree/Particle) Thermal correction to Energy= 0.061963 Thermal correction to Enthalpy= 0.062907 Thermal correction to Gibbs Free Energy= 0.034156 Sum of electronic and zero-point Energies= -82.491355 Sum of electronic and thermal Energies= -82.487482 Sum of electronic and thermal Enthalpies= -82.486538 Sum of electronic and thermal Free Energies= -82.515289 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.882 11.862 60.512 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.724 Vibrational 37.105 5.900 3.276 Vibration 1 0.656 1.782 1.816 Vibration 2 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.194729D-15 -15.710570 -36.174925 Total V=0 0.102106D+12 11.009053 25.349281 Vib (Bot) 0.329532D-26 -26.482102 -60.977294 Vib (Bot) 1 0.823752D+00 -0.084203 -0.193886 Vib (Bot) 2 0.252258D+00 -0.598155 -1.377303 Vib (V=0) 0.172791D+01 0.237521 0.546912 Vib (V=0) 1 0.146362D+01 0.165429 0.380914 Vib (V=0) 2 0.106003D+01 0.025318 0.058298 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.647522D+07 6.811255 15.683493 Rotational 0.456297D+04 3.659247 8.425728 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000082600 0.000001482 -0.000013382 2 1 0.000008971 0.000001086 0.000001380 3 1 0.000005457 -0.000003855 0.000001491 4 7 -0.000107479 0.000000837 0.000098281 5 5 -0.000048035 -0.000000132 -0.000139984 6 1 0.000029889 0.000045522 0.000027447 7 1 0.000028599 -0.000044938 0.000024768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139984 RMS 0.000052290 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. ITU= 0 Eigenvalues --- 0.00223 0.01788 0.01902 0.04775 0.07501 Eigenvalues --- 0.07811 0.11182 0.13633 0.13846 0.20329 Eigenvalues --- 0.36117 0.55249 0.57147 0.86218 0.94822 Angle between quadratic step and forces= 44.40 degrees. Linear search not attempted -- first point. TrRot= -0.000128 0.000011 -0.000029 -0.000002 -0.000070 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.90489 0.00008 0.00000 0.00144 0.00118 1.90608 Y1 -0.00087 0.00000 0.00000 0.00040 0.00040 -0.00046 Z1 1.84199 -0.00001 0.00000 -0.00007 0.00003 1.84202 X2 1.97053 0.00001 0.00000 -0.00033 -0.00040 1.97013 Y2 -1.55125 0.00000 0.00000 -0.00003 -0.00003 -1.55128 Z2 -0.85316 0.00000 0.00000 0.00041 0.00052 -0.85264 X3 1.97053 0.00001 0.00000 -0.00033 -0.00039 1.97013 Y3 1.55210 0.00000 0.00000 -0.00034 -0.00033 1.55176 Z3 -0.85170 0.00000 0.00000 -0.00023 -0.00012 -0.85183 X4 1.23443 -0.00011 0.00000 -0.00029 -0.00042 1.23401 Y4 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 Z4 0.01709 0.00010 0.00000 0.00046 0.00052 0.01761 X5 -1.83650 -0.00005 0.00000 -0.00039 -0.00050 -1.83700 Y5 0.00000 0.00000 0.00000 0.00006 0.00008 0.00008 Z5 -0.23975 -0.00014 0.00000 -0.00079 -0.00094 -0.24070 X6 -2.65228 0.00003 0.00000 0.00048 0.00033 -2.65195 Y6 1.99129 0.00005 0.00000 0.00013 0.00015 1.99143 Z6 0.47104 0.00003 0.00000 0.00070 0.00049 0.47153 X7 -2.65216 0.00003 0.00000 0.00037 0.00020 -2.65195 Y7 -1.99136 -0.00004 0.00000 -0.00030 -0.00028 -1.99163 Z7 0.47099 0.00002 0.00000 -0.00027 -0.00049 0.47050 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001184 0.001800 YES RMS Displacement 0.000468 0.001200 YES Predicted change in Energy=-1.927626D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|UB3LYP|6-31G(d,p)|B1H5N1(2)|KEN10|14-Oct-2012 |0||# freq ub3lyp/6-31g(d,p) nosymm geom=connectivity||NH3-BH3 frequen cy||0,2|H,1.008026,-0.000458,0.97474|H,1.042762,-0.820886,-0.451471|H, 1.042758,0.821334,-0.450702|N,0.65323,0.000005,0.009041|B,-0.971834,0. 000002,-0.126871|H,-1.403525,1.053744,0.249264|H,-1.403461,-1.05378,0. 249238||Version=EM64W-G09RevC.01|HF=-82.5494452|S2=0.75231|S2-1=0.|S2A =0.750003|RMSD=8.971e-009|RMSF=5.229e-005|ZeroPoint=0.0580903|Thermal= 0.0619629|Dipole=2.2055952,0.0000022,0.2036472|DipoleDeriv=-0.1155127, 0.0000555,-0.1718623,0.0001597,0.217883,0.0000814,-0.3413733,0.0000599 ,0.0460545,0.196497,0.0446492,0.0090923,0.0058937,0.1927461,-0.0080065 ,-0.0088943,-0.0093031,0.1963851,0.1964596,-0.0446803,0.0090923,-0.005 9256,0.1927243,0.0080119,-0.0088335,0.0093283,0.1964094,-0.3742028,-0. 0000273,0.2062351,-0.0000761,-0.2378952,-0.0000547,0.1459981,-0.000090 7,0.0346268,0.4276892,0.0000036,-0.0552306,-0.0000644,0.2582557,-0.000 0226,0.066185,0.0000126,-0.3296912,-0.1654639,-0.0015748,0.00134,0.095 8756,-0.3118483,-0.0518362,0.0734487,-0.1305678,-0.0718948,-0.1654664, 0.001574,0.0013332,-0.0958629,-0.3118657,0.0518267,0.0734694,0.1305608 ,-0.0718897|Polar=27.4616484,-0.00045,23.6418222,0.7767299,-0.0003117, 18.945669|PG=C01 [X(B1H5N1)]|NImag=0||0.06926626,-0.00004716,0.0568355 2,0.09665250,-0.00014511,0.36062561,0.00373930,-0.01169260,-0.00593563 ,0.09551190,-0.00123990,0.00245729,0.00141641,-0.11795607,0.31434588,0 .01480506,-0.03185830,-0.01664353,-0.06674361,0.14382609,0.13925687,0. 00373783,0.01169996,-0.00592652,0.00422450,0.01472352,-0.00869299,0.09 551370,0.00122534,0.00242875,-0.00140070,-0.01471595,-0.02282863,0.016 68218,0.11801569,0.31461448,0.01480812,0.03187463,-0.01660897,-0.00870 685,-0.01671182,0.00969161,-0.06662952,-0.14365796,0.13898449,-0.06496 302,0.00003322,-0.07025165,-0.09241532,0.10336363,0.06246808,-0.092423 21,-0.10342064,0.06236101,0.35154108,0.00005413,-0.06360438,0.00013225 ,0.12674132,-0.29662549,-0.13109292,-0.12680625,-0.29686772,0.13093633 ,0.00001956,0.71331348,-0.11211251,0.00013071,-0.33474708,0.07447907,- 0.13085737,-0.13401852,0.07435074,0.13070181,-0.13377560,-0.05619436,0 .00002360,0.63430208,-0.01649400,0.00000842,-0.01831819,-0.00665768,0. 00148752,-0.00098853,-0.00665123,-0.00148641,-0.00098533,-0.07024591,- 0.00000374,0.00250347,0.20358430,0.00000877,0.00277318,-0.00000206,0.0 2026304,0.00134271,0.00196647,-0.02027378,0.00134280,-0.00196560,0.000 00770,-0.05900293,0.00000056,-0.00001602,0.41836260,-0.01948485,-0.000 00050,0.00527428,0.00769253,0.00181868,0.00095823,0.00768472,-0.001817 03,0.00095273,0.00928931,0.00000113,-0.03505122,-0.04257418,0.00000267 ,0.10089871,0.00235518,0.00009096,0.00188941,-0.00617436,0.00011799,-0 .00070168,0.00177365,0.00049843,-0.00014657,-0.01574665,0.02111661,0.0 0848878,-0.05177113,0.05023632,0.01869831,0.06341747,0.00051026,-0.000 44580,0.00082742,-0.00144027,0.00155252,0.00034712,0.00120074,-0.00024 247,-0.00012983,-0.00033565,0.00139438,-0.00104877,0.06011331,-0.18240 674,-0.05171386,-0.06605476,0.18967460,0.00266423,-0.00015412,0.001048 28,-0.00097638,0.00026527,0.00112567,0.00019175,-0.00024228,-0.0003706 0,-0.00383412,0.00249058,0.00164636,0.03018293,-0.06633299,-0.03651658 ,-0.02584457,0.05784594,0.02861821,0.00235843,-0.00009281,0.00189008,0 .00177167,-0.00049670,-0.00014631,-0.00617524,-0.00011646,-0.00070086, -0.01574697,-0.02112165,0.00848481,-0.05176436,-0.05022603,0.01869417, 0.00614583,0.00600637,-0.00238385,0.06341064,-0.00051144,-0.00044455,- 0.00082820,-0.00119948,-0.00024428,0.00012935,0.00144011,0.00155281,-0 .00034576,0.00033216,0.00139268,0.00104946,-0.06010308,-0.18241162,0.0 5170891,-0.00600554,-0.00952648,0.00612760,0.06604727,0.18968145,0.002 66746,0.00015267,0.00105142,0.00019087,0.00024274,-0.00037033,-0.00097 818,-0.00026601,0.00112634,-0.00383827,-0.00249097,0.00164397,0.030179 84,0.06633095,-0.03651615,-0.00238369,-0.00612802,0.00444866,-0.025838 03,-0.05784137,0.02861609||-0.00008260,-0.00000148,0.00001338,-0.00000 897,-0.00000109,-0.00000138,-0.00000546,0.00000386,-0.00000149,0.00010 748,-0.00000084,-0.00009828,0.00004804,0.00000013,0.00013998,-0.000029 89,-0.00004552,-0.00002745,-0.00002860,0.00004494,-0.00002477|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 14 11:44:36 2012.