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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 20-Feb-2013 ****************************************** %chk=H:\3rdyearlab\BH3\NH3BH3\NH3BH3_frequency.chk -------------------------------------- # freq hf/6-31g(d,p) 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=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------- BH3NH3_frequency ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09472 -0.93733 -0.04357 H -1.09471 0.43093 0.83354 H -1.09471 0.50641 -0.78997 H 1.24676 1.16956 0.05437 H 1.24677 -0.63186 0.98568 H 1.24677 -0.53769 -1.04005 N -0.74113 0. 0. B 0.94635 0. 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 1 0 -1.094724 -0.937332 -0.043573 2 1 0 -1.094709 0.430934 0.833540 3 1 0 -1.094708 0.506405 -0.789967 4 1 0 1.246761 1.169555 0.054368 5 1 0 1.246766 -0.631860 0.985679 6 1 0 1.246765 -0.537691 -1.040047 7 7 0 -0.741126 -0.000001 0.000000 8 5 0 0.946346 -0.000002 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.625263 0.000000 3 H 1.625263 1.625260 0.000000 4 H 3.151368 2.575879 2.575878 0.000000 5 H 2.575898 2.575885 3.151359 2.027914 0.000000 6 H 2.575897 3.151359 2.575883 2.027913 2.027914 7 N 1.002756 1.002754 1.002754 2.307057 2.307059 8 B 2.246431 2.246419 2.246419 1.208747 1.208743 6 7 8 6 H 0.000000 7 N 2.307059 0.000000 8 B 1.208743 1.687472 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.197937 -1.065504 -0.951016 2 1 0 -0.863812 0.149675 -1.144687 3 1 0 0.732337 0.455725 -1.155369 4 1 0 -0.244564 1.312785 1.068650 5 1 0 -0.911360 -0.585317 1.323655 6 1 0 1.080229 -0.203444 1.310323 7 7 0 0.014999 -0.103833 -0.733663 8 5 0 -0.019151 0.132582 0.936817 --------------------------------------------------------------------- Rotational constants (GHZ): 74.2466242 17.2664361 17.2664318 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4710655298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 205 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= 205 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=2525147. SCF Done: E(RHF) = -82.6249731421 A.U. after 10 cycles Convg = 0.9090D-08 -V/T = 2.0012 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=2495980. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.53D-14 3.33D-08 XBig12= 5.48D+00 1.16D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.53D-14 3.33D-08 XBig12= 1.40D-01 1.50D-01. 3 vectors produced by pass 2 Test12= 1.53D-14 3.33D-08 XBig12= 4.87D-03 2.83D-02. 3 vectors produced by pass 3 Test12= 1.53D-14 3.33D-08 XBig12= 2.41D-04 5.74D-03. 3 vectors produced by pass 4 Test12= 1.53D-14 3.33D-08 XBig12= 1.85D-05 1.57D-03. 3 vectors produced by pass 5 Test12= 1.53D-14 3.33D-08 XBig12= 1.99D-07 1.42D-04. 3 vectors produced by pass 6 Test12= 1.53D-14 3.33D-08 XBig12= 2.17D-09 1.43D-05. 3 vectors produced by pass 7 Test12= 1.53D-14 3.33D-08 XBig12= 1.95D-11 1.03D-06. 2 vectors produced by pass 8 Test12= 1.53D-14 3.33D-08 XBig12= 3.31D-13 1.94D-07. Inverted reduced A of dimension 26 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2496148. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 21 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 3.24D-02 8.62D-02. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 8.73D-04 9.50D-03. 21 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 8.74D-06 8.21D-04. 21 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 4.37D-08 5.16D-05. 21 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 1.51D-10 3.06D-06. 21 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 4.85D-13 1.87D-07. 2 vectors produced by pass 6 Test12= 1.70D-15 3.70D-09 XBig12= 1.98D-15 1.11D-08. Inverted reduced A of dimension 128 with in-core refinement. Isotropic polarizability for W= 0.000000 22.69 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -15.64135 -7.52218 -1.24930 -0.72718 -0.72718 Alpha occ. eigenvalues -- -0.70168 -0.50397 -0.40995 -0.40995 Alpha virt. eigenvalues -- 0.17242 0.26185 0.26185 0.33514 0.36172 Alpha virt. eigenvalues -- 0.36172 0.40237 0.64587 0.64587 0.69271 Alpha virt. eigenvalues -- 0.86299 0.86299 0.88457 1.03915 1.08209 Alpha virt. eigenvalues -- 1.08210 1.13516 1.20504 1.20504 1.25038 Alpha virt. eigenvalues -- 1.43671 1.43671 1.69655 1.82048 1.82048 Alpha virt. eigenvalues -- 1.94122 2.05765 2.05765 2.31710 2.38778 Alpha virt. eigenvalues -- 2.52845 2.52845 2.58999 2.59000 2.60679 Alpha virt. eigenvalues -- 2.75618 2.76372 2.76372 3.01551 3.01551 Alpha virt. eigenvalues -- 3.06137 3.27519 3.27519 3.38989 3.58215 Alpha virt. eigenvalues -- 3.58247 3.58247 3.79638 3.79639 3.99968 Alpha virt. eigenvalues -- 4.53295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.372563 -0.018818 -0.018817 0.002585 -0.001743 -0.001743 2 H -0.018818 0.372562 -0.018818 -0.001743 -0.001743 0.002585 3 H -0.018817 -0.018818 0.372562 -0.001743 0.002585 -0.001743 4 H 0.002585 -0.001743 -0.001743 0.813588 -0.024201 -0.024201 5 H -0.001743 -0.001743 0.002585 -0.024201 0.813585 -0.024201 6 H -0.001743 0.002585 -0.001743 -0.024201 -0.024201 0.813585 7 N 0.352093 0.352094 0.352094 -0.029677 -0.029676 -0.029676 8 B -0.012045 -0.012046 -0.012046 0.422468 0.422468 0.422468 7 8 1 H 0.352093 -0.012045 2 H 0.352094 -0.012046 3 H 0.352094 -0.012046 4 H -0.029677 0.422468 5 H -0.029676 0.422468 6 H -0.029676 0.422468 7 N 6.638637 0.108798 8 B 0.108798 3.451797 Mulliken atomic charges: 1 1 H 0.325925 2 H 0.325925 3 H 0.325925 4 H -0.157076 5 H -0.157075 6 H -0.157075 7 N -0.714686 8 B 0.208137 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.263088 8 B -0.263088 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.210764 2 H 0.210765 3 H 0.210765 4 H -0.281030 5 H -0.281029 6 H -0.281029 7 N -0.525711 8 B 0.736505 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 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.106583 8 B -0.106583 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.0924 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1121 Y= -0.7764 Z= -5.4858 Tot= 5.5416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.8738 YY= -15.8831 ZZ= -16.3433 XY= 0.0014 XZ= 0.0096 YZ= -0.0665 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1595 YY= 0.1503 ZZ= -0.3099 XY= 0.0014 XZ= 0.0096 YZ= -0.0665 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4727 YYY= -5.1462 ZZZ= -18.5994 XYY= 1.1614 XXY= 0.3418 XXZ= -8.8237 XZZ= 0.0397 YZZ= -0.2383 YYZ= -8.2073 XYZ= -0.1288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.1310 YYYY= -36.2978 ZZZZ= -107.4050 XXXY= 0.1801 XXXZ= 1.0612 YYYX= -0.0310 YYYZ= -4.8145 ZZZX= 0.7098 ZZZY= -4.9472 XXYY= -12.0675 XXZZ= -23.9274 YYZZ= -24.4210 XXYZ= -2.2203 YYXZ= -0.0402 ZZXY= 0.0958 N-N= 4.047106552975D+01 E-N=-2.729355823516D+02 KE= 8.252899695713D+01 Exact polarizability: 23.474 0.007 23.429 0.047 -0.325 21.181 Approx polarizability: 19.783 0.011 19.711 0.076 -0.523 16.090 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0008 0.0009 0.0011 17.4621 17.5097 38.5386 Low frequencies --- 257.2524 600.6311 677.5378 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 -- 257.2523 600.6311 677.5378 Red. masses -- 1.0078 4.9936 1.0440 Frc consts -- 0.0393 1.0614 0.2824 IR Inten -- 0.0000 34.5509 2.0965 Raman Activ -- 0.0000 2.4209 0.8233 Depolar (P) -- 0.7495 0.2768 0.7500 Depolar (U) -- 0.8568 0.4336 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 -0.08 0.00 -0.01 0.05 0.37 -0.21 -0.04 -0.03 2 1 0.15 0.42 -0.06 -0.01 0.05 0.37 -0.19 0.03 0.52 3 1 0.29 -0.34 0.05 0.00 0.06 0.37 -0.18 -0.08 -0.49 4 1 -0.35 -0.07 0.00 0.01 -0.07 -0.27 -0.14 -0.03 -0.02 5 1 0.24 -0.27 0.04 0.03 -0.02 -0.27 -0.11 -0.05 -0.38 6 1 0.12 0.34 -0.05 -0.02 -0.03 -0.27 -0.12 0.03 0.40 7 7 0.00 0.00 0.00 -0.01 0.05 0.35 0.05 0.01 0.00 8 5 0.00 0.00 0.00 0.01 -0.07 -0.48 0.03 0.00 0.00 4 5 6 A A A Frequencies -- 677.5465 1128.6948 1128.6985 Red. masses -- 1.0440 1.2997 1.2997 Frc consts -- 0.2824 0.9756 0.9756 IR Inten -- 2.0964 51.8111 51.8121 Raman Activ -- 0.8233 14.9580 14.9578 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.09 0.61 0.11 0.02 0.01 0.00 0.00 -0.45 2 1 0.02 -0.24 -0.24 0.08 -0.02 -0.39 0.00 0.13 0.20 3 1 0.05 -0.24 -0.29 0.07 0.05 0.38 -0.04 0.13 0.21 4 1 0.00 -0.04 0.47 -0.10 -0.02 -0.01 -0.01 0.04 0.65 5 1 0.04 -0.16 -0.23 -0.06 -0.06 -0.56 0.05 -0.13 -0.32 6 1 0.01 -0.16 -0.19 -0.07 0.05 0.57 0.00 -0.14 -0.30 7 7 -0.01 0.05 -0.01 -0.10 -0.02 0.00 0.02 -0.10 0.01 8 5 0.00 0.03 0.00 0.12 0.02 0.00 -0.02 0.12 -0.02 7 8 9 A A A Frequencies -- 1281.1828 1292.6528 1292.6556 Red. masses -- 1.1393 1.0760 1.0760 Frc consts -- 1.1018 1.0593 1.0593 IR Inten -- 175.5758 15.0330 15.0338 Raman Activ -- 6.1535 15.7341 15.7339 Depolar (P) -- 0.7460 0.7500 0.7500 Depolar (U) -- 0.8545 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.03 0.00 0.00 0.01 -0.02 0.00 0.00 2 1 0.00 -0.01 -0.03 0.00 -0.02 0.00 -0.01 -0.01 0.01 3 1 0.00 -0.01 -0.03 0.01 -0.01 0.00 -0.01 0.00 -0.01 4 1 0.02 -0.09 0.57 0.03 -0.09 0.25 0.75 0.15 -0.01 5 1 0.11 0.18 0.53 -0.48 0.44 -0.19 0.18 -0.39 -0.14 6 1 -0.17 0.13 0.53 0.28 0.59 -0.19 0.02 0.42 0.15 7 7 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 -0.02 -0.11 0.01 -0.08 0.01 -0.08 -0.01 0.00 10 11 12 A A A Frequencies -- 1443.6979 1802.8704 1802.8717 Red. masses -- 1.1872 1.0568 1.0568 Frc consts -- 1.4579 2.0238 2.0239 IR Inten -- 181.2259 34.9045 34.9056 Raman Activ -- 2.3223 6.8263 6.8263 Depolar (P) -- 0.2176 0.7500 0.7500 Depolar (U) -- 0.3575 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 -0.13 0.56 -0.01 -0.11 0.30 0.74 0.14 0.01 2 1 -0.21 0.14 0.51 0.29 0.55 -0.22 0.01 0.45 0.17 3 1 0.15 0.21 0.51 -0.48 0.43 -0.20 0.13 -0.38 -0.19 4 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 7 7 0.00 -0.02 -0.12 0.01 -0.06 0.01 -0.06 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 2540.3016 2584.6546 2584.6735 Red. masses -- 1.0200 1.1179 1.1179 Frc consts -- 3.8781 4.4002 4.4003 IR Inten -- 87.9323 316.4384 316.4358 Raman Activ -- 126.5672 49.9922 49.9915 Depolar (P) -- 0.0344 0.7500 0.7500 Depolar (U) -- 0.0665 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 4 1 -0.11 0.56 0.06 -0.15 0.79 0.10 -0.01 -0.03 0.00 5 1 -0.43 -0.34 0.18 0.33 0.25 -0.14 0.50 0.41 -0.23 6 1 0.52 -0.16 0.18 -0.35 0.09 -0.12 0.65 -0.21 0.23 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.03 0.02 -0.10 0.01 -0.10 -0.02 0.00 16 17 18 A A A Frequencies -- 3694.8868 3823.3872 3823.4054 Red. masses -- 1.0279 1.0934 1.0934 Frc consts -- 8.2679 9.4176 9.4177 IR Inten -- 11.9607 43.6860 43.6865 Raman Activ -- 79.6614 44.0993 44.0983 Depolar (P) -- 0.0104 0.7500 0.7500 Depolar (U) -- 0.0206 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.56 0.10 -0.15 0.78 0.17 -0.01 -0.02 0.00 2 1 0.51 -0.15 0.22 -0.35 0.09 -0.16 0.63 -0.19 0.29 3 1 -0.42 -0.33 0.22 0.31 0.23 -0.17 0.49 0.39 -0.29 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.01 -0.04 0.01 -0.08 0.01 -0.08 -0.01 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.30738 104.52309 104.52311 X -0.02024 0.00000 0.99980 Y 0.14010 0.99013 0.00284 Z 0.98993 -0.14013 0.02004 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.56327 0.82866 0.82866 Rotational constants (GHZ): 74.24662 17.26644 17.26643 Zero-point vibrational energy 194019.9 (Joules/Mol) 46.37188 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.13 864.17 974.82 974.84 1623.94 (Kelvin) 1623.94 1843.33 1859.84 1859.84 2077.16 2593.93 2593.93 3654.92 3718.74 3718.76 5316.11 5500.99 5501.02 Zero-point correction= 0.073898 (Hartree/Particle) Thermal correction to Energy= 0.077700 Thermal correction to Enthalpy= 0.078644 Thermal correction to Gibbs Free Energy= 0.050392 Sum of electronic and zero-point Energies= -82.551075 Sum of electronic and thermal Energies= -82.547274 Sum of electronic and thermal Enthalpies= -82.546329 Sum of electronic and thermal Free Energies= -82.574581 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 48.757 11.607 59.460 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.213 Vibrational 46.980 5.645 3.015 Vibration 1 0.667 1.751 1.680 Vibration 2 0.959 1.030 0.449 Q Log10(Q) Ln(Q) Total Bot 0.662520D-23 -23.178801 -53.371161 Total V=0 0.648607D+11 10.811982 24.895508 Vib (Bot) 0.166928D-33 -33.777472 -77.775503 Vib (Bot) 1 0.756040D+00 -0.121455 -0.279661 Vib (Bot) 2 0.248443D+00 -0.604772 -1.392540 Vib (V=0) 0.163422D+01 0.213311 0.491166 Vib (V=0) 1 0.140642D+01 0.148115 0.341047 Vib (V=0) 2 0.105832D+01 0.024618 0.056685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.583348D+04 3.765928 8.671369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000060940 0.000097883 0.000004505 2 1 0.000059681 -0.000044202 -0.000085212 3 1 0.000059678 -0.000052040 0.000080855 4 1 -0.000056725 -0.000129172 -0.000005973 5 1 -0.000056414 0.000068929 -0.000107776 6 1 -0.000056330 0.000058520 0.000113557 7 7 -0.000082915 -0.000001350 -0.000000121 8 5 0.000072085 0.000001431 0.000000164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129172 RMS 0.000067687 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 --- 0.00252 0.01968 0.01968 0.04336 0.06537 Eigenvalues --- 0.06538 0.10017 0.10017 0.13845 0.16124 Eigenvalues --- 0.16124 0.21882 0.30972 0.53607 0.53607 Eigenvalues --- 0.69886 1.08551 1.08551 Angle between quadratic step and forces= 49.91 degrees. Linear search not attempted -- first point. TrRot= 0.000009 0.000001 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 -2.06873 0.00006 0.00000 0.00068 0.00068 -2.06804 Y1 -1.77130 0.00010 0.00000 0.00010 0.00010 -1.77120 Z1 -0.08234 0.00000 0.00000 0.00000 0.00000 -0.08234 X2 -2.06870 0.00006 0.00000 0.00065 0.00066 -2.06804 Y2 0.81435 -0.00004 0.00000 -0.00005 -0.00005 0.81430 Z2 1.57516 -0.00009 0.00000 -0.00009 -0.00009 1.57507 X3 -2.06870 0.00006 0.00000 0.00065 0.00066 -2.06804 Y3 0.95697 -0.00005 0.00000 -0.00006 -0.00006 0.95691 Z3 -1.49282 0.00008 0.00000 0.00008 0.00008 -1.49274 X4 2.35604 -0.00006 0.00000 -0.00066 -0.00065 2.35538 Y4 2.21014 -0.00013 0.00000 -0.00048 -0.00048 2.20966 Z4 0.10274 -0.00001 0.00000 -0.00002 -0.00002 0.10272 X5 2.35605 -0.00006 0.00000 -0.00068 -0.00067 2.35538 Y5 -1.19404 0.00007 0.00000 0.00025 0.00025 -1.19379 Z5 1.86266 -0.00011 0.00000 -0.00040 -0.00040 1.86226 X6 2.35604 -0.00006 0.00000 -0.00067 -0.00067 2.35538 Y6 -1.01609 0.00006 0.00000 0.00021 0.00021 -1.01587 Z6 -1.96540 0.00011 0.00000 0.00042 0.00042 -1.96498 X7 -1.40053 -0.00008 0.00000 0.00027 0.00028 -1.40025 Y7 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 1.78833 0.00007 0.00000 -0.00030 -0.00029 1.78804 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-2.003586D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-265|Freq|RHF|6-31G(d,p)|B1H6N1|AJG110|20-Feb-2013|0||# f req hf/6-31g(d,p) geom=connectivity||BH3NH3_frequency||0,1|H,-1.094724 ,-0.937332,-0.043573|H,-1.094709,0.430934,0.83354|H,-1.094708,0.506405 ,-0.789967|H,1.246761,1.169555,0.054368|H,1.246766,-0.63186,0.985679|H ,1.246765,-0.537691,-1.040047|N,-0.741126,-0.000001,0.|B,0.946346,-0.0 00002,0.||Version=EM64W-G09RevC.01|State=1-A|HF=-82.6249731|RMSD=9.090 e-009|RMSF=6.769e-005|ZeroPoint=0.0738983|Thermal=0.0776996|Dipole=-2. 1802453,0.0000001,-0.0000002|DipoleDeriv=0.2161278,-0.0492328,-0.00228 86,-0.024593,0.1973012,-0.0010046,-0.0011432,-0.0010045,0.218863,0.216 1318,0.0226326,0.0437795,0.0113054,0.2143404,-0.0088347,0.0218692,-0.0 088341,0.2018215,0.2161321,0.0265964,-0.0414909,0.0132854,0.2126006,0. 009839,-0.020726,0.0098384,0.2035613,-0.2342286,0.0150876,0.0007013,-0 .0983015,-0.4632859,-0.014801,-0.0045697,-0.014801,-0.1455766,-0.23422 74,-0.0081504,0.0127146,0.0531082,-0.2378203,0.1449711,-0.0828471,0.14 49714,-0.3710379,-0.2342274,-0.0069358,-0.0134162,0.0451931,-0.2121842 ,-0.13017,0.0874166,-0.1301703,-0.3966741,-0.9956172,0.0000025,0.,0.00 0002,-0.2907554,0.0000003,0.,0.0000003,-0.2907593,1.0499088,0.,0.00000 03,0.0000003,0.5798035,-0.0000001,0.0000002,-0.0000001,0.579802|Polar= 21.1336292,0.0000361,23.4747637,0.0000045,-0.0000005,23.4746884|PolarD eriv=-1.7142691,-2.3231692,-1.7429418,-0.107995,-0.063425,-0.3815099,- 1.5789614,-2.4798794,-5.5825201,-0.0688313,-0.205699,-0.1802985,-0.073 3994,-0.068831,-0.1679597,-1.0024047,-0.9921433,-0.0999324,-1.7141448, 1.0680206,-0.6669407,2.0658523,-0.5577913,-1.4574712,0.7258672,-1.3121 446,1.3192096,-0.6053347,1.522295,1.3302335,1.4040396,-0.6053271,0.800 3567,-2.1700502,1.7034672,4.3243443,-1.714136,1.2550663,-0.7767924,-1. 9578574,0.6212119,-1.3476177,0.8529897,-1.431357,1.6998987,0.6741603,- 1.6761672,1.4135499,-1.3306388,0.6741524,-0.9919679,-2.0508322,1.85215 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BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 20 17:44:16 2013.