Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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. 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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 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 28-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jq411\Desktop\COMPLAB\BH3NH3_freq_631G_DP_v2.chk ----------------------------------------- # freq b3lyp/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=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=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 opt 631g dp ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 0. 1.17101 1.24168 H -1.01413 -0.58551 1.24168 H 1.01413 -0.58551 1.24168 H 0. -0.95077 -1.09674 H -0.82339 0.47539 -1.09674 H 0.82339 0.47539 -1.09674 B 0. 0. 0.93681 N 0. 0. -0.73126 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 0.000000 1.171013 1.241677 2 1 0 -1.014127 -0.585506 1.241677 3 1 0 1.014127 -0.585506 1.241677 4 1 0 0.000000 -0.950770 -1.096741 5 1 0 -0.823391 0.475385 -1.096741 6 1 0 0.823391 0.475385 -1.096741 7 5 0 0.000000 0.000000 0.936805 8 7 0 0.000000 0.000000 -0.731262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028254 0.000000 3 H 2.028254 2.028254 0.000000 4 H 3.157557 2.574893 2.574893 0.000000 5 H 2.574893 2.574893 3.157557 1.646782 0.000000 6 H 2.574893 3.157557 2.574893 1.646782 1.646782 7 B 1.210049 1.210049 1.210049 2.244833 2.244833 8 N 2.294289 2.294289 2.294289 1.018597 1.018597 6 7 8 6 H 0.000000 7 B 2.244833 0.000000 8 N 1.018597 1.668067 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 -1.171013 -1.241677 2 1 0 -1.014127 0.585506 -1.241677 3 1 0 1.014127 0.585506 -1.241677 4 1 0 0.000000 0.950770 1.096741 5 1 0 -0.823391 -0.475385 1.096741 6 1 0 0.823391 -0.475385 1.096741 7 5 0 0.000000 0.000000 -0.936805 8 7 0 0.000000 0.000000 0.731262 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4656836 17.4997380 17.4997380 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted basis functions of A' symmetry. There are 20 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 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 40.4352103173 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 40 20 NBsUse= 60 1.00D-06 NBFU= 40 20 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. 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=2651344. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246901313 A.U. after 11 cycles Convg = 0.5599D-08 -V/T = 2.0104 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 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=2498021. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.88D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.28D-08. Inverted reduced A of dimension 84 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50376 -0.34681 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18567 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47856 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78871 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18497 1.44149 1.54904 1.54904 Alpha virt. eigenvalues -- 1.66071 1.76066 1.76066 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18091 2.27033 2.27033 2.29437 Alpha virt. eigenvalues -- 2.44312 2.44312 2.44791 2.69149 2.69149 Alpha virt. eigenvalues -- 2.72441 2.90645 2.90645 3.04018 3.16342 Alpha virt. eigenvalues -- 3.21874 3.21874 3.40168 3.40168 3.63708 Alpha virt. eigenvalues -- 4.11337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766744 -0.020038 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020038 0.766744 -0.020038 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020038 0.766744 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418962 -0.021356 -0.021356 5 H -0.001439 -0.001439 0.003400 -0.021356 0.418962 -0.021356 6 H -0.001439 0.003400 -0.001439 -0.021356 -0.021356 0.418962 7 B 0.417338 0.417338 0.417338 -0.017536 -0.017536 -0.017536 8 N -0.027551 -0.027551 -0.027551 0.338486 0.338486 0.338486 7 8 1 H 0.417338 -0.027551 2 H 0.417338 -0.027551 3 H 0.417338 -0.027551 4 H -0.017536 0.338486 5 H -0.017536 0.338486 6 H -0.017536 0.338486 7 B 3.582035 0.182852 8 N 0.182852 6.475939 Mulliken atomic charges: 1 1 H -0.116979 2 H -0.116979 3 H -0.116979 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035705 8 N -0.591598 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315231 8 N 0.315231 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.235408 2 H -0.235406 3 H -0.235406 4 H 0.180589 5 H 0.180594 6 H 0.180594 7 B 0.527801 8 N -0.363369 Sum of APT charges= -0.00001 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 B -0.178419 8 N 0.178407 Sum of APT charges= -0.00001 Electronic spatial extent (au): = 117.9514 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5648 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3558 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5920 ZZZ= 18.3922 XYY= 0.0000 XXY= -1.5920 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2969 YYYY= -34.2969 ZZZZ= -106.7199 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7842 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4323 XXZZ= -23.5231 YYZZ= -23.5231 XXYZ= -0.7842 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043521031733D+01 E-N=-2.729570185143D+02 KE= 8.236641719041D+01 Symmetry A' KE= 7.822413046747D+01 Symmetry A" KE= 4.142286722944D+00 Exact polarizability: 24.111 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.245 0.000 31.245 0.000 0.000 26.341 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0614 -0.0462 -0.0066 21.4199 21.4259 40.8153 Low frequencies --- 266.0487 632.3810 640.1253 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 266.0347 632.3810 640.1251 Red. masses -- 1.0078 4.9957 1.0452 Frc consts -- 0.0420 1.1771 0.2523 IR Inten -- 0.0000 13.9942 3.5375 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.00 0.00 0.03 0.29 0.00 -0.11 0.46 2 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.02 -0.14 -0.23 3 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 0.02 -0.14 -0.23 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 0.00 -0.17 0.59 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 0.02 -0.20 -0.29 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.02 -0.20 -0.29 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 0.05 0.00 4 5 6 E E E Frequencies -- 640.1256 1069.5087 1069.5102 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5351 40.5359 40.5382 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.00 0.00 0.00 -0.04 0.63 0.17 0.00 0.00 2 1 0.12 0.02 -0.40 -0.06 -0.14 -0.31 0.07 0.06 -0.54 3 1 0.12 -0.02 0.40 0.06 -0.14 -0.31 0.07 -0.06 0.54 4 1 0.21 0.00 0.00 0.00 0.07 -0.45 -0.13 0.00 0.00 5 1 0.18 -0.02 0.51 -0.03 0.11 0.22 -0.08 0.03 -0.39 6 1 0.18 0.02 -0.51 0.03 0.11 0.22 -0.08 -0.03 0.39 7 5 -0.03 0.00 0.00 0.00 0.14 0.00 -0.14 0.00 0.00 8 7 -0.05 0.00 0.00 0.00 -0.11 0.00 0.11 0.00 0.00 7 8 9 A1 E E Frequencies -- 1196.7497 1203.6073 1203.6075 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9665 0.9055 0.9055 IR Inten -- 109.0019 3.4976 3.4983 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.17 0.55 0.75 0.00 0.00 0.00 -0.13 0.28 2 1 -0.15 0.09 0.55 0.09 0.38 0.24 0.38 0.53 -0.14 3 1 0.15 0.09 0.55 0.09 -0.38 -0.24 -0.38 0.53 -0.14 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1330.0250 1676.6142 1676.6147 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2291 1.7481 1.7481 IR Inten -- 113.6509 27.5384 27.5386 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 4 1 0.00 -0.21 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 5 1 0.18 0.11 0.53 0.08 -0.39 -0.25 -0.39 0.52 -0.14 6 1 -0.18 0.11 0.53 0.08 0.39 0.25 0.39 0.52 -0.14 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2470.3338 2530.3650 2530.3654 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2161 4.2161 IR Inten -- 67.2551 231.3478 231.3231 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.15 -0.01 0.00 0.00 0.00 0.78 0.22 2 1 0.48 -0.28 0.15 0.58 -0.35 0.19 -0.35 0.18 -0.11 3 1 -0.48 -0.28 0.15 0.58 0.35 -0.19 0.35 0.18 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 7 5 0.00 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3462.5945 3579.4995 3579.4998 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2548 8.2443 8.2443 IR Inten -- 2.5098 27.9307 27.9308 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.00 0.00 5 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 0.57 -0.34 0.25 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56577 103.12961 103.12961 X 0.00000 0.84575 -0.53358 Y 0.00000 0.53358 0.84575 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52579 0.83985 0.83985 Rotational constants (GHZ): 73.46568 17.49974 17.49974 Zero-point vibrational energy 183971.1 (Joules/Mol) 43.97014 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.76 909.85 921.00 921.00 1538.78 (Kelvin) 1538.78 1721.85 1731.72 1731.72 1913.61 2412.27 2412.27 3554.25 3640.63 3640.63 4981.89 5150.09 5150.10 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125903D-21 -21.899965 -50.426533 Total V=0 0.213961D+11 10.330334 23.786473 Vib (Bot) 0.959440D-32 -32.017982 -73.724128 Vib (Bot) 1 0.727912D+00 -0.137921 -0.317575 Vib (V=0) 0.163049D+01 0.212317 0.488878 Vib (V=0) 1 0.138309D+01 0.140852 0.324323 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192874D+04 3.285274 7.564622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000118535 -0.000038526 2 1 0.000102655 0.000059268 -0.000038526 3 1 -0.000102655 0.000059268 -0.000038526 4 1 0.000000000 0.000100197 0.000051668 5 1 0.000086773 -0.000050098 0.000051668 6 1 -0.000086773 -0.000050098 0.000051668 7 5 0.000000000 0.000000000 0.000033062 8 7 0.000000000 0.000000000 -0.000072488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000118535 RMS 0.000061603 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 --- 0.00270 0.01764 0.01764 0.04248 0.05834 Eigenvalues --- 0.05834 0.08909 0.08909 0.12364 0.14028 Eigenvalues --- 0.14028 0.19822 0.30433 0.50810 0.50810 Eigenvalues --- 0.61182 0.94705 0.94705 Angle between quadratic step and forces= 44.15 degrees. ClnCor: largest displacement from symmetrization is 2.14D-08 for atom 2. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 2. TrRot= 0.000000 0.000000 -0.000010 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 2.21289 -0.00012 0.00000 -0.00052 -0.00052 2.21238 Z1 2.34643 -0.00004 0.00000 -0.00044 -0.00045 2.34598 X2 -1.91642 0.00010 0.00000 0.00045 0.00045 -1.91597 Y2 -1.10645 0.00006 0.00000 0.00026 0.00026 -1.10619 Z2 2.34643 -0.00004 0.00000 -0.00044 -0.00045 2.34598 X3 1.91642 -0.00010 0.00000 -0.00045 -0.00045 1.91597 Y3 -1.10645 0.00006 0.00000 0.00026 0.00026 -1.10619 Z3 2.34643 -0.00004 0.00000 -0.00044 -0.00045 2.34598 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79670 0.00010 0.00000 0.00016 0.00016 -1.79654 Z4 -2.07254 0.00005 0.00000 0.00051 0.00050 -2.07204 X5 -1.55598 0.00009 0.00000 0.00014 0.00014 -1.55585 Y5 0.89835 -0.00005 0.00000 -0.00008 -0.00008 0.89827 Z5 -2.07254 0.00005 0.00000 0.00051 0.00050 -2.07204 X6 1.55598 -0.00009 0.00000 -0.00014 -0.00014 1.55585 Y6 0.89835 -0.00005 0.00000 -0.00008 -0.00008 0.89827 Z6 -2.07254 0.00005 0.00000 0.00051 0.00050 -2.07204 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.77031 0.00003 0.00000 -0.00034 -0.00035 1.76996 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.38188 -0.00007 0.00000 0.00020 0.00019 -1.38169 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-1.682122D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-146|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JQ411|28-Nov-2012|0||# freq b3lyp/6-31g(d,p) geom=connectivity||bh3nh3 opt 631g dp||0,1|H,0. 0000000001,1.17101282,1.24167728|H,-1.0141268503,-0.5855064099,1.24167 728|H,1.0141268502,-0.5855064101,1.24167728|H,-0.0000000001,-0.9507702 4,-1.09674144|H,-0.8233911809,0.4753851201,-1.09674144|H,0.8233911811, 0.4753851199,-1.09674144|B,0.,0.,0.93680512|N,0.,0.,-0.73126188||Versi on=EM64W-G09RevC.01|State=1-A1|HF=-83.2246901|RMSD=5.599e-009|RMSF=6.1 60e-005|ZeroPoint=0.0700709|Thermal=0.0739102|Dipole=0.,0.,-2.1893781| DipoleDeriv=-0.1045908,0.,0.,0.,-0.405143,-0.088063,0.,0.013854,-0.196 4893,-0.3300199,-0.1301334,0.0762411,-0.1301459,-0.1797264,0.0440186,- 0.0120106,-0.0069338,-0.196472,-0.3300199,0.1301334,-0.0762411,0.13014 59,-0.1797264,0.0440186,0.0120106,-0.0069338,-0.196472,0.2037979,0.,0. ,0.,0.1719169,-0.0372279,0.,-0.0605508,0.1660519,0.1798872,0.0138036,- 0.0322383,0.0138032,0.1958285,0.0186115,-0.0524288,0.0302703,0.1660648 ,0.1798872,-0.0138036,0.0322383,-0.0138032,0.1958285,0.0186115,0.05242 88,0.0302703,0.1660648,0.399715,0.,0.,0.,0.3996791,0.000049,0.,0.00006 84,0.7840089,-0.1986268,0.,0.,0.,-0.1986639,0.0000123,0.,-0.0000203,-0 .6928176|Polar=24.1107619,0.,24.1100534,0.,0.0004385,22.9527393|PG=C03 V [C3(B1N1),3SGV(H2)]|NImag=0||0.03140554,0.,0.20892658,0.,0.04800731, 0.05021683,0.00204529,-0.00091781,-0.00052879,0.16454632,-0.01632523,- 0.00790998,0.00552814,0.07686886,0.07578580,-0.00505191,-0.00230613,0. 00436668,-0.04157555,-0.02400366,0.05021683,0.00204529,0.00091781,0.00 052879,-0.01288762,0.00770371,-0.00452312,0.16454632,0.01632523,-0.007 90998,0.00552814,-0.00770371,0.00702292,-0.00322202,-0.07686886,0.0757 8580,0.00505191,-0.00230613,0.00436668,0.00452312,-0.00322202,0.004366 68,0.04157555,-0.02400366,0.05021683,0.00081813,0.,0.,-0.00062048,-0.0 0008924,0.00000219,-0.00062048,0.00008924,-0.00000219,0.05922673,0.,0. 00165455,0.00002830,0.00007816,-0.00000840,0.00066065,-0.00007816,-0.0 0000840,0.00066065,0.,0.40264409,0.,0.00131791,-0.00667831,0.00042336, 0.00106299,0.00191985,-0.00042336,0.00106299,0.00191985,0.,0.12829308, 0.08774238,-0.00015662,-0.00034597,0.00057104,-0.00016622,-0.00018410, 0.00057323,0.00144545,-0.00036218,0.00002451,0.00221407,-0.00282069,0. 00036091,0.31678975,-0.00017856,-0.00047226,-0.00033222,-0.00035151,-0 .00046266,-0.00032843,-0.00036218,0.00102723,-0.00001415,0.03194690,-0 .01460195,0.01583221,-0.14870408,0.14508107,0.00070890,-0.00089813,0.0 0191985,0.00113225,-0.00016486,0.00191985,0.00114135,-0.00065896,-0.00 667831,0.01389155,-0.00760355,0.00305885,0.11110507,-0.06414654,0.0877 4238,-0.00015662,0.00034597,-0.00057104,0.00144545,0.00036218,-0.00002 451,-0.00016622,0.00018410,-0.00057323,0.00221407,0.00282069,-0.000360 91,-0.02300997,-0.01738379,0.01353065,0.31678975,0.00017856,-0.0004722 6,-0.00033222,0.00036218,0.00102723,-0.00001415,0.00035151,-0.00046266 ,-0.00032843,-0.03194690,-0.01460195,0.01583221,0.01738379,0.01062209, -0.00822866,0.14870408,0.14508107,-0.00070890,-0.00089813,0.00191985,- 0.00114135,-0.00065896,-0.00667831,-0.00113225,-0.00016486,0.00191985, -0.01389155,-0.00760355,0.00305885,-0.01353065,-0.00822866,0.00305885, -0.11110507,-0.06414654,0.08774238,-0.03642404,0.,0.,-0.15474691,-0.06 831401,0.02854416,-0.15474691,0.06831401,-0.02854416,0.00072578,0.,0., 0.00166047,-0.00053967,-0.02013392,0.00166047,0.00053967,0.02013392,0. 39524059,0.,-0.19418816,-0.03296052,-0.06831407,-0.07586509,0.01647984 ,0.06831407,-0.07586509,0.01647984,0.,0.00197168,-0.02324881,-0.000539 63,0.00103732,0.01162442,0.00053963,0.00103732,0.01162442,0.,0.3952405 9,0.,-0.04135077,-0.04197667,0.03581260,0.02067617,-0.04197588,-0.0358 1260,0.02067617,-0.04197588,0.,-0.00269733,-0.00485292,-0.00233591,0.0 0134870,-0.00485258,0.00233591,0.00134870,-0.00485258,0.,-0.00000052,0 .19709088,0.00042285,0.,0.,0.00038490,-0.00002224,0.02205514,0.0003849 0,0.00002224,-0.02205514,-0.06395743,0.,0.,-0.29877736,0.13557343,-0.1 2137553,-0.29877736,-0.13557343,0.12137553,-0.05337039,0.,0.,0.7136900 2,0.,0.00037168,-0.02546677,-0.00002262,0.00041007,0.01273376,0.000022 62,0.00041007,0.01273376,0.,-0.37705001,-0.14015286,0.13557312,-0.1422 3085,0.07007614,-0.13557312,-0.14223085,0.07007614,0.,-0.05336864,-0.0 0000275,0.,0.71368906,0.,-0.00156485,-0.01413466,0.00135412,0.00078151 ,-0.01413515,-0.00135412,0.00078151,-0.01413515,0.,-0.11173865,-0.0861 6881,-0.09676826,0.05586909,-0.08616874,0.09676826,0.05586909,-0.08616 874,0.,0.00000215,-0.05660665,0.,0.00000243,0.35751874||0.,0.00011854, 0.00003853,-0.00010265,-0.00005927,0.00003853,0.00010265,-0.00005927,0 .00003853,0.,-0.00010020,-0.00005167,-0.00008677,0.00005010,-0.0000516 7,0.00008677,0.00005010,-0.00005167,0.,0.,-0.00003306,0.,0.,0.00007249 |||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 28 19:12:55 2012.