Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3676. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 04-Mar-2015 ****************************************** %chk=H:\desktop\3rdyearlab\BH3NH3\WFONG_BH3NH3_freq.chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ----------------------------------------------------------------- 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=-5,75=-5,140=1/1,2,3; 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 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00123 H -1.09679 -0.47644 -0.82277 H -1.0968 -0.47432 0.82399 H 1.24175 -1.17099 0.00152 H 1.24175 0.58418 -1.01486 H 1.24175 0.5868 1.01334 B 0.9368 0. 0. N -0.73127 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 -1.096802 0.950757 -0.001226 2 1 0 -1.096793 -0.476443 -0.822768 3 1 0 -1.096795 -0.474319 0.823994 4 1 0 1.241745 -1.170986 0.001517 5 1 0 1.241752 0.584177 -1.014860 6 1 0 1.241753 0.586804 1.013343 7 5 0 0.936801 0.000001 0.000000 8 7 0 -0.731267 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574996 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028205 2.028205 7 B 2.244879 2.244872 2.244874 1.210043 1.210040 8 N 1.018604 1.018605 1.018605 2.294339 2.294342 6 7 8 6 H 0.000000 7 B 1.210040 0.000000 8 N 2.294343 1.668068 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 0.030484 -0.911566 -1.129173 2 1 0 -0.840150 0.485348 -1.079577 3 1 0 0.805691 0.540478 -1.079652 4 1 0 -0.037670 1.126506 1.281681 5 1 0 -0.992449 -0.661872 1.220705 6 1 0 1.034619 -0.593984 1.220615 7 5 0 0.001132 -0.032530 0.936236 8 7 0 -0.000883 0.025392 -0.730825 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684610 17.4992517 17.4992497 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349516977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589507. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888876 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.23D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.63D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.86D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 8 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 7 8 1 H -0.017535 0.338484 2 H -0.017535 0.338484 3 H -0.017535 0.338484 4 H 0.417342 -0.027546 5 H 0.417343 -0.027546 6 H 0.417343 -0.027546 7 B 3.582089 0.182848 8 N 0.182848 6.475922 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116958 5 H -0.116957 6 H -0.116957 7 B 0.035638 8 N -0.591584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315234 8 N 0.315234 APT charges: 1 1 H 0.180591 2 H 0.180592 3 H 0.180591 4 H -0.235387 5 H -0.235389 6 H -0.235384 7 B 0.527719 8 N -0.363333 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178441 8 N 0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0067 Y= 0.1932 Z= -5.5618 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5757 ZZ= -16.1076 XY= 0.0000 XZ= -0.0006 YZ= 0.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1771 ZZ= -0.3548 XY= 0.0000 XZ= -0.0006 YZ= 0.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1889 YYY= -0.7365 ZZZ= -18.3897 XYY= 0.1497 XXY= 1.8644 XXZ= -8.0486 XZZ= -0.0026 YZZ= 0.0739 YYZ= -8.1518 XYZ= 0.0034 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2960 YYYY= -34.4920 ZZZZ= -106.6355 XXXY= -0.0040 XXXZ= 0.0347 YYYX= 0.0106 YYYZ= 2.0344 ZZZX= -0.0437 ZZZY= 1.2575 XXYY= -11.3927 XXZZ= -23.5632 YYZZ= -23.4690 XXYZ= -0.3589 YYXZ= -0.0930 ZZXY= -0.0031 N-N= 4.043495169765D+01 E-N=-2.729564729451D+02 KE= 8.236638362220D+01 Exact polarizability: 24.110 0.000 24.109 -0.001 0.040 22.955 Approx polarizability: 31.244 0.000 31.238 -0.006 0.170 26.348 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 --- 0.0007 0.0010 0.0012 16.2538 17.3198 37.3015 Low frequencies --- 265.8826 632.1960 639.2658 Diagonal vibrational polarizability: 2.5466890 2.5499075 5.0232851 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 -- 265.8825 632.1960 639.2658 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0420 1.1778 0.2517 IR Inten -- 0.0000 14.0363 3.5507 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.02 0.00 0.00 0.02 -0.36 -0.02 -0.19 0.57 2 1 -0.21 -0.40 -0.01 0.00 0.01 -0.36 -0.03 -0.20 -0.23 3 1 -0.24 0.38 0.01 0.00 0.01 -0.36 0.00 -0.19 -0.36 4 1 0.36 0.01 0.00 0.00 0.02 0.29 -0.02 -0.12 0.45 5 1 -0.19 0.31 0.01 -0.03 -0.03 0.29 0.01 -0.13 -0.28 6 1 -0.17 -0.32 -0.01 0.03 -0.02 0.29 -0.03 -0.14 -0.18 7 5 0.00 0.00 0.00 0.00 -0.02 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 639.3713 1069.3160 1069.3572 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8990 0.8991 IR Inten -- 3.5481 40.5022 40.5041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.21 0.02 -0.07 0.00 0.08 -0.44 0.13 0.00 0.03 2 1 -0.18 -0.02 0.54 0.03 0.11 0.20 0.08 0.04 -0.40 3 1 -0.19 0.05 -0.46 -0.02 0.10 0.25 0.09 -0.04 0.37 4 1 -0.15 0.01 -0.06 -0.01 -0.06 0.63 -0.17 0.00 -0.04 5 1 -0.12 0.05 -0.36 0.06 -0.12 -0.35 -0.08 0.08 -0.52 6 1 -0.12 -0.02 0.42 -0.06 -0.13 -0.29 -0.07 -0.07 0.56 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 A A A Frequencies -- 1196.4393 1203.7667 1203.7821 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9658 0.9058 0.9058 IR Inten -- 109.0523 3.5009 3.4985 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 -0.01 2 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 0.02 4 1 0.01 -0.19 0.54 -0.47 -0.13 0.21 0.59 -0.07 0.17 5 1 0.15 0.07 0.55 -0.37 0.64 0.07 -0.18 0.04 -0.28 6 1 -0.15 0.06 0.55 0.24 0.19 -0.26 0.29 0.64 0.12 7 5 0.00 0.00 -0.11 0.05 -0.05 0.00 -0.05 -0.05 0.00 8 7 0.00 0.00 -0.02 0.01 -0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1329.3009 1676.2179 1676.2428 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2276 1.7474 1.7474 IR Inten -- 113.5295 27.5527 27.5526 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.23 0.53 0.59 -0.08 0.17 -0.46 -0.14 0.22 2 1 -0.19 0.08 0.54 0.28 0.64 0.13 0.25 0.19 -0.26 3 1 0.18 0.09 0.54 -0.18 0.03 -0.28 -0.37 0.64 0.06 4 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 6 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.01 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 -0.05 -0.04 0.00 0.04 -0.05 0.00 13 14 15 A A A Frequencies -- 2470.3511 2530.2833 2530.2996 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2091 231.3266 231.3333 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 -0.01 0.00 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 0.00 0.00 -0.01 0.00 0.00 4 1 -0.02 0.55 0.17 -0.02 0.77 0.24 -0.02 0.10 0.03 5 1 -0.47 -0.30 0.14 0.26 0.15 -0.08 0.61 0.39 -0.19 6 1 0.49 -0.27 0.14 -0.43 0.22 -0.12 0.54 -0.31 0.16 7 5 0.00 0.00 -0.04 0.02 -0.10 0.00 -0.10 -0.02 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 A A A Frequencies -- 3462.6418 3579.5824 3579.5983 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2448 IR Inten -- 2.5091 27.9217 27.9236 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.54 0.20 -0.03 0.73 0.30 -0.01 -0.20 -0.08 2 1 0.48 -0.26 0.17 -0.18 0.08 -0.07 0.65 -0.36 0.26 3 1 -0.47 -0.30 0.17 0.47 0.28 -0.19 0.45 0.30 -0.19 4 1 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 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 -0.02 -0.08 0.00 -0.08 0.02 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 -- 24.56484 103.13248 103.13249 X 0.00121 0.00000 1.00000 Y -0.03472 0.99940 0.00004 Z 0.99940 0.03472 -0.00121 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46846 17.49925 17.49925 Zero-point vibrational energy 183949.1 (Joules/Mol) 43.96490 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.55 909.59 919.76 919.91 1538.51 (Kelvin) 1538.56 1721.41 1731.95 1731.97 1912.57 2411.70 2411.74 3554.28 3640.51 3640.53 4981.96 5150.21 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.597 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381340D-21 -21.418687 -49.318351 Total V=0 0.642347D+11 10.807770 24.885809 Vib (Bot) 0.968658D-32 -32.013830 -73.714567 Vib (Bot) 1 0.728384D+00 -0.137640 -0.316927 Vib (V=0) 0.163165D+01 0.212627 0.489593 Vib (V=0) 1 0.138348D+01 0.140974 0.324605 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000051629 -0.000098093 -0.000000011 2 1 0.000051748 0.000049704 0.000085517 3 1 0.000052243 0.000049385 -0.000085908 4 1 -0.000039923 0.000116128 -0.000000042 5 1 -0.000040031 -0.000057429 0.000099851 6 1 -0.000039757 -0.000057691 -0.000099388 7 5 0.000020022 -0.000000967 -0.000000412 8 7 -0.000055932 -0.000001037 0.000000393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116128 RMS 0.000059710 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 0.01759 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12356 0.14023 Eigenvalues --- 0.14024 0.19804 0.30420 0.50806 0.50807 Eigenvalues --- 0.61172 0.94706 0.94708 Angle between quadratic step and forces= 45.35 degrees. Linear search not attempted -- first point. TrRot= -0.000007 -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 -2.07266 0.00005 0.00000 0.00058 0.00057 -2.07208 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00016 1.79652 Z1 -0.00232 0.00000 0.00000 0.00000 0.00000 -0.00232 X2 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y2 -0.90035 0.00005 0.00000 0.00008 0.00008 -0.90026 Z2 -1.55481 0.00009 0.00000 0.00013 0.00013 -1.55467 X3 -2.07264 0.00005 0.00000 0.00058 0.00057 -2.07207 Y3 -0.89633 0.00005 0.00000 0.00008 0.00008 -0.89626 Z3 1.55712 -0.00009 0.00000 -0.00014 -0.00014 1.55699 X4 2.34656 -0.00004 0.00000 -0.00051 -0.00051 2.34604 Y4 -2.21284 0.00012 0.00000 0.00051 0.00051 -2.21234 Z4 0.00287 0.00000 0.00000 0.00000 0.00000 0.00287 X5 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34605 Y5 1.10393 -0.00006 0.00000 -0.00025 -0.00025 1.10368 Z5 -1.91781 0.00010 0.00000 0.00043 0.00043 -1.91737 X6 2.34657 -0.00004 0.00000 -0.00051 -0.00052 2.34605 Y6 1.10890 -0.00006 0.00000 -0.00025 -0.00025 1.10865 Z6 1.91494 -0.00010 0.00000 -0.00043 -0.00043 1.91451 X7 1.77030 0.00002 0.00000 -0.00041 -0.00042 1.76988 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 -1.38189 -0.00006 0.00000 0.00027 0.00027 -1.38163 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 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000573 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-1.738991D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RB3LYP|6-31G(d,p)|B1H6N1|WF710|04- Mar-2015|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine||BH3NH3 frequency||0,1|H,-1.096802,0.950757,-0.001226|H,-1.096 793,-0.476443,-0.822768|H,-1.096795,-0.474319,0.823994|H,1.241745,-1.1 70986,0.001517|H,1.241752,0.584177,-1.01486|H,1.241753,0.586804,1.0133 43|B,0.936801,0.000001,0.|N,-0.731267,0.000001,0.||Version=EM64W-G09Re vD.01|State=1-A|HF=-83.2246889|RMSD=3.593e-009|RMSF=5.971e-005|ZeroPoi nt=0.0700625|Thermal=0.073903|Dipole=-2.1894886,0.0000009,0.0000002|Di poleDeriv=0.166049,0.0605689,-0.0000771,0.0372382,0.1719113,0.0000415, -0.0000482,0.000042,0.2038129,0.1660507,-0.030351,-0.0524096,-0.018660 8,0.1958005,-0.013834,-0.0322251,-0.0138335,0.1799234,0.1660493,-0.030 2145,0.0524879,-0.0185788,0.1958714,0.0137925,0.0322745,0.013792,0.179 8519,-0.1964535,-0.0138557,0.0000188,0.0880192,-0.4051421,0.000391,-0. 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7,0.00000929,0.71366250||-0.00005163,0.00009809,0.00000001,-0.00005175 ,-0.00004970,-0.00008552,-0.00005224,-0.00004939,0.00008591,0.00003992 ,-0.00011613,0.00000004,0.00004003,0.00005743,-0.00009985,0.00003976,0 .00005769,0.00009939,-0.00002002,0.00000097,0.00000041,0.00005593,0.00 000104,-0.00000039|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 04 10:26:36 2015.