Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1180. 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. 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 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 02-May-2019 ****************************************** %chk=C:\G09W\NH3BH3_frequency_1.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; ------------------ NH2BH3 frequency 1 ------------------ 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 0.58681 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 -0.001228 2 1 0 -1.096793 -0.476444 -0.822767 3 1 0 -1.096795 -0.474317 0.823994 4 1 0 1.241745 -1.170986 0.001519 5 1 0 1.241752 0.584175 -1.014861 6 1 0 1.241753 0.586806 1.013342 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 1.646763 0.000000 3 H 1.646763 1.646762 0.000000 4 H 3.157626 2.574994 2.574992 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028205 7 B 2.244879 2.244872 2.244873 1.210043 1.210040 8 N 1.018604 1.018604 1.018604 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 -0.141043 -1.074129 -0.966057 2 1 0 -0.773020 0.435524 -1.148763 3 1 0 0.859694 0.220887 -1.148493 4 1 0 0.171918 1.309083 1.081614 5 1 0 -1.060632 -0.285892 1.306322 6 1 0 0.950270 -0.550256 1.306660 7 5 0 0.015479 0.118928 0.929093 8 7 0 -0.012083 -0.092837 -0.725249 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684886 17.4992527 17.4992502 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 40.4349570487 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=2589627. 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) = -83.2246889187 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 1.87D+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 1.26D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.31D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.08D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 124 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 1.44147 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 2.44310 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 0.418970 -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 -0.591585 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 0.180593 2 H 0.180592 3 H 0.180592 4 H -0.235387 5 H -0.235389 6 H -0.235387 7 B 0.527716 8 N -0.363330 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178447 8 N 0.178447 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0920 Y= -0.7065 Z= -5.5193 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5837 ZZ= -16.0995 XY= -0.0011 XZ= -0.0087 YZ= -0.0671 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1691 ZZ= -0.3467 XY= -0.0011 XZ= -0.0087 YZ= -0.0671 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2015 YYY= -4.5098 ZZZ= -18.3353 XYY= -0.7324 XXY= 0.4301 XXZ= -8.2372 XZZ= -0.0410 YZZ= -0.3143 YYZ= -7.7537 XYZ= 0.0648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3357 YYYY= -35.1068 ZZZZ= -105.5443 XXXY= -0.1495 XXXZ= -0.8845 YYYX= 0.0482 YYYZ= -3.9027 ZZZX= -0.5875 ZZZY= -4.5147 XXYY= -11.8031 XXZZ= -23.1360 YYZZ= -23.7041 XXYZ= -2.2241 YYXZ= 0.0870 ZZXY= -0.0760 N-N= 4.043495704867D+01 E-N=-2.729564845391D+02 KE= 8.236638555202D+01 Exact polarizability: 24.110 -0.002 24.092 -0.019 -0.146 22.972 Approx polarizability: 31.243 -0.010 31.165 -0.080 -0.617 26.423 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 --- -0.0014 0.0005 0.0008 16.9373 17.1786 37.4986 Low frequencies --- 265.8666 632.2086 639.3306 Diagonal vibrational polarizability: 2.5474171 2.5867246 4.9852739 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 -- 265.8666 632.2086 639.3306 Red. masses -- 1.0078 5.0012 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0324 3.5497 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 -0.06 0.00 -0.01 -0.04 -0.36 -0.11 0.10 -0.49 2 1 -0.27 -0.35 0.05 0.00 -0.05 -0.36 -0.06 0.23 0.51 3 1 -0.17 0.41 -0.05 -0.01 -0.05 -0.36 -0.10 0.18 -0.08 4 1 0.36 -0.05 0.00 0.01 0.07 0.28 -0.08 0.05 -0.38 5 1 -0.14 0.33 -0.04 -0.03 0.02 0.29 -0.07 0.13 -0.06 6 1 -0.22 -0.29 0.04 0.03 0.02 0.29 -0.03 0.16 0.40 7 5 0.00 0.00 0.00 0.01 0.06 0.48 0.01 -0.03 0.00 8 7 0.00 0.00 0.00 -0.01 -0.05 -0.36 0.02 -0.04 0.00 4 5 6 A A A Frequencies -- 639.3519 1069.3470 1069.3589 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5478 40.5073 40.5054 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 0.03 -0.35 0.13 -0.02 0.05 0.01 0.01 -0.45 2 1 0.17 0.08 -0.26 0.07 -0.05 -0.41 0.05 0.13 0.17 3 1 0.16 0.16 0.57 0.09 0.00 0.36 0.00 0.14 0.25 4 1 0.13 0.01 -0.27 -0.17 0.02 -0.07 -0.01 0.04 0.63 5 1 0.10 0.11 0.44 -0.08 0.01 -0.51 0.03 -0.18 -0.35 6 1 0.12 0.06 -0.20 -0.06 0.04 0.58 -0.08 -0.16 -0.24 7 5 -0.03 -0.01 0.00 0.13 -0.03 0.00 0.03 0.13 -0.02 8 7 -0.04 -0.02 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.01 7 8 9 A A A Frequencies -- 1196.4739 1203.7690 1203.7799 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0619 3.4990 3.4969 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 -0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 2 1 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 -0.01 -0.02 3 1 0.00 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 0.01 4 1 -0.01 -0.10 0.56 0.14 -0.11 0.29 0.73 -0.08 -0.06 5 1 0.17 0.13 0.53 -0.30 0.46 -0.24 0.10 -0.52 -0.15 6 1 -0.13 0.17 0.53 0.47 0.52 -0.16 0.05 0.30 0.23 7 5 0.00 -0.01 -0.11 -0.02 -0.07 0.01 -0.07 0.02 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1329.3233 1676.2313 1676.2344 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5226 27.5527 27.5525 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 -0.14 0.56 -0.37 -0.05 0.27 0.64 -0.14 0.15 2 1 -0.16 0.20 0.51 0.33 0.20 -0.28 0.33 0.57 0.07 3 1 0.20 0.15 0.51 -0.29 0.68 -0.09 -0.14 -0.11 -0.27 4 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 5 1 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 -0.01 -0.11 0.02 -0.06 0.01 -0.06 -0.02 0.00 13 14 15 A A A Frequencies -- 2470.3488 2530.2821 2530.2979 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2076 231.3349 231.3339 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 0.07 0.57 0.08 0.10 0.79 0.11 -0.03 -0.11 -0.02 5 1 -0.51 -0.19 0.18 0.45 0.15 -0.16 0.56 0.22 -0.21 6 1 0.45 -0.32 0.18 -0.24 0.16 -0.10 0.58 -0.42 0.24 7 5 0.00 0.00 -0.04 -0.03 -0.10 0.01 -0.10 0.03 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 -- 3462.6571 3579.6036 3579.6045 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2448 8.2448 IR Inten -- 2.5089 27.9238 27.9235 Atom AN X Y Z X Y Z X Y Z 1 1 0.07 0.56 0.11 0.01 0.20 0.05 0.10 0.76 0.18 2 1 0.44 -0.31 0.21 0.43 -0.31 0.24 -0.44 0.29 -0.23 3 1 -0.50 -0.18 0.21 0.67 0.25 -0.32 0.19 0.05 -0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.01 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 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 -0.08 -0.01 0.00 0.01 -0.08 0.01 ------------------- - 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 -- 24.56483 103.13247 103.13249 X 0.01652 0.00000 0.99986 Y 0.12695 0.99191 -0.00210 Z 0.99177 -0.12697 -0.01639 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46849 17.49925 17.49925 Zero-point vibrational energy 183950.2 (Joules/Mol) 43.96515 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.52 909.61 919.85 919.88 1538.55 (Kelvin) 1538.57 1721.46 1731.95 1731.97 1912.60 2411.72 2411.72 3554.28 3640.51 3640.53 4981.99 5150.24 5150.25 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074848 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= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.006 59.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381185D-21 -21.418864 -49.318757 Total V=0 0.642356D+11 10.807776 24.885823 Vib (Bot) 0.968264D-32 -32.014006 -73.714973 Vib (Bot) 1 0.728434D+00 -0.137610 -0.316859 Vib (V=0) 0.163167D+01 0.212634 0.489607 Vib (V=0) 1 0.138352D+01 0.140987 0.324634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052392 -0.000098246 -0.000000135 2 1 0.000051713 0.000049588 0.000085304 3 1 0.000051636 0.000049260 -0.000085178 4 1 -0.000040470 0.000116115 -0.000000111 5 1 -0.000039869 -0.000057469 0.000099356 6 1 -0.000039939 -0.000057786 -0.000099628 7 5 0.000020692 -0.000001191 0.000000438 8 7 -0.000056154 -0.000000272 -0.000000045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116115 RMS 0.000059681 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 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05835 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50807 Eigenvalues --- 0.61173 0.94707 0.94708 Angle between quadratic step and forces= 45.43 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 0.00059 0.00059 -2.07207 Y1 1.79667 -0.00010 0.00000 -0.00015 -0.00016 1.79652 Z1 -0.00232 0.00000 0.00000 -0.00001 -0.00001 -0.00233 X2 -2.07264 0.00005 0.00000 0.00057 0.00057 -2.07207 Y2 -0.90035 0.00005 0.00000 0.00007 0.00007 -0.90028 Z2 -1.55480 0.00009 0.00000 0.00014 0.00014 -1.55467 X3 -2.07264 0.00005 0.00000 0.00057 0.00056 -2.07208 Y3 -0.89633 0.00005 0.00000 0.00009 0.00009 -0.89624 Z3 1.55712 -0.00009 0.00000 -0.00013 -0.00013 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 -0.00001 -0.00001 0.00286 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34605 Y5 1.10393 -0.00006 0.00000 -0.00024 -0.00024 1.10369 Z5 -1.91781 0.00010 0.00000 0.00044 0.00044 -1.91737 X6 2.34657 -0.00004 0.00000 -0.00052 -0.00052 2.34605 Y6 1.10890 -0.00006 0.00000 -0.00026 -0.00026 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 -0.00001 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 0.000587 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-1.737223D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|B1H6N1|FIW17 |02-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine||NH2BH3 frequency 1||0,1|H,-1.096802,0.950757,-0.001228|H, -1.096793,-0.476444,-0.822767|H,-1.096795,-0.474317,0.823994|H,1.24174 5,-1.170986,0.001519|H,1.241752,0.584175,-1.014861|H,1.241753,0.586806 ,1.013342|B,0.936801,0.000001,0.|N,-0.731267,0.000001,0.||Version=EM64 W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.372e-009|RMSF=5.968e-005| ZeroPoint=0.0700629|Thermal=0.0739033|Dipole=-2.1894889,0.000001,-0.00 00006|DipoleDeriv=0.1660543,0.0605591,-0.0000777,0.0372418,0.1719121,0 .000042,-0.0000489,0.0000428,0.2038121,0.1660513,-0.0303483,-0.0524089 ,-0.0186621,0.1958012,-0.0138341,-0.0322273,-0.0138324,0.1799234,0.166 05,-0.0302132,0.0524875,-0.018579,0.1958735,0.0137908,0.0322753,0.0137 921,0.1798539,-0.1964439,-0.0138611,0.0000205,0.0880145,-0.4051505,0.0 003912,-0.0001156,0.0003933,-0.1045671,-0.1964526,0.0069147,-0.012012, -0.0439107,-0.1793725,0.1299618,0.0762837,0.129965,-0.3303408,-0.19644 96,0.0069421,0.0119921,-0.0441054,-0.1800478,-0.1303523,-0.0761679,-0. 1303508,-0.3296644,0.7839016,0.0000071,0.0000013,0.0000057,0.3996234,0 .0000012,0.,-0.000005,0.3996226,-0.6927111,-0.0000004,-0.0000027,-0.00 00048,-0.1986394,-0.0000006,0.0000007,-0.0000049,-0.1986397|Polar=22.9 531245,0.0001281,24.1101926,-0.00005,-0.0000454,24.1102573|PG=C01 [X(B 1H6N1)]|NImag=0||0.08769225,-0.12832616,0.40265255,0.00016433,-0.00044 597,0.05919915,0.00306515,0.00762024,0.01387270,0.08769198,-0.01582336 ,-0.01463255,-0.03192328,0.06430642,0.14544578,0.00037798,0.00284519,0 .00225654,0.11105059,0.14894275,0.31640531,0.00306548,0.00758424,-0.01 389227,0.00306508,0.00820408,-0.01353533,0.08769199,-0.01582397,-0.014 55703,0.03196658,0.00823882,0.01062577,-0.01742790,0.06401913,0.144678 18,-0.00033705,-0.00280151,0.00218131,0.01351381,0.01734123,-0.0230020 3,-0.11121284,-0.14850109,0.31717347,-0.00667867,-0.00002752,0.0000000 5,0.00191949,0.00033153,0.00056670,0.00191868,0.00033053,-0.00056740,0 .05020757,-0.00131698,0.00165385,-0.00000104,0.00089827,-0.00047179,0. 00034947,0.00089679,-0.00047333,-0.00034886,-0.04800164,0.20892075,0.0 0000173,-0.00000103,0.00081820,0.00071175,0.00018229,-0.00016027,-0.00 071397,-0.00018144,-0.00015885,0.00006234,-0.00022953,0.03141860,0.001 91991,-0.00065624,0.00000424,0.00191931,0.00032593,0.00056940,-0.00667 898,0.00001369,-0.00002380,0.00436059,0.00229768,-0.00506087,0.0502091 7,-0.00106585,-0.00000794,0.00008557,0.00017008,-0.00046715,0.00018500 ,0.00065691,0.00102620,-0.00036127,-0.00553351,-0.00789238,0.01633696, 0.02394568,0.07559490,0.00042226,-0.00008151,-0.00062424,0.00113364,0. 00035228,-0.00016509,-0.00114119,-0.00036126,0.00144587,-0.00052608,0. 00093346,0.00201917,-0.04160399,-0.07674603,0.16474634,0.00191985,-0.0 0065626,-0.00000269,-0.00667883,0.00001376,0.00002379,0.00191960,0.000 32448,-0.00057046,0.00436036,0.00231072,0.00505507,0.00436197,0.003233 43,0.00451985,0.05020856,-0.00106685,-0.00000781,-0.00008724,0.0006598 7,0.00102802,0.00036234,0.00016764,-0.00046829,-0.00018383,-0.00553216 ,-0.00793734,-0.01631115,0.00322189,0.00701991,0.00767590,0.02405368,0 .07599276,-0.00041969,0.00007979,-0.00062425,0.00113953,0.00036234,0.0 0144395,-0.00113444,-0.00035155,-0.00016366,0.00054056,-0.00090770,0.0 0206415,-0.00452843,-0.00772762,-0.01289248,0.04154090,0.07697706,0.16 434966,-0.00486870,0.00269242,-0.00000348,-0.00486737,-0.00134910,-0.0 0233030,-0.00486695,-0.00134344,0.00233356,-0.04194394,0.04135554,-0.0 0005390,-0.04194854,-0.02062901,0.03584402,-0.04194678,-0.02072262,-0. 03578877,0.19693246,0.02326557,0.00196820,-0.00000142,-0.01165791,0.00 103941,0.00053787,-0.01160671,0.00103683,-0.00053620,0.03295562,-0.194 16962,0.00020376,-0.01643903,-0.07568375,0.06820407,-0.01651319,-0.076 03708,-0.06840929,-0.00000350,0.39519114,-0.00002914,-0.00000178,0.000 72749,-0.02013170,0.00053788,0.00165647,0.02016335,-0.00053577,0.00165 963,-0.00004353,0.00020430,-0.03642413,0.02856311,0.06820401,-0.154912 81,-0.02851999,-0.06841024,-0.15456071,0.00000112,0.00000158,0.3951987 6,-0.08611525,0.11176927,-0.00014288,-0.08611480,-0.05600925,-0.096722 83,-0.08611490,-0.05575923,0.09686418,-0.01414406,0.00155962,-0.000002 16,-0.01414343,-0.00077772,0.00135149,-0.01414472,-0.00078146,-0.00134 966,-0.05649019,-0.00000086,-0.00000321,0.35726735,0.14015759,-0.37706 926,0.00040680,-0.07023577,-0.14256749,-0.13579472,-0.06992207,-0.1418 6833,0.13539154,0.02547714,0.00036988,0.00000014,-0.01270961,0.0004102 1,0.00002308,-0.01276662,0.00040983,-0.00002302,-0.00000029,-0.0533451 2,0.00000002,-0.00000037,0.71366029,-0.00018042,0.00040683,-0.06393420 ,-0.12129031,-0.13579548,-0.29843488,0.12146670,0.13539243,-0.29913573 ,-0.00003264,-0.00000010,0.00042313,0.02208034,0.00002338,0.00038325,- 0.02204648,-0.00002285,0.00038334,-0.00000226,-0.00000037,-0.05334470, 0.00000507,-0.00000383,0.71365979||-0.00005239,0.00009825,0.00000014,- 0.00005171,-0.00004959,-0.00008530,-0.00005164,-0.00004926,0.00008518, 0.00004047,-0.00011612,0.00000011,0.00003987,0.00005747,-0.00009936,0. 00003994,0.00005779,0.00009963,-0.00002069,0.00000119,-0.00000044,0.00 005615,0.00000027,0.00000004|||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 13:32:31 2019.