Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3352. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\ak7611\3rdyearlab\NEW_3RDYEARLAB\NH3BH3\ANDREWKIKOMEKO_NH3 BH3_FREQ_NEW.chk Default route: MaxDisk=10GB ----------------------------------------- # 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=-5,140=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; ---------------- NH3BH3 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 1.04491 -1.06194 H 0.90492 -0.52245 -1.06194 H -0.90492 -0.52245 -1.06194 H 0. -1.04473 1.22889 H 0.90477 0.52237 1.22889 H -0.90477 0.52237 1.22889 N 0. 0. -0.66684 B 0. 0. 0.83341 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 1.044908 -1.061941 2 1 0 0.904917 -0.522454 -1.061941 3 1 0 -0.904917 -0.522454 -1.061941 4 1 0 0.000000 -1.044735 1.228893 5 1 0 0.904767 0.522367 1.228893 6 1 0 -0.904767 0.522367 1.228893 7 7 0 0.000000 0.000000 -0.666842 8 5 0 0.000000 0.000000 0.833408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809833 0.000000 3 H 1.809833 1.809833 0.000000 4 H 3.100730 2.517850 2.517850 0.000000 5 H 2.517850 2.517850 3.100730 1.809533 0.000000 6 H 2.517850 3.100730 2.517850 1.809533 1.809533 7 N 1.117110 1.117110 1.117110 2.164551 2.164551 8 B 2.164297 2.164297 2.164297 1.117085 1.117085 6 7 8 6 H 0.000000 7 N 2.164551 0.000000 8 B 1.117085 1.500250 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 1.044908 1.061941 2 1 0 -0.904917 -0.522454 1.061941 3 1 0 0.904917 -0.522454 1.061941 4 1 0 0.000000 -1.044735 -1.228893 5 1 0 -0.904767 0.522367 -1.228893 6 1 0 0.904767 0.522367 -1.228893 7 7 0 0.000000 0.000000 0.666842 8 5 0 0.000000 0.000000 -0.833408 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5591086 20.0977831 20.0977831 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 41.7278401472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 7.29D-03 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (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) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2591549. 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) = -83.1836488861 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0093 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 symmetry-blocked form, NReq=2562281. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.41D+01 1.56D+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= 2.90D-01 1.67D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 2.63D-03 1.88D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 1.47D-05 1.45D-03. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 2.96D-08 5.31D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 1.80D-11 1.05D-06. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 8.81D-15 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 86 with 15 vectors. Isotropic polarizability for W= 0.000000 23.80 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (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) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43761 -6.62434 -0.92392 -0.52665 -0.52665 Alpha occ. eigenvalues -- -0.51882 -0.36537 -0.25517 -0.25517 Alpha virt. eigenvalues -- -0.00031 0.06733 0.06733 0.23258 0.24785 Alpha virt. eigenvalues -- 0.24785 0.29803 0.45130 0.45130 0.49984 Alpha virt. eigenvalues -- 0.67090 0.69328 0.69328 0.73654 0.75664 Alpha virt. eigenvalues -- 0.75664 0.86746 0.97677 0.97677 1.13714 Alpha virt. eigenvalues -- 1.20116 1.20116 1.43830 1.58537 1.58537 Alpha virt. eigenvalues -- 1.78194 1.94206 1.94206 1.95618 2.01279 Alpha virt. eigenvalues -- 2.01279 2.12770 2.25401 2.25401 2.34316 Alpha virt. eigenvalues -- 2.45717 2.45717 2.57979 2.68615 2.73394 Alpha virt. eigenvalues -- 2.73394 2.87497 2.87497 2.94167 3.25570 Alpha virt. eigenvalues -- 3.25570 3.28288 3.48946 3.48946 3.63274 Alpha virt. eigenvalues -- 4.07177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454153 -0.021385 -0.021385 0.005357 -0.003238 -0.003238 2 H -0.021385 0.454153 -0.021385 -0.003238 -0.003238 0.005357 3 H -0.021385 -0.021385 0.454153 -0.003238 0.005357 -0.003238 4 H 0.005357 -0.003238 -0.003238 0.748009 -0.017995 -0.017995 5 H -0.003238 -0.003238 0.005357 -0.017995 0.748009 -0.017995 6 H -0.003238 0.005357 -0.003238 -0.017995 -0.017995 0.748009 7 N 0.321696 0.321696 0.321696 -0.028899 -0.028899 -0.028899 8 B -0.033118 -0.033118 -0.033118 0.422636 0.422636 0.422636 7 8 1 H 0.321696 -0.033118 2 H 0.321696 -0.033118 3 H 0.321696 -0.033118 4 H -0.028899 0.422636 5 H -0.028899 0.422636 6 H -0.028899 0.422636 7 N 6.402882 0.250712 8 B 0.250712 3.638315 Mulliken charges: 1 1 H 0.301158 2 H 0.301158 3 H 0.301158 4 H -0.104637 5 H -0.104637 6 H -0.104637 7 N -0.531984 8 B -0.057579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371490 8 B -0.371490 APT charges: 1 1 H 0.144270 2 H 0.144279 3 H 0.144279 4 H -0.201273 5 H -0.201268 6 H -0.201268 7 N -0.098553 8 B 0.269506 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.334274 8 B -0.334303 Electronic spatial extent (au): = 109.4371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6588 Tot= 5.6588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.9497 YY= -14.9497 ZZ= -16.1937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4147 YY= 0.4147 ZZ= -0.8293 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9463 ZZZ= 15.5996 XYY= 0.0000 XXY= -1.9463 XXZ= 7.5299 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.5299 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.3506 YYYY= -31.3506 ZZZZ= -95.6037 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 1.2097 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4502 XXZZ= -20.6865 YYZZ= -20.6865 XXYZ= -1.2097 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.172784014716D+01 E-N=-2.756676909908D+02 KE= 8.241630577483D+01 Symmetry A' KE= 7.832408318376D+01 Symmetry A" KE= 4.092222591072D+00 Exact polarizability: 23.766 0.000 23.765 0.000 0.000 23.878 Approx polarizability: 31.477 0.000 31.477 0.000 0.000 28.124 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 --- -799.6042 -403.2532 -403.2449 -0.0047 -0.0029 0.0073 Low frequencies --- 640.8431 640.8490 911.9308 Diagonal vibrational polarizability: 1.1914280 1.1914206 2.3875802 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 E E Frequencies -- 393.5262 552.4148 552.4190 Red. masses -- 1.0078 1.1317 1.1317 Frc consts -- 0.0920 0.2035 0.2035 IR Inten -- 0.0000 0.1015 0.1012 Atom AN X Y Z X Y Z X Y Z 1 1 -0.41 0.00 0.00 0.11 0.00 0.00 0.00 -0.10 0.28 2 1 0.20 -0.35 0.00 0.10 -0.01 0.24 0.01 -0.11 -0.14 3 1 0.20 0.35 0.00 0.10 0.01 -0.24 -0.01 -0.11 -0.14 4 1 -0.41 0.00 0.00 0.32 0.00 0.00 0.00 -0.15 0.66 5 1 0.20 0.35 0.00 0.19 0.07 -0.57 -0.07 -0.28 -0.33 6 1 0.20 -0.35 0.00 0.19 -0.07 0.57 0.07 -0.28 -0.33 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 0.11 0.00 4 5 6 A1 A1 E Frequencies -- 996.5408 1041.6962 1055.9106 Red. masses -- 1.7110 1.8575 1.0626 Frc consts -- 1.0012 1.1876 0.6980 IR Inten -- 23.6090 33.2058 0.3198 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.02 0.22 0.00 -0.02 0.13 -0.07 0.00 0.00 2 1 0.01 0.01 0.22 0.02 0.01 0.13 -0.04 0.02 -0.09 3 1 -0.01 0.01 0.22 -0.02 0.01 0.13 -0.04 -0.02 0.09 4 1 0.00 0.12 -0.50 0.00 -0.27 0.46 0.71 0.00 0.00 5 1 0.10 -0.06 -0.50 -0.23 0.14 0.46 0.04 0.39 0.29 6 1 -0.10 -0.06 -0.50 0.23 0.14 0.46 0.04 -0.39 -0.29 7 7 0.00 0.00 0.19 0.00 0.00 0.09 0.01 0.00 0.00 8 5 0.00 0.00 -0.16 0.00 0.00 -0.27 -0.07 0.00 0.00 7 8 9 E E E Frequencies -- 1055.9114 1260.0065 1260.0089 Red. masses -- 1.0626 1.2867 1.2867 Frc consts -- 0.6980 1.2036 1.2036 IR Inten -- 0.3199 25.6738 25.6717 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.03 0.11 0.00 -0.15 0.70 -0.22 0.00 0.00 2 1 0.02 -0.06 -0.05 0.03 -0.21 -0.35 -0.17 0.03 -0.61 3 1 -0.02 -0.06 -0.05 -0.03 -0.21 -0.35 -0.17 -0.03 0.61 4 1 0.00 -0.18 0.33 0.00 0.01 -0.27 -0.09 0.00 0.00 5 1 0.39 0.49 -0.17 -0.04 -0.07 0.13 -0.02 -0.04 -0.23 6 1 -0.39 0.49 -0.17 0.04 -0.07 0.13 -0.02 0.04 0.23 7 7 0.00 0.01 0.00 0.00 0.12 0.00 0.12 0.00 0.00 8 5 0.00 -0.07 0.00 0.00 -0.09 0.00 -0.09 0.00 0.00 10 11 12 A1 E E Frequencies -- 1547.2677 1715.0635 1715.0647 Red. masses -- 1.2329 1.0533 1.0533 Frc consts -- 1.7391 1.8255 1.8255 IR Inten -- 57.6726 21.6247 21.6262 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.20 0.53 0.75 0.00 0.00 0.00 -0.15 0.29 2 1 0.18 0.10 0.53 0.07 -0.39 -0.25 -0.39 0.52 -0.15 3 1 -0.18 0.10 0.53 0.07 0.39 0.25 0.39 0.52 -0.15 4 1 0.00 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 5 1 0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.02 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 0.00 7 7 0.00 0.00 -0.13 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A1 E E Frequencies -- 2468.8541 2539.6765 2539.6769 Red. masses -- 1.0237 1.0896 1.0896 Frc consts -- 3.6765 4.1409 4.1409 IR Inten -- 6.9865 13.8242 13.8228 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 0.17 -0.02 0.00 0.00 0.00 0.76 0.28 2 1 -0.48 -0.28 0.17 0.57 0.34 -0.24 0.34 0.18 -0.14 3 1 0.48 -0.28 0.17 0.57 -0.34 0.24 -0.34 0.18 -0.14 4 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 5 1 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.01 0.00 0.01 6 1 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.00 0.01 7 7 0.00 0.00 -0.03 -0.08 0.00 0.00 0.00 -0.08 0.00 8 5 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 -- 3097.9148 3180.5783 3180.5787 Red. masses -- 1.0385 1.1118 1.1118 Frc consts -- 5.8722 6.6265 6.6265 IR Inten -- 87.4343 181.9692 181.9592 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 2 1 -0.01 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 -0.01 3 1 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.01 4 1 0.00 0.54 0.20 -0.02 0.00 0.00 0.00 0.76 0.29 5 1 0.47 -0.27 0.20 0.57 -0.34 0.25 -0.34 0.18 -0.14 6 1 -0.47 -0.27 0.20 0.57 0.34 -0.25 0.34 0.18 -0.14 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 -0.06 -0.10 0.00 0.00 0.00 -0.10 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 -- 23.57317 89.79802 89.79802 X 0.00000 0.89443 -0.44721 Y 0.00000 0.44721 0.89443 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.67425 0.96454 0.96454 Rotational constants (GHZ): 76.55911 20.09778 20.09778 Zero-point vibrational energy 180355.6 (Joules/Mol) 43.10603 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 566.20 794.80 794.81 1433.80 1498.77 (Kelvin) 1519.22 1519.22 1812.87 1812.87 2226.17 2467.59 2467.59 3552.13 3654.02 3654.02 4457.20 4576.14 4576.14 Zero-point correction= 0.068694 (Hartree/Particle) Thermal correction to Energy= 0.072381 Thermal correction to Enthalpy= 0.073325 Thermal correction to Gibbs Free Energy= 0.046527 Sum of electronic and zero-point Energies= -83.114955 Sum of electronic and thermal Energies= -83.111268 Sum of electronic and thermal Enthalpies= -83.110324 Sum of electronic and thermal Free Energies= -83.137122 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.420 11.544 56.402 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 17.697 Vibrational 43.642 5.583 2.472 Vibration 1 0.761 1.484 0.987 Vibration 2 0.908 1.134 0.539 Vibration 3 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.397466D-21 -21.400700 -49.276933 Total V=0 0.157110D+11 10.196205 23.477629 Vib (Bot) 0.355104D-31 -31.449644 -72.415482 Vib (Bot) 1 0.455057D+00 -0.341934 -0.787333 Vib (Bot) 2 0.283426D+00 -0.547561 -1.260805 Vib (Bot) 3 0.283422D+00 -0.547566 -1.260817 Vib (V=0) 0.140365D+01 0.147260 0.339079 Vib (V=0) 1 0.117607D+01 0.070435 0.162182 Vib (V=0) 2 0.107474D+01 0.031305 0.072082 Vib (V=0) 3 0.107474D+01 0.031304 0.072081 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.164513D+04 3.216201 7.405576 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.058055031 0.015244117 2 1 -0.050277132 0.029027515 0.015244117 3 1 0.050277132 0.029027516 0.015244117 4 1 0.000000000 -0.052342989 0.011211537 5 1 0.045330358 0.026171495 0.011211537 6 1 -0.045330358 0.026171494 0.011211537 7 7 0.000000000 0.000000000 -0.096411363 8 5 0.000000000 0.000000000 0.017044401 ------------------------------------------------------------------- Cartesian Forces: Max 0.096411363 RMS 0.034755355 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 --- 0.00591 0.01996 0.01996 0.04691 0.04897 Eigenvalues --- 0.04897 0.09830 0.09830 0.12970 0.14201 Eigenvalues --- 0.14201 0.22225 0.40785 0.52180 0.52180 Eigenvalues --- 0.71558 0.75975 0.75975 Quadratic step=6.480D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.292D-01. Angle between NR and scaled steps= 19.87 degrees. Angle between quadratic step and forces= 18.70 degrees. ClnCor: largest displacement from symmetrization is 4.25D-07 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 5. TrRot= 0.000000 0.000000 -0.008704 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 1.97459 -0.05806 0.00000 -0.12147 -0.12147 1.85312 Z1 -2.00678 0.01524 0.00000 0.01882 0.01012 -1.99666 X2 1.71004 -0.05028 0.00000 -0.10520 -0.10520 1.60485 Y2 -0.98729 0.02903 0.00000 0.06074 0.06074 -0.92656 Z2 -2.00678 0.01524 0.00000 0.01882 0.01012 -1.99666 X3 -1.71004 0.05028 0.00000 0.10520 0.10520 -1.60485 Y3 -0.98729 0.02903 0.00000 0.06074 0.06074 -0.92656 Z3 -2.00678 0.01524 0.00000 0.01882 0.01012 -1.99666 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.97426 -0.05234 0.00000 -0.10439 -0.10439 -2.07865 Z4 2.32227 0.01121 0.00000 0.01343 0.00473 2.32700 X5 1.70976 0.04533 0.00000 0.09040 0.09040 1.80016 Y5 0.98713 0.02617 0.00000 0.05219 0.05219 1.03932 Z5 2.32227 0.01121 0.00000 0.01343 0.00473 2.32700 X6 -1.70976 -0.04533 0.00000 -0.09040 -0.09040 -1.80016 Y6 0.98713 0.02617 0.00000 0.05219 0.05219 1.03932 Z6 2.32227 0.01121 0.00000 0.01343 0.00473 2.32700 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 -1.26015 -0.09641 0.00000 -0.08812 -0.09682 -1.35697 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 1.57491 0.01704 0.00000 0.06099 0.05228 1.62719 Item Value Threshold Converged? Maximum Force 0.096411 0.000450 NO RMS Force 0.034755 0.000300 NO Maximum Displacement 0.121474 0.001800 NO RMS Displacement 0.061046 0.001200 NO Predicted change in Energy=-3.451733D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RB3LYP|6-31G(d,p)|B1H6N1|AK7611|14 -Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 Frequen cy||0,1|H,-0.0000000033,1.04490776,-1.06194099|H,0.9049166669,-0.52245 38779,-1.06194099|H,-0.9049166636,-0.5224538837,-1.06194099|H,0.000000 0033,-1.04473459,1.22889277|H,0.904766693,0.5223672971,1.22889277|H,-0 .9047666963,0.5223672913,1.22889277|N,0.,-0.0000000006,-0.66684211|B,0 .,-0.0000000006,0.83340789||Version=EM64W-G09RevD.01|State=1-A1|HF=-83 .1836489|RMSD=6.649e-009|RMSF=3.476e-002|ZeroPoint=0.0686938|Thermal=0 .0723809|Dipole=0.,0.,-2.2263576|DipoleDeriv=0.1906782,0.,0.,0.,0.1297 623,0.0933029,0.,0.0802079,0.1123687,0.1449949,0.0263785,0.0807954,0.0 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54,-0.04533036,-0.02617149,-0.01121154,0.04533036,-0.02617149,-0.01121 154,0.,0.,0.09641136,0.,0.,-0.01704440|||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 14:52:02 2013.