Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4404. 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 16-Oct-2014 ****************************************** %chk=H:\Phyllis work\3rdyearlab\WLL_NH3BH3_freq4.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. 1.171 -1.24172 H 1.01412 -0.5855 -1.24172 H -1.01412 -0.5855 -1.24172 H 0. -0.95077 1.09677 H 0.82339 0.47538 1.09677 H -0.82339 0.47538 1.09677 B 0. 0. -0.93684 N 0. 0. 0.73129 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 1.171003 -1.241715 2 1 0 1.014118 -0.585501 -1.241715 3 1 0 -1.014118 -0.585501 -1.241715 4 1 0 0.000000 -0.950769 1.096768 5 1 0 0.823390 0.475384 1.096768 6 1 0 -0.823390 0.475384 1.096768 7 5 0 0.000000 0.000000 -0.936844 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028236 0.000000 3 H 2.028236 2.028236 0.000000 4 H 3.157597 2.574949 2.574949 0.000000 5 H 2.574949 2.574949 3.157597 1.646780 0.000000 6 H 2.574949 3.157597 2.574949 1.646780 1.646780 7 B 1.210039 1.210039 1.210039 2.244892 2.244892 8 N 2.294344 2.294344 2.294344 1.018593 1.018593 6 7 8 6 H 0.000000 7 B 2.244892 0.000000 8 N 1.018593 1.668138 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 -1.171003 -1.241715 2 1 0 -1.014118 0.585501 -1.241715 3 1 0 1.014118 0.585501 -1.241715 4 1 0 0.000000 0.950769 1.096768 5 1 0 -0.823390 -0.475384 1.096768 6 1 0 0.823390 -0.475384 1.096768 7 5 0 0.000000 0.000000 -0.936844 8 7 0 0.000000 0.000000 0.731294 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4665313 17.4985978 17.4985978 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 40.4345928512 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= 1.10D-02 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) (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. 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) = -83.2246901284 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 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= 1.38D+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= 9.67D-09 3.38D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.40D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 84 with 15 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 (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 -0.94738 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10581 0.18566 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65293 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80134 0.88739 0.95655 0.95655 0.99940 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54902 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76067 1.76067 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27032 2.27032 2.29435 Alpha virt. eigenvalues -- 2.44312 2.44312 2.44792 2.69150 2.69150 Alpha virt. eigenvalues -- 2.72441 2.90646 2.90646 3.04019 3.16344 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766734 -0.020039 -0.020039 0.003400 -0.001438 -0.001438 2 H -0.020039 0.766734 -0.020039 -0.001438 -0.001438 0.003400 3 H -0.020039 -0.020039 0.766734 -0.001438 0.003400 -0.001438 4 H 0.003400 -0.001438 -0.001438 0.418959 -0.021355 -0.021355 5 H -0.001438 -0.001438 0.003400 -0.021355 0.418959 -0.021355 6 H -0.001438 0.003400 -0.001438 -0.021355 -0.021355 0.418959 7 B 0.417340 0.417340 0.417340 -0.017533 -0.017533 -0.017533 8 N -0.027547 -0.027547 -0.027547 0.338486 0.338486 0.338486 7 8 1 H 0.417340 -0.027547 2 H 0.417340 -0.027547 3 H 0.417340 -0.027547 4 H -0.017533 0.338486 5 H -0.017533 0.338486 6 H -0.017533 0.338486 7 B 3.582034 0.182832 8 N 0.182832 6.475975 Mulliken charges: 1 1 H -0.116971 2 H -0.116971 3 H -0.116971 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035712 8 N -0.591625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315202 8 N 0.315202 APT charges: 1 1 H -0.235405 2 H -0.235403 3 H -0.235403 4 H 0.180592 5 H 0.180596 6 H 0.180596 7 B 0.527822 8 N -0.363408 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178389 8 N 0.178376 Electronic spatial extent (au): = 117.9550 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5647 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5750 YY= -15.5750 ZZ= -16.1085 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5919 ZZZ= 18.3924 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7254 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5239 YYZZ= -23.5239 XXYZ= -0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043459285116D+01 E-N=-2.729558084352D+02 KE= 8.236640059853D+01 Symmetry A' KE= 7.822410846100D+01 Symmetry A" KE= 4.142292137533D+00 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 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 --- -0.0617 -0.0459 -0.0067 21.6217 21.6277 40.3194 Low frequencies --- 265.9418 632.2366 640.0660 Diagonal vibrational polarizability: 2.5456059 2.5456235 5.0226526 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 -- 265.9274 632.2366 640.0658 Red. masses -- 1.0078 4.9962 1.0451 Frc consts -- 0.0420 1.1766 0.2523 IR Inten -- 0.0000 14.0035 3.5388 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 -- 640.0663 1069.4560 1069.4574 Red. masses -- 1.0451 1.3345 1.3345 Frc consts -- 0.2523 0.8993 0.8993 IR Inten -- 3.5364 40.5315 40.5338 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 -- 1196.7209 1203.5984 1203.5985 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 109.0180 3.4985 3.4992 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 -- 1329.9797 1676.6097 1676.6102 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2290 1.7481 1.7481 IR Inten -- 113.6546 27.5394 27.5396 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 -- 2470.3954 2530.4357 2530.4360 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2163 4.2163 IR Inten -- 67.2500 231.3392 231.3145 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 0.21 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 -- 3462.6331 3579.5450 3579.5453 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2445 8.2445 IR Inten -- 2.5118 27.9331 27.9331 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 -- 24.56549 103.13633 103.13633 X 0.00000 -0.56617 0.82429 Y 0.00000 0.82429 0.56617 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52583 0.83980 0.83980 Rotational constants (GHZ): 73.46653 17.49860 17.49860 Zero-point vibrational energy 183969.6 (Joules/Mol) 43.96979 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.61 909.65 920.91 920.91 1538.71 (Kelvin) 1538.71 1721.81 1731.71 1731.71 1913.54 2412.26 2412.27 3554.34 3640.73 3640.73 4981.95 5150.16 5150.16 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047611 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 57.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.041 3.091 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.126018D-21 -21.899569 -50.425620 Total V=0 0.214030D+11 10.330475 23.786797 Vib (Bot) 0.960259D-32 -32.017611 -73.723275 Vib (Bot) 1 0.728245D+00 -0.137723 -0.317118 Vib (V=0) 0.163092D+01 0.212432 0.489142 Vib (V=0) 1 0.138337D+01 0.140938 0.324522 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192885D+04 3.285300 7.564682 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000114586 0.000039849 2 1 -0.000099235 0.000057293 0.000039849 3 1 0.000099235 0.000057293 0.000039849 4 1 0.000000000 0.000098135 -0.000051422 5 1 -0.000084987 -0.000049067 -0.000051422 6 1 0.000084987 -0.000049067 -0.000051422 7 5 0.000000000 0.000000000 -0.000021106 8 7 0.000000000 0.000000000 0.000055825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114586 RMS 0.000059351 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 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12363 0.14028 Eigenvalues --- 0.14028 0.19819 0.30431 0.50812 0.50812 Eigenvalues --- 0.61180 0.94707 0.94707 Angle between quadratic step and forces= 45.37 degrees. ClnCor: largest displacement from symmetrization is 2.75D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 7. TrRot= 0.000000 0.000000 0.000007 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 2.21287 -0.00011 0.00000 -0.00050 -0.00050 2.21238 Z1 -2.34650 0.00004 0.00000 0.00051 0.00052 -2.34599 X2 1.91641 -0.00010 0.00000 -0.00043 -0.00043 1.91597 Y2 -1.10644 0.00006 0.00000 0.00025 0.00025 -1.10619 Z2 -2.34650 0.00004 0.00000 0.00051 0.00052 -2.34599 X3 -1.91641 0.00010 0.00000 0.00043 0.00043 -1.91597 Y3 -1.10644 0.00006 0.00000 0.00025 0.00025 -1.10619 Z3 -2.34650 0.00004 0.00000 0.00051 0.00052 -2.34599 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 -1.79669 0.00010 0.00000 0.00016 0.00016 -1.79654 Z4 2.07259 -0.00005 0.00000 -0.00057 -0.00056 2.07203 X5 1.55598 -0.00008 0.00000 -0.00014 -0.00014 1.55585 Y5 0.89835 -0.00005 0.00000 -0.00008 -0.00008 0.89827 Z5 2.07259 -0.00005 0.00000 -0.00057 -0.00056 2.07203 X6 -1.55598 0.00008 0.00000 0.00014 0.00014 -1.55585 Y6 0.89835 -0.00005 0.00000 -0.00008 -0.00008 0.89827 Z6 2.07259 -0.00005 0.00000 -0.00057 -0.00056 2.07203 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 -1.77038 -0.00002 0.00000 0.00040 0.00041 -1.76997 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 1.38195 0.00006 0.00000 -0.00027 -0.00027 1.38168 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.711282D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RB3LYP|6-31G(d,p)|B1H6N1|WLL12|16- Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 frequenc y||0,1|H,-0.0000000027,1.17100278,-1.24171504|H,1.0141181567,-0.585501 3877,-1.24171504|H,-1.014118154,-0.5855013923,-1.24171504|H,0.00000000 22,-0.9507688,1.09676834|H,0.8233899328,0.4753844019,1.09676834|H,-0.8 23389935,0.4753843981,1.09676834|B,0.,0.,-0.93684383|N,0.,0.,0.7312941 7||Version=EM64W-G09RevD.01|State=1-A1|HF=-83.2246901|RMSD=5.643e-009| RMSF=5.935e-005|ZeroPoint=0.0700703|Thermal=0.0739099|Dipole=0.,0.,2.1 893411|DipoleDeriv=-0.1045855,0.,0.,0.,-0.4051338,0.0880565,0.,-0.0138 51,-0.196495,-0.3300117,0.1301317,0.0762355,0.1301442,-0.1797201,-0.04 40154,-0.0120081,0.0069324,-0.1964778,-0.3300117,-0.1301317,-0.0762355 ,-0.1301442,-0.1797201,-0.0440154,0.0120081,0.0069324,-0.1964778,0.203 7966,0.,0.,0.,0.1719198,0.0372185,0.,0.0605494,0.166059,0.1798891,-0.0 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DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 16:00:29 2014.