Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5736. 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 10-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\djk111\Desktop\3rdyearlab\djk_NH3BH3_freq.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 -0.95078 -0.00122 1.09597 H 0.47433 0.82401 1.09597 H 0.47645 -0.82279 1.09597 H -0.58662 1.01364 -1.24155 H 1.17115 0.00121 -1.24155 H -0.58452 -1.01485 -1.24155 N 0. 0. 0.73103 B 0. 0. -0.93609 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 -0.950775 -0.001222 1.095968 2 1 0 0.474330 0.824006 1.095968 3 1 0 0.476446 -0.822785 1.095968 4 1 0 -0.586623 1.013637 -1.241551 5 1 0 1.171147 0.001212 -1.241551 6 1 0 -0.584524 -1.014849 -1.241551 7 7 0 0.000000 0.000000 0.731027 8 5 0 0.000000 0.000000 -0.936088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646792 0.000000 3 H 1.646793 1.646792 0.000000 4 H 2.574207 2.574019 3.156985 0.000000 5 H 3.156985 2.574206 2.574019 2.028487 0.000000 6 H 2.574019 3.156985 2.574207 2.028487 2.028487 7 N 1.018409 1.018409 1.018409 2.294047 2.294047 8 B 2.243485 2.243485 2.243486 1.210328 1.210328 6 7 8 6 H 0.000000 7 N 2.294047 0.000000 8 B 1.210328 1.667115 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.001222 -0.950775 1.095968 2 1 0 -0.824006 0.474329 1.095968 3 1 0 0.822784 0.476446 1.095968 4 1 0 -1.013637 -0.586623 -1.241551 5 1 0 -0.001212 1.171147 -1.241551 6 1 0 1.014849 -0.584524 -1.241551 7 7 0 0.000000 0.000000 0.731027 8 5 0 0.000000 0.000000 -0.936088 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4551486 17.5149556 17.5149556 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 40.4450529127 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= 8.40D-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=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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587087. 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) = -83.2246899693 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 canonical form, NReq=2557799. 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= 2.34D-01 1.57D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.92D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.75D-05. 7 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.34D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 3.41D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 85 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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41345 -6.67466 -0.94757 -0.54805 -0.54805 Alpha occ. eigenvalues -- -0.50385 -0.34683 -0.26692 -0.26692 Alpha virt. eigenvalues -- 0.02815 0.10582 0.10582 0.18591 0.22058 Alpha virt. eigenvalues -- 0.22058 0.24956 0.45512 0.45513 0.47853 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66846 0.78880 0.80138 Alpha virt. eigenvalues -- 0.80138 0.88752 0.95639 0.95639 0.99937 Alpha virt. eigenvalues -- 1.18484 1.18484 1.44171 1.54939 1.54939 Alpha virt. eigenvalues -- 1.66112 1.76056 1.76056 2.00500 2.08662 Alpha virt. eigenvalues -- 2.18089 2.18089 2.27055 2.27055 2.29472 Alpha virt. eigenvalues -- 2.44318 2.44318 2.44814 2.69137 2.69137 Alpha virt. eigenvalues -- 2.72388 2.90693 2.90693 3.03973 3.16391 Alpha virt. eigenvalues -- 3.21833 3.21833 3.40168 3.40168 3.63740 Alpha virt. eigenvalues -- 4.11373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418817 -0.021340 -0.021340 -0.001444 0.003408 -0.001446 2 H -0.021340 0.418817 -0.021340 -0.001446 -0.001444 0.003408 3 H -0.021340 -0.021340 0.418817 0.003408 -0.001446 -0.001444 4 H -0.001444 -0.001446 0.003408 0.766831 -0.020020 -0.020020 5 H 0.003408 -0.001444 -0.001446 -0.020020 0.766831 -0.020020 6 H -0.001446 0.003408 -0.001444 -0.020020 -0.020020 0.766831 7 N 0.338571 0.338571 0.338571 -0.027583 -0.027583 -0.027583 8 B -0.017583 -0.017583 -0.017583 0.417308 0.417308 0.417308 7 8 1 H 0.338571 -0.017583 2 H 0.338571 -0.017583 3 H 0.338571 -0.017583 4 H -0.027583 0.417308 5 H -0.027583 0.417308 6 H -0.027583 0.417308 7 N 6.475068 0.183188 8 B 0.183188 3.582386 Mulliken charges: 1 1 H 0.302357 2 H 0.302357 3 H 0.302357 4 H -0.117034 5 H -0.117034 6 H -0.117034 7 N -0.591222 8 B 0.035252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315850 8 B -0.315850 APT charges: 1 1 H 0.180820 2 H 0.180824 3 H 0.180824 4 H -0.235474 5 H -0.235472 6 H -0.235474 7 N -0.363574 8 B 0.527515 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178893 8 B -0.178904 Electronic spatial extent (au): = 117.9064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5663 Tot= 5.5663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5752 ZZ= -16.1159 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1802 YY= 0.1802 ZZ= -0.3604 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0058 YYY= -1.5932 ZZZ= 18.3883 XYY= 0.0058 XXY= 1.5932 XXZ= 8.1102 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1102 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3038 YYYY= -34.3038 ZZZZ= -106.6676 XXXY= 0.0000 XXXZ= -0.0034 YYYX= 0.0000 YYYZ= -0.7833 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4346 XXZZ= -23.5155 YYZZ= -23.5155 XXYZ= 0.7833 YYXZ= 0.0034 ZZXY= 0.0000 N-N= 4.044505291267D+01 E-N=-2.729761464626D+02 KE= 8.236712318312D+01 Exact polarizability: 24.112 0.000 24.111 0.000 0.000 22.942 Approx polarizability: 31.247 0.000 31.247 0.000 0.000 26.329 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 --- -0.1107 -0.0839 -0.0133 16.4522 16.4642 41.2577 Low frequencies --- 265.3888 634.4498 639.9117 Diagonal vibrational polarizability: 2.5473992 2.5473881 5.0085256 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 E Frequencies -- 265.3763 634.4498 639.9115 Red. masses -- 1.0078 4.9893 1.0452 Frc consts -- 0.0418 1.1833 0.2522 IR Inten -- 0.0000 13.8568 3.5282 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.00 0.00 0.00 0.00 0.36 0.21 0.00 0.00 2 1 -0.22 -0.39 0.00 0.00 0.00 0.36 0.18 0.02 0.51 3 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.18 -0.02 -0.51 4 1 -0.18 0.31 0.00 -0.03 -0.02 -0.29 0.12 -0.02 -0.40 5 1 0.36 0.00 0.00 0.00 0.03 -0.29 0.15 0.00 0.00 6 1 -0.18 -0.32 0.00 0.03 -0.02 -0.29 0.12 0.02 0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.00 0.00 4 5 6 E E E Frequencies -- 639.9131 1069.9630 1069.9633 Red. masses -- 1.0452 1.3349 1.3349 Frc consts -- 0.2522 0.9004 0.9004 IR Inten -- 3.5306 40.5343 40.5317 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.17 0.59 -0.13 0.00 0.01 0.00 -0.07 -0.45 2 1 0.02 0.20 -0.29 -0.08 -0.02 -0.39 -0.03 -0.11 0.22 3 1 -0.02 0.20 -0.30 -0.08 0.03 0.38 0.02 -0.11 0.23 4 1 -0.02 0.14 -0.23 0.07 -0.06 -0.54 -0.05 0.14 -0.33 5 1 0.00 0.11 0.46 0.17 0.00 -0.01 0.00 0.04 0.63 6 1 0.02 0.14 -0.23 0.07 0.05 0.55 0.06 0.14 -0.30 7 7 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 0.00 8 5 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 0.00 7 8 9 A E E Frequencies -- 1197.3226 1203.8849 1203.8853 Red. masses -- 1.1456 1.0608 1.0608 Frc consts -- 0.9676 0.9059 0.9059 IR Inten -- 108.7872 3.4906 3.4915 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 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 0.00 0.01 -0.02 0.01 -0.01 -0.01 4 1 -0.15 -0.09 0.55 0.10 -0.40 0.24 -0.38 0.52 0.15 5 1 0.00 0.17 0.55 0.75 0.01 0.01 0.03 -0.13 -0.28 6 1 0.15 -0.09 0.55 0.07 0.37 -0.25 0.39 0.54 0.13 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A E E Frequencies -- 1328.9533 1676.2499 1676.2500 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2271 1.7474 1.7474 IR Inten -- 113.9809 27.5753 27.5752 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.21 0.53 0.75 0.00 0.01 0.01 -0.15 -0.29 2 1 0.18 -0.11 0.53 0.07 0.38 -0.25 0.39 0.53 0.14 3 1 -0.18 -0.11 0.53 0.08 -0.40 0.25 -0.39 0.52 0.15 4 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 5 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 7 7 0.00 0.00 -0.11 -0.06 0.00 0.00 0.00 -0.06 0.00 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A E E Frequencies -- 2468.7136 2528.3950 2528.3955 Red. masses -- 1.0219 1.1176 1.1176 Frc consts -- 3.6694 4.2094 4.2094 IR Inten -- 67.3779 231.5793 231.5500 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 -0.48 -0.28 -0.15 0.58 0.35 0.19 0.34 0.18 0.11 5 1 0.00 0.56 -0.15 -0.01 0.00 0.00 0.00 0.78 -0.22 6 1 0.48 -0.28 -0.15 0.58 -0.34 -0.19 -0.35 0.18 0.11 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 0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A E E Frequencies -- 3464.5138 3581.7078 3581.7082 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2626 8.2547 8.2547 IR Inten -- 2.5244 28.0854 28.0855 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 -0.18 0.00 0.76 -0.28 -0.02 0.00 0.00 2 1 0.48 -0.27 -0.18 -0.34 0.18 0.14 0.57 -0.34 -0.24 3 1 -0.47 -0.27 -0.18 0.33 0.18 0.14 0.57 0.34 0.25 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 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 7 0.00 0.00 0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 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 -- 24.56929 103.04001 103.04001 X 0.00000 -0.19408 0.98099 Y 0.00000 0.98099 0.19408 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52529 0.84058 0.84058 Rotational constants (GHZ): 73.45515 17.51496 17.51496 Zero-point vibrational energy 183983.0 (Joules/Mol) 43.97299 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 381.82 912.83 920.69 920.69 1539.44 (Kelvin) 1539.44 1722.68 1732.12 1732.12 1912.06 2411.75 2411.75 3551.92 3637.79 3637.79 4984.66 5153.27 5153.27 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073915 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047617 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.177073 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 11.999 57.336 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.605 6.037 3.092 Vibration 1 0.671 1.737 1.626 Q Log10(Q) Ln(Q) Total Bot 0.125297D-21 -21.902058 -50.431352 Total V=0 0.213960D+11 10.330332 23.786469 Vib (Bot) 0.955589D-32 -32.019729 -73.728150 Vib (Bot) 1 0.729959D+00 -0.136702 -0.314767 Vib (V=0) 0.163178D+01 0.212661 0.489671 Vib (V=0) 1 0.138478D+01 0.141382 0.325543 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192720D+04 3.284927 7.563825 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000014723 0.000001164 0.000053072 2 1 0.000008427 0.000012374 0.000053267 3 1 0.000006411 -0.000013539 0.000053268 4 1 0.000110117 -0.000188469 0.000081933 5 1 -0.000218593 -0.000000966 0.000081985 6 1 0.000108438 0.000189440 0.000081937 7 7 -0.000000027 -0.000000002 -0.000056739 8 5 -0.000000051 -0.000000003 -0.000348722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000348722 RMS 0.000111282 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 --- 0.00269 0.01763 0.01763 0.04257 0.05837 Eigenvalues --- 0.05837 0.08915 0.08915 0.12372 0.14024 Eigenvalues --- 0.14024 0.19838 0.30468 0.50740 0.50740 Eigenvalues --- 0.61232 0.94828 0.94828 Angle between quadratic step and forces= 33.12 degrees. ClnCor: largest displacement from symmetrization is 4.58D-06 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 8. TrRot= 0.000000 0.000000 -0.000167 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.79670 -0.00001 0.00000 0.00017 0.00017 -1.79654 Y1 -0.00231 0.00000 0.00000 0.00013 0.00013 -0.00218 Z1 2.07108 0.00005 0.00000 0.00078 0.00061 2.07169 X2 0.89635 0.00001 0.00000 0.00003 0.00003 0.89638 Y2 1.55715 0.00001 0.00000 -0.00021 -0.00021 1.55693 Z2 2.07108 0.00005 0.00000 0.00078 0.00061 2.07169 X3 0.90035 0.00001 0.00000 -0.00020 -0.00020 0.90016 Y3 -1.55484 -0.00001 0.00000 0.00008 0.00008 -1.55476 Z3 2.07108 0.00005 0.00000 0.00078 0.00061 2.07169 X4 -1.10856 0.00011 0.00000 0.00030 0.00030 -1.10826 Y4 1.91550 -0.00019 0.00000 -0.00072 -0.00072 1.91478 Z4 -2.34619 0.00008 0.00000 0.00004 -0.00013 -2.34632 X5 2.21315 -0.00022 0.00000 -0.00077 -0.00077 2.21237 Y5 0.00229 0.00000 0.00000 0.00010 0.00010 0.00239 Z5 -2.34619 0.00008 0.00000 0.00004 -0.00013 -2.34632 X6 -1.10459 0.00011 0.00000 0.00048 0.00048 -1.10411 Y6 -1.91779 0.00019 0.00000 0.00062 0.00062 -1.91717 Z6 -2.34619 0.00008 0.00000 0.00004 -0.00013 -2.34632 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 1.38144 -0.00006 0.00000 0.00007 -0.00010 1.38135 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 -1.76895 -0.00035 0.00000 -0.00118 -0.00135 -1.77030 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-5.205619D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP68|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DJK111| 10-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NH3BH3 frequ ency||0,1|H,-0.950775,-0.001222,1.095968|H,0.4743293484,0.8240062681,1 .095968|H,0.4764458183,-0.8227844347,1.095968|H,-0.586623,1.013637,-1. 241551|H,1.1711470237,0.0012118852,-1.241551|H,-0.584523857,-1.0148490 519,-1.241551|N,0.0000000556,-0.0000000556,0.731027|B,0.0000000556,-0. 0000000556,-0.936088||Version=EM64W-G09RevD.01|State=1-A|HF=-83.22469| RMSD=5.582e-009|RMSF=1.113e-004|ZeroPoint=0.0700754|Thermal=0.0739147| Dipole=0.,0.,2.1899436|DipoleDeriv=0.1721913,-0.0000411,0.0371895,-0.0 000385,0.2038548,0.0000401,0.0603687,0.0000755,0.1664128,0.1959738,-0. 0136907,-0.0185582,-0.0136882,0.1800727,-0.0322253,-0.030114,-0.052308 7,0.166425,0.195905,0.0137279,-0.0186277,0.0137304,0.1801415,0.0321852 ,-0.0302447,0.0522333,0.1664249,-0.1800973,0.1303872,-0.0441468,0.1303 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715,0.00013726,-0.08603378,-0.05579442,-0.09691377,-0.08603345,-0.0560 3214,0.09677652,-0.08603346,-0.00078295,0.00135447,-0.01413904,0.00156 583,0.00000114,-0.01413848,-0.00078098,-0.00135559,-0.01413904,-0.0000 0255,0.,0.35767126,0.00196946,-0.00000074,0.02329465,0.00104069,0.0005 3401,-0.01162225,0.00104214,-0.00053801,-0.01167240,-0.07594080,0.0682 3654,-0.01649891,-0.19383390,-0.00016662,0.03292182,-0.07564853,-0.068 06355,-0.01642198,-0.05340999,-0.00000169,-0.00000258,0.39478141,0.000 00242,0.00073197,0.00002896,0.00053719,0.00166112,-0.02018807,-0.00053 486,0.00165967,0.02015911,0.06823231,-0.15434103,0.02848852,-0.0001708 6,-0.03644828,0.00004442,-0.06806781,-0.15463330,-0.02853293,0.0000016 7,-0.05341154,-0.00000003,0.,0.39478056,0.00270243,0.00000393,-0.00490 147,-0.00134792,-0.00234243,-0.00490139,-0.00135472,0.00233850,-0.0049 0138,-0.02071077,0.03577499,-0.04203102,0.04133542,0.00004882,-0.04203 193,-0.02062623,-0.03582381,-0.04203102,0.00000285,-0.00000001,-0.0571 5461,0.00000075,0.,0.19795283||0.00001472,-0.00000116,-0.00005307,-0.0 0000843,-0.00001237,-0.00005327,-0.00000641,0.00001354,-0.00005327,-0. 00011012,0.00018847,-0.00008193,0.00021859,0.00000097,-0.00008198,-0.0 0010844,-0.00018944,-0.00008194,0.00000003,0.,0.00005674,0.00000005,0. ,0.00034872|||@ I think that all right-thinking people in this country are sick and tired of being told that ordinary, decent people are fed up in this country with being sick and tired. I'm certainly not! But I'm sick and tired of being told that I am! -- Monty Python Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 10 22:13:39 2013.