Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2724. 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=\\icnas1.cc.ic.ac.uk\sk5812\3rd year labs inorganic\nbo\NH3BH3_OPT1_c3v.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conver=9 -------------------------------------------------------------------- 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=2,6=9,38=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 optimisation frequency ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. -1.17072 -1.24145 H -1.01388 0.58536 -1.24145 H 1.01388 0.58536 -1.24145 H 0. 0.95068 1.09647 H -0.82331 -0.47534 1.09647 H 0.82331 -0.47534 1.09647 B 0. 0. -0.93655 N 0. 0. 0.7311 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 -1.170723 -1.241446 2 1 0 -1.013876 0.585362 -1.241446 3 1 0 1.013876 0.585362 -1.241446 4 1 0 0.000000 0.950675 1.096467 5 1 0 -0.823309 -0.475337 1.096467 6 1 0 0.823309 -0.475337 1.096467 7 5 0 0.000000 0.000000 -0.936552 8 7 0 0.000000 0.000000 0.731099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027752 0.000000 3 H 2.027752 2.027752 0.000000 4 H 3.156924 2.574342 2.574342 0.000000 5 H 2.574342 2.574342 3.156924 1.646617 0.000000 6 H 2.574342 3.156924 2.574342 1.646617 1.646618 7 B 1.209774 1.209774 1.209774 2.244315 2.244315 8 N 2.293802 2.293802 2.293802 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244315 0.000000 8 N 1.018468 1.667651 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 -1.170723 0.000000 -1.241446 2 1 0 0.585362 1.013876 -1.241446 3 1 0 0.585362 -1.013876 -1.241446 4 1 0 0.950675 0.000000 1.096467 5 1 0 -0.475337 0.823309 1.096467 6 1 0 -0.475337 -0.823309 1.096467 7 5 0 0.000000 0.000000 -0.936552 8 7 0 0.000000 0.000000 0.731099 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4934541 17.5078613 17.5078613 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 40.4433523397 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=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. 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=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246891059 A.U. after 12 cycles NFock= 12 Conv=0.37D-09 -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=2559269. 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= 6.99D-06 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.39D-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 1.30D-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 (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 -- -14.41340 -6.67453 -0.94747 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44167 1.54919 1.54919 Alpha virt. eigenvalues -- 1.66106 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29459 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 2.90680 2.90680 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21911 3.21911 3.40202 3.40202 3.63700 Alpha virt. eigenvalues -- 4.11360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766694 -0.020033 -0.020033 0.003406 -0.001442 -0.001442 2 H -0.020033 0.766694 -0.020033 -0.001442 -0.001442 0.003406 3 H -0.020033 -0.020033 0.766694 -0.001442 0.003406 -0.001442 4 H 0.003406 -0.001442 -0.001442 0.418941 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003406 -0.021357 0.418941 -0.021357 6 H -0.001442 0.003406 -0.001442 -0.021357 -0.021357 0.418941 7 B 0.417380 0.417380 0.417380 -0.017556 -0.017556 -0.017556 8 N -0.027574 -0.027574 -0.027574 0.338533 0.338533 0.338533 7 8 1 H 0.417380 -0.027574 2 H 0.417380 -0.027574 3 H 0.417380 -0.027574 4 H -0.017556 0.338533 5 H -0.017556 0.338533 6 H -0.017556 0.338533 7 B 3.582088 0.182992 8 N 0.182992 6.475534 Mulliken charges: 1 1 H -0.116955 2 H -0.116955 3 H -0.116955 4 H 0.302274 5 H 0.302274 6 H 0.302274 7 B 0.035449 8 N -0.591405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315417 8 N 0.315417 APT charges: 1 1 H -0.235329 2 H -0.235331 3 H -0.235331 4 H 0.180655 5 H 0.180655 6 H 0.180655 7 B 0.527352 8 N -0.363322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178638 8 N 0.178641 Electronic spatial extent (au): = 117.9129 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= -15.5735 YY= -15.5735 ZZ= -16.1087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.5916 YYY= 0.0000 ZZZ= 18.3849 XYY= -1.5916 XXY= 0.0000 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2849 YYYY= -34.2849 ZZZZ= -106.6713 XXXY= 0.0000 XXXZ= 0.7836 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4283 XXZZ= -23.5133 YYZZ= -23.5133 XXYZ= 0.0000 YYXZ= -0.7836 ZZXY= 0.0000 N-N= 4.044335233971D+01 E-N=-2.729744387780D+02 KE= 8.236813578052D+01 Exact polarizability: 24.102 0.000 24.102 0.000 0.000 22.943 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.331 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 --- -4.8743 -3.3287 -3.3183 0.0008 0.0163 0.1393 Low frequencies --- 263.3176 633.0895 638.4825 Diagonal vibrational polarizability: 2.5456250 2.5456216 5.0227143 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 -- 263.3176 633.0895 638.4825 Red. masses -- 1.0078 5.0019 1.0452 Frc consts -- 0.0412 1.1812 0.2510 IR Inten -- 0.0000 14.0041 3.5470 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.36 0.00 0.03 0.00 0.29 0.00 -0.15 0.00 2 1 -0.32 0.18 0.00 -0.02 -0.03 0.29 0.02 -0.12 -0.40 3 1 0.32 0.18 0.00 -0.02 0.03 0.29 -0.02 -0.12 0.40 4 1 0.00 -0.45 0.00 0.00 0.00 -0.36 0.00 -0.21 0.00 5 1 0.39 0.22 0.00 0.00 0.00 -0.36 -0.02 -0.18 0.51 6 1 -0.39 0.22 0.00 0.00 0.00 -0.36 0.02 -0.18 -0.51 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 -- 638.4827 1069.2029 1069.2030 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8990 0.8990 IR Inten -- 3.5478 40.5095 40.5088 Atom AN X Y Z X Y Z X Y Z 1 1 -0.11 0.00 0.46 0.00 -0.17 0.00 -0.04 0.00 0.63 2 1 -0.14 0.02 -0.23 0.06 -0.07 -0.55 -0.14 0.06 -0.31 3 1 -0.14 -0.02 -0.23 -0.06 -0.07 0.55 -0.14 -0.06 -0.31 4 1 -0.17 0.00 0.59 0.00 0.13 0.00 0.07 0.00 -0.45 5 1 -0.20 -0.02 -0.29 0.03 0.08 -0.39 0.11 0.03 0.22 6 1 -0.20 0.02 -0.29 -0.03 0.08 0.39 0.11 -0.03 0.22 7 5 0.03 0.00 0.00 0.00 0.14 0.00 0.14 0.00 0.00 8 7 0.05 0.00 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 7 8 9 A E E Frequencies -- 1196.2071 1203.5429 1203.5429 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9479 3.4677 3.4679 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.00 0.55 0.00 0.75 0.00 -0.13 0.00 0.28 2 1 0.09 0.15 0.55 -0.38 0.09 -0.24 0.53 -0.38 -0.14 3 1 0.09 -0.15 0.55 0.38 0.09 0.24 0.53 0.38 -0.14 4 1 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.01 0.00 0.02 -0.01 0.01 0.01 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 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 E E Frequencies -- 1328.8161 1676.0245 1676.0246 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6322 27.5646 27.5650 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 -0.01 4 1 -0.21 0.00 0.53 -0.15 0.00 0.29 0.00 0.75 0.00 5 1 0.11 -0.18 0.53 0.52 0.39 -0.14 0.39 0.08 0.25 6 1 0.11 0.18 0.53 0.52 -0.39 -0.14 -0.39 0.08 -0.25 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 A E E Frequencies -- 2471.9254 2532.0275 2532.0279 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6787 4.2216 4.2216 IR Inten -- 67.2058 231.2526 231.2467 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.00 0.15 0.00 -0.01 0.00 0.78 0.00 0.22 2 1 -0.28 -0.48 0.15 0.35 0.58 -0.19 0.18 0.35 -0.11 3 1 -0.28 0.48 0.15 -0.35 0.58 0.19 0.18 -0.35 -0.11 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 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 E E Frequencies -- 3464.1329 3581.1759 3581.1759 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5102 27.9559 27.9564 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 1 0.55 0.00 0.18 0.76 0.00 0.28 0.00 -0.02 0.00 5 1 -0.27 0.47 0.18 0.18 -0.34 -0.14 -0.34 0.57 0.25 6 1 -0.27 -0.47 0.18 0.18 0.34 -0.14 0.34 0.57 -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 -0.08 0.00 0.00 0.00 -0.08 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 -- 24.55649 103.08176 103.08176 X 0.00000 0.84126 -0.54063 Y 0.00000 0.54063 0.84126 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52713 0.84024 0.84024 Rotational constants (GHZ): 73.49345 17.50786 17.50786 Zero-point vibrational energy 183976.1 (Joules/Mol) 43.97134 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.85 910.87 918.63 918.63 1538.34 (Kelvin) 1538.34 1721.07 1731.63 1731.63 1911.87 2411.42 2411.42 3556.54 3643.02 3643.02 4984.11 5152.51 5152.51 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.047609 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.177080 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 57.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.606 6.052 3.112 Vibration 1 0.670 1.740 1.640 Q Log10(Q) Ln(Q) Total Bot 0.126283D-21 -21.898654 -50.423515 Total V=0 0.215043D+11 10.332525 23.791518 Vib (Bot) 0.962969D-32 -32.016388 -73.720457 Vib (Bot) 1 0.736423D+00 -0.132873 -0.305950 Vib (V=0) 0.163980D+01 0.214792 0.494576 Vib (V=0) 1 0.139012D+01 0.143053 0.329392 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192748D+04 3.284990 7.563969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000149 0.000001061 -0.000001607 2 1 0.000000843 -0.000000655 -0.000001613 3 1 -0.000000992 -0.000000397 -0.000001613 4 1 0.000000041 0.000001784 0.000001264 5 1 -0.000001570 -0.000000859 0.000001269 6 1 0.000001529 -0.000000931 0.000001269 7 5 0.000000000 -0.000000004 -0.000007954 8 7 0.000000000 0.000000001 0.000008984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008984 RMS 0.000002658 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 --- 0.00264 0.01755 0.01755 0.04252 0.05833 Eigenvalues --- 0.05833 0.08908 0.08908 0.12355 0.14021 Eigenvalues --- 0.14021 0.19818 0.30463 0.50867 0.50867 Eigenvalues --- 0.61220 0.94787 0.94787 Angle between quadratic step and forces= 51.18 degrees. ClnCor: largest displacement from symmetrization is 9.87D-08 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000002 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 0.00003 0.00003 0.00003 Y1 -2.21235 0.00000 0.00000 0.00001 0.00001 -2.21234 Z1 -2.34599 0.00000 0.00000 -0.00006 -0.00005 -2.34605 X2 -1.91595 0.00000 0.00000 -0.00001 -0.00001 -1.91596 Y2 1.10617 0.00000 0.00000 -0.00003 -0.00003 1.10614 Z2 -2.34599 0.00000 0.00000 -0.00006 -0.00005 -2.34605 X3 1.91595 0.00000 0.00000 -0.00002 -0.00002 1.91593 Y3 1.10617 0.00000 0.00000 0.00002 0.00002 1.10620 Z3 -2.34599 0.00000 0.00000 -0.00006 -0.00005 -2.34605 X4 0.00000 0.00000 0.00000 0.00004 0.00004 0.00004 Y4 1.79652 0.00000 0.00000 0.00000 0.00000 1.79652 Z4 2.07202 0.00000 0.00000 0.00005 0.00005 2.07208 X5 -1.55583 0.00000 0.00000 -0.00002 -0.00002 -1.55585 Y5 -0.89826 0.00000 0.00000 0.00003 0.00003 -0.89823 Z5 2.07202 0.00000 0.00000 0.00005 0.00005 2.07208 X6 1.55583 0.00000 0.00000 -0.00002 -0.00002 1.55581 Y6 -0.89826 0.00000 0.00000 -0.00003 -0.00003 -0.89829 Z6 2.07202 0.00000 0.00000 0.00005 0.00005 2.07208 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 -1.76983 -0.00001 0.00000 -0.00005 -0.00005 -1.76988 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 1.38158 0.00001 0.00000 0.00005 0.00005 1.38163 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-6.981376D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RB3LYP|6-31G(d,p)|B1H6N1|SK5812|16 -Oct-2014|0||# freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine s cf=conver=9||nh3bh3 optimisation frequency||0,1|H,0.,-1.170723,-1.2414 46|H,-1.013875955,0.5853616667,-1.241446|H,1.013875955,0.5853616667,-1 .241446|H,0.,0.950675,1.096467|H,-0.8233086045,-0.4753373333,1.096467| H,0.8233086045,-0.4753373333,1.096467|B,0.,0.0000001111,-0.936552|N,0. ,0.0000001111,0.731099||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246 891|RMSD=3.735e-010|RMSF=2.658e-006|ZeroPoint=0.0700728|Thermal=0.0739 172|Dipole=0.,0.,2.1893157|DipoleDeriv=-0.1044962,0.0000006,-0.0000009 ,0.0000004,-0.4051049,-0.0880329,-0.0000016,0.0138882,-0.1963857,-0.32 99583,0.1301666,-0.0762373,0.1301678,-0.1796492,0.0440175,0.012031,-0. 006943,-0.1963844,-0.3299574,-0.1301669,0.0762382,-0.1301686,-0.17965, 0.0440159,-0.0120295,-0.0069458,-0.1963844,0.2038356,-0.0000002,-0.000 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WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 16 17:13:30 2014.