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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 11-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\abc08\Desktop\3rdyearlab\module2\nh3bh3\alexcook_nh3bh3_fr eq.chk ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- nh3bh3_freq ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -4.94348 1.20291 -0.00004 H -4.94356 -0.22328 -0.82339 H -4.94357 -0.22325 0.82337 H -2.60492 -0.91876 0.00003 H -2.60511 0.83776 -1.01411 H -2.60512 0.8378 1.01408 N -4.57806 0.25212 -0.00001 B -2.90992 0.2522 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -4.943481 1.202905 -0.000035 2 1 0 -4.943560 -0.223280 -0.823386 3 1 0 -4.943572 -0.223248 0.823372 4 1 0 -2.604916 -0.918758 0.000029 5 1 0 -2.605105 0.837756 -1.014108 6 1 0 -2.605122 0.837803 1.014085 7 7 0 -4.578059 0.252123 -0.000014 8 5 0 -2.909920 0.252195 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646788 0.000000 3 H 1.646788 1.646758 0.000000 4 H 3.157585 2.575065 2.575061 0.000000 5 H 2.574817 2.574984 3.157608 2.028254 0.000000 6 H 2.574813 3.157608 2.574985 2.028254 2.028193 7 N 1.018587 1.018597 1.018598 2.294397 2.294319 8 B 2.244821 2.244935 2.244934 1.210024 1.210045 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668139 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4667006 17.4986332 17.4984916 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4345744181 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246903207 A.U. after 11 cycles Convg = 0.6363D-08 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2497791. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.07D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54785 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26700 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18566 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76066 1.76069 2.00514 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90644 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40166 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766706 -0.020035 -0.020035 5 H -0.001438 -0.001439 0.003400 -0.020035 0.766738 -0.020045 6 H -0.001438 0.003400 -0.001439 -0.020035 -0.020045 0.766738 7 N 0.338493 0.338483 0.338483 -0.027543 -0.027549 -0.027549 8 B -0.017534 -0.017532 -0.017532 0.417344 0.417340 0.417340 7 8 1 H 0.338493 -0.017534 2 H 0.338483 -0.017532 3 H 0.338483 -0.017532 4 H -0.027543 0.417344 5 H -0.027549 0.417340 6 H -0.027549 0.417340 7 N 6.475974 0.182831 8 B 0.182831 3.582046 Mulliken atomic charges: 1 1 H 0.302282 2 H 0.302272 3 H 0.302272 4 H -0.116959 5 H -0.116971 6 H -0.116971 7 N -0.591623 8 B 0.035698 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315203 8 B -0.315203 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180611 2 H 0.180590 3 H 0.180590 4 H -0.235377 5 H -0.235413 6 H -0.235412 7 N -0.363408 8 B 0.527819 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N 0.178383 8 B -0.178383 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1041.3899 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= -0.0003 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.7042 YY= -15.5749 ZZ= -15.5751 XY= -1.4020 XZ= 0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 28.1861 YY= -14.0930 ZZ= -14.0932 XY= -1.4020 XZ= 0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.5312 YYY= -10.1918 ZZZ= 0.0003 XYY= 51.4506 XXY= 6.7284 XXZ= -0.0008 XZZ= 51.8051 YZZ= -5.5198 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= 13.1288 YYYY= -38.6343 ZZZZ= -34.2962 XXXY= -20.0296 XXXZ= 0.0029 YYYX= 32.1957 YYYZ= 0.0000 ZZZX= -0.0012 ZZZY= 0.0001 XXYY= -189.9134 XXZZ= -191.6137 YYZZ= -13.2255 XXYZ= -0.0003 YYXZ= 0.0002 ZZXY= 19.9724 N-N= 4.043457441810D+01 E-N=-2.729557725797D+02 KE= 8.236639875042D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.111 Approx polarizability: 26.342 0.000 31.244 0.000 0.000 31.244 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0005 0.0012 0.0015 18.5329 23.7785 41.0366 Low frequencies --- 266.2888 632.2326 639.8278 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.2801 632.2325 639.8278 Red. masses -- 1.0078 4.9939 1.0453 Frc consts -- 0.0421 1.1761 0.2521 IR Inten -- 0.0000 14.0030 3.5517 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.37 0.01 0.00 0.58 0.17 0.00 2 1 0.00 -0.39 0.22 0.35 0.00 0.00 -0.30 0.20 -0.02 3 1 0.00 0.39 0.22 0.35 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 -0.28 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.01 0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.01 -0.03 -0.23 0.14 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 639.9398 1069.2381 1069.5996 Red. masses -- 1.0452 1.3349 1.3342 Frc consts -- 0.2522 0.8992 0.8993 IR Inten -- 3.5401 40.5830 40.4671 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.21 0.00 0.00 0.13 -0.45 -0.07 0.00 2 1 -0.51 -0.02 0.18 -0.39 -0.03 0.08 0.22 -0.11 0.03 3 1 0.51 0.01 0.18 0.39 0.03 0.08 0.22 -0.11 -0.03 4 1 0.00 0.00 0.16 0.00 0.00 -0.17 0.63 0.04 0.00 5 1 0.40 0.02 0.12 -0.54 -0.06 -0.07 -0.31 0.14 0.06 6 1 -0.40 -0.02 0.12 0.54 0.06 -0.07 -0.31 0.14 -0.06 7 7 0.00 0.00 -0.05 0.00 0.00 -0.11 0.00 0.11 0.00 8 5 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 -0.14 0.00 7 8 9 A A A Frequencies -- 1196.7206 1203.7157 1203.7263 Red. masses -- 1.1450 1.0607 1.0613 Frc consts -- 0.9662 0.9055 0.9060 IR Inten -- 108.6658 3.4543 3.8521 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.53 0.17 0.00 0.01 0.00 0.75 -0.31 -0.14 0.02 5 1 0.55 -0.06 0.17 -0.25 0.37 0.08 0.11 0.54 0.38 6 1 0.55 -0.06 -0.17 0.24 -0.40 0.10 0.12 0.53 -0.37 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.01 -0.07 0.00 10 11 12 A A A Frequencies -- 1329.7768 1676.4601 1676.5833 Red. masses -- 1.1793 1.0556 1.0555 Frc consts -- 1.2286 1.7480 1.7480 IR Inten -- 113.6811 27.5776 27.5167 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.53 -0.39 0.25 -0.39 0.07 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.08 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2470.4079 2530.4291 2530.4589 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2164 4.2163 IR Inten -- 67.2330 231.3705 231.2847 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 1 -0.15 0.56 0.00 0.01 -0.05 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.36 0.60 0.10 0.16 -0.31 6 1 -0.15 -0.28 -0.48 0.18 0.33 0.56 0.12 0.20 0.38 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.01 -0.10 0.00 -0.10 -0.01 16 17 18 A A A Frequencies -- 3462.6256 3579.4842 3579.5801 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2549 8.2442 8.2446 IR Inten -- 2.5124 27.9228 27.9419 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 0.01 -0.02 -0.02 -0.28 0.76 0.00 2 1 -0.18 -0.27 -0.47 0.24 0.33 0.56 0.15 0.19 0.35 3 1 -0.18 -0.27 0.48 -0.25 -0.34 0.58 0.14 0.17 -0.32 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 7 0.04 0.00 0.00 0.00 0.00 -0.08 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 ------------------- - 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 -- 24.56543 103.13612 103.13696 X 1.00000 -0.00005 -0.00001 Y 0.00005 1.00000 0.00016 Z 0.00001 -0.00016 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52584 0.83980 0.83979 Rotational constants (GHZ): 73.46670 17.49863 17.49849 Zero-point vibrational energy 183968.2 (Joules/Mol) 43.96946 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.12 909.64 920.57 920.73 1538.39 (Kelvin) 1538.91 1721.81 1731.88 1731.89 1913.25 2412.05 2412.23 3554.36 3640.72 3640.76 4981.94 5150.07 5150.21 Zero-point correction= 0.070070 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074853 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154621 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.003 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.601 6.041 3.090 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.378050D-21 -21.422451 -49.327016 Total V=0 0.641727D+11 10.807350 24.884844 Vib (Bot) 0.960250D-32 -32.017616 -73.723284 Vib (Bot) 1 0.727151D+00 -0.138375 -0.318621 Vib (V=0) 0.162999D+01 0.212186 0.488576 Vib (V=0) 1 0.138247D+01 0.140655 0.323870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578657D+04 3.762421 8.663295 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000053514 -0.000096417 -0.000000029 2 1 0.000050733 0.000050573 0.000084515 3 1 0.000050861 0.000050844 -0.000085003 4 1 -0.000041502 0.000113017 0.000000038 5 1 -0.000039059 -0.000059503 0.000099233 6 1 -0.000038986 -0.000059410 -0.000098930 7 7 -0.000056599 0.000001602 0.000000592 8 5 0.000021037 -0.000000706 -0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113017 RMS 0.000059416 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 0.01762 0.01763 0.04247 0.05833 Eigenvalues --- 0.05836 0.08907 0.08909 0.12362 0.14025 Eigenvalues --- 0.14030 0.19816 0.30431 0.50811 0.50813 Eigenvalues --- 0.61179 0.94703 0.94708 Angle between quadratic step and forces= 45.46 degrees. Linear search not attempted -- first point. TrRot= -0.000007 0.000003 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -9.34183 0.00005 0.00000 0.00059 0.00058 -9.34124 Y1 2.27316 -0.00010 0.00000 -0.00015 -0.00016 2.27301 Z1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 X2 -9.34197 0.00005 0.00000 0.00057 0.00056 -9.34141 Y2 -0.42194 0.00005 0.00000 0.00008 0.00008 -0.42186 Z2 -1.55597 0.00008 0.00000 0.00013 0.00013 -1.55584 X3 -9.34200 0.00005 0.00000 0.00056 0.00056 -9.34144 Y3 -0.42188 0.00005 0.00000 0.00008 0.00008 -0.42180 Z3 1.55595 -0.00009 0.00000 -0.00013 -0.00013 1.55582 X4 -4.92258 -0.00004 0.00000 -0.00050 -0.00051 -4.92309 Y4 -1.73620 0.00011 0.00000 0.00050 0.00051 -1.73570 Z4 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 X5 -4.92293 -0.00004 0.00000 -0.00051 -0.00052 -4.92346 Y5 1.58313 -0.00006 0.00000 -0.00025 -0.00025 1.58288 Z5 -1.91639 0.00010 0.00000 0.00043 0.00043 -1.91596 X6 -4.92297 -0.00004 0.00000 -0.00051 -0.00052 -4.92349 Y6 1.58322 -0.00006 0.00000 -0.00026 -0.00025 1.58296 Z6 1.91634 -0.00010 0.00000 -0.00042 -0.00042 1.91592 X7 -8.65128 -0.00006 0.00000 0.00027 0.00026 -8.65101 Y7 0.47644 0.00000 0.00000 -0.00001 -0.00001 0.47644 Z7 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 X8 -5.49895 0.00002 0.00000 -0.00041 -0.00041 -5.49937 Y8 0.47658 0.00000 0.00000 0.00001 0.00001 0.47658 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.715239D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP78|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ABC08|11-Oct-2012|0| |# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||nh3bh3_freq||0,1|H, -4.943481,1.202905,-0.000035|H,-4.94356,-0.22328,-0.823386|H,-4.943572 ,-0.223248,0.823372|H,-2.604916,-0.918758,0.000029|H,-2.605105,0.83775 6,-1.014108|H,-2.605122,0.837803,1.014085|N,-4.578059,0.252123,-0.0000 14|B,-2.90992,0.252195,0.||Version=EM64W-G09RevC.01|HF=-83.2246903|RMS D=6.363e-009|RMSF=5.942e-005|ZeroPoint=0.0700698|Thermal=0.0739091|Dip ole=-2.1893456,-0.0001243,-0.0000167|DipoleDeriv=0.1661026,0.0605089,- 0.0000016,0.0371977,0.1719315,0.0000009,-0.0000012,0.0000012,0.2037991 ,0.1660586,-0.0302865,-0.0524416,-0.0186157,0.1958289,-0.0138126,-0.03 22357,-0.0137991,0.1798816,0.1660574,-0.0302846,0.0524428,-0.0186146,0 .19583,0.0138117,0.0322364,0.0137981,0.1798816,-0.1964945,-0.0137898,- 0.0000004,0.0880838,-0.4050928,0.0000076,-0.0000029,0.0000068,-0.10454 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Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 11 18:28:24 2012.