Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4808. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\em1112\Chemistry\3rd Year\Labs\Computational\3rdyearla b\Ammonia-borane\ESM_NH3BH3_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq ub3lyp/6-31g(d,p) geom=connectivity integral=grid=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=-5,116=2,140=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; ------------------------ Ammonia borane frequency ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 H 1.04246 0.82101 -0.45143 H 1.00938 0.00002 0.97434 H 1.04246 -0.82102 -0.45141 N 0.65315 0. 0.00911 B -0.97201 0. -0.12695 H -1.40316 1.05386 0.24976 H -1.40316 -1.05386 0.24977 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 1.042459 0.821008 -0.451434 2 1 0 1.009378 0.000016 0.974344 3 1 0 1.042460 -0.821024 -0.451411 4 7 0 0.653150 0.000000 0.009105 5 5 0 -0.972006 -0.000001 -0.126952 6 1 0 -1.403159 1.053861 0.249761 7 1 0 -1.403160 -1.053859 0.249766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645590 0.000000 3 H 1.642032 1.645594 0.000000 4 N 1.018681 1.028875 1.018684 0.000000 5 B 2.199412 2.266878 2.199415 1.630841 0.000000 6 H 2.554788 2.730558 3.160362 2.323133 1.199346 7 H 3.160358 2.730569 2.554783 2.323133 1.199344 6 7 6 H 0.000000 7 H 2.107720 0.000000 Stoichiometry BH5N(2) Framework group C1[X(BH5N)] Deg. of freedom 15 Full point group C1 NOp 1 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 -1.042459 -0.821008 -0.451434 2 1 0 -1.009378 -0.000016 0.974344 3 1 0 -1.042460 0.821024 -0.451411 4 7 0 -0.653150 0.000000 0.009105 5 5 0 0.972006 0.000001 -0.126952 6 1 0 1.403159 -1.053861 0.249761 7 1 0 1.403160 1.053859 0.249766 --------------------------------------------------------------------- Rotational constants (GHZ): 96.6772794 20.0836572 18.6274853 Standard basis: 6-31G(d,p) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted basis functions of A symmetry. 55 basis functions, 91 primitive gaussians, 55 cartesian basis functions 9 alpha electrons 8 beta electrons nuclear repulsion energy 35.7573603271 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 SFac= 1.00D+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= 55 RedAO= T EigKep= 1.37D-02 NBF= 55 NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 55 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 = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in canonical form, NReq=3277317. 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(UB3LYP) = -82.5494420524 A.U. after 15 cycles NFock= 15 Conv=0.53D-09 -V/T= 2.0097 = 0.0000 = 0.0000 = 0.5000 = 0.7523 S= 0.5012 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7523, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 55 NBasis= 55 NAE= 9 NBE= 8 NFC= 0 NFV= 0 NROrb= 55 NOA= 9 NOB= 8 NVA= 46 NVB= 47 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 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=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 and R2 ints in memory in canonical form, NReq=3248546. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.29D-15 4.17D-09 XBig12= 4.05D+01 3.43D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.29D-15 4.17D-09 XBig12= 9.34D-01 3.19D-01. 21 vectors produced by pass 2 Test12= 3.29D-15 4.17D-09 XBig12= 1.37D-02 2.72D-02. 21 vectors produced by pass 3 Test12= 3.29D-15 4.17D-09 XBig12= 7.39D-05 1.66D-03. 21 vectors produced by pass 4 Test12= 3.29D-15 4.17D-09 XBig12= 1.96D-07 9.77D-05. 19 vectors produced by pass 5 Test12= 3.29D-15 4.17D-09 XBig12= 6.48D-10 7.00D-06. 3 vectors produced by pass 6 Test12= 3.29D-15 4.17D-09 XBig12= 1.02D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 3.29D-15 4.17D-09 XBig12= 1.93D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 130 with 24 vectors. Isotropic polarizability for W= 0.000000 23.36 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -14.41997 -6.68476 -0.95250 -0.55179 -0.54878 Alpha occ. eigenvalues -- -0.50502 -0.34283 -0.28021 -0.10804 Alpha virt. eigenvalues -- 0.02665 0.10000 0.10372 0.20091 0.22482 Alpha virt. eigenvalues -- 0.24495 0.45358 0.47105 0.48282 0.54417 Alpha virt. eigenvalues -- 0.66487 0.67677 0.75274 0.79568 0.79716 Alpha virt. eigenvalues -- 0.83932 0.96031 0.97408 1.19539 1.20145 Alpha virt. eigenvalues -- 1.33358 1.51737 1.51775 1.62214 1.71590 Alpha virt. eigenvalues -- 1.71615 2.00434 2.16923 2.19166 2.26103 Alpha virt. eigenvalues -- 2.28555 2.33385 2.33586 2.38046 2.57373 Alpha virt. eigenvalues -- 2.60638 2.73191 2.87865 2.89185 3.11711 Alpha virt. eigenvalues -- 3.16081 3.24064 3.35608 3.37458 3.59200 Alpha virt. eigenvalues -- 4.07995 Beta occ. eigenvalues -- -14.42016 -6.67558 -0.95107 -0.55109 -0.54450 Beta occ. eigenvalues -- -0.49085 -0.33228 -0.27387 Beta virt. eigenvalues -- 0.02310 0.04119 0.10335 0.10456 0.21453 Beta virt. eigenvalues -- 0.24281 0.26053 0.46084 0.48253 0.52924 Beta virt. eigenvalues -- 0.57351 0.67423 0.68110 0.76045 0.79717 Beta virt. eigenvalues -- 0.79885 0.84307 0.97156 0.98384 1.21534 Beta virt. eigenvalues -- 1.22338 1.35436 1.52727 1.55565 1.64353 Beta virt. eigenvalues -- 1.72735 1.74397 2.00739 2.17296 2.19265 Beta virt. eigenvalues -- 2.26161 2.29028 2.34145 2.34583 2.38805 Beta virt. eigenvalues -- 2.58203 2.61162 2.73458 2.88070 2.89435 Beta virt. eigenvalues -- 3.12048 3.16759 3.24624 3.36115 3.37605 Beta virt. eigenvalues -- 3.61678 4.08203 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.413525 -0.023368 -0.020989 0.341496 -0.018989 -0.001455 2 H -0.023368 0.489721 -0.023367 0.295096 -0.026184 -0.000909 3 H -0.020989 -0.023367 0.413525 0.341495 -0.018989 0.002951 4 N 0.341496 0.295096 0.341495 6.480498 0.172616 -0.029945 5 B -0.018989 -0.026184 -0.018989 0.172616 4.190946 0.415684 6 H -0.001455 -0.000909 0.002951 -0.029945 0.415684 0.735340 7 H 0.002951 -0.000909 -0.001456 -0.029945 0.415685 -0.020916 7 1 H 0.002951 2 H -0.000909 3 H -0.001456 4 N -0.029945 5 B 0.415685 6 H -0.020916 7 H 0.735339 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 H 0.002537 -0.004627 0.000302 0.007135 -0.005246 0.000108 2 H -0.004627 0.113870 -0.004627 -0.039825 -0.019807 -0.002500 3 H 0.000302 -0.004627 0.002537 0.007135 -0.005246 -0.000102 4 N 0.007135 -0.039825 0.007135 0.019850 -0.029355 0.002088 5 B -0.005246 -0.019807 -0.005246 -0.029355 1.143592 -0.000260 6 H 0.000108 -0.002500 -0.000102 0.002088 -0.000260 -0.047067 7 H -0.000102 -0.002500 0.000108 0.002088 -0.000260 0.001365 7 1 H -0.000102 2 H -0.002500 3 H 0.000108 4 N 0.002088 5 B -0.000260 6 H 0.001365 7 H -0.047067 Mulliken charges and spin densities: 1 2 1 H 0.306829 0.000108 2 H 0.289920 0.039985 3 H 0.306829 0.000108 4 N -0.571312 -0.030883 5 B -0.130770 1.083417 6 H -0.100749 -0.046368 7 H -0.100748 -0.046368 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 4 N 0.332267 0.009318 5 B -0.332267 0.990682 APT charges: 1 1 H 0.195082 2 H 0.049042 3 H 0.195082 4 N -0.192026 5 B 0.119119 6 H -0.183150 7 H -0.183149 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 N 0.247181 5 B -0.247181 Electronic spatial extent (au): = 105.3156 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6052 Y= 0.0000 Z= 0.5155 Tot= 5.6288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0942 YY= -14.6452 ZZ= -14.9819 XY= 0.0000 XZ= 0.6276 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8538 YY= 0.5953 ZZ= 0.2585 XY= 0.0000 XZ= 0.6276 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.9736 YYY= 0.0001 ZZZ= 3.2211 XYY= -7.9613 XXY= 0.0000 XXZ= 0.6182 XZZ= -7.8312 YZZ= -0.0001 YYZ= -0.5968 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -104.0864 YYYY= -34.0208 ZZZZ= -24.4037 XXXY= 0.0000 XXXZ= 1.8144 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 1.0263 ZZZY= 0.0000 XXYY= -22.7720 XXZZ= -21.4095 YYZZ= -9.7769 XXYZ= 0.0000 YYXZ= 1.7036 ZZXY= 0.0000 N-N= 3.575736032714D+01 E-N=-2.622687066770D+02 KE= 8.175265739733D+01 Exact polarizability: 27.481 0.000 23.648 -0.790 0.000 18.952 Approx polarizability: 30.919 0.000 29.804 -0.926 0.000 24.594 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 H(1) 0.00270 12.08467 4.31211 4.03101 2 H(1) 0.01993 89.09947 31.79290 29.72038 3 H(1) 0.00270 12.08354 4.31171 4.03064 4 N(14) 0.02606 8.41853 3.00394 2.80812 5 B(11) 0.18396 263.86458 94.15344 88.01575 6 H(1) -0.00582 -25.99525 -9.27575 -8.67108 7 H(1) -0.00582 -25.99521 -9.27574 -8.67107 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.014033 -0.006037 -0.007996 2 Atom 0.010167 -0.007322 -0.002846 3 Atom 0.014033 -0.006036 -0.007996 4 Atom 0.007603 -0.000786 -0.006817 5 Atom -0.216972 -0.209047 0.426019 6 Atom -0.029178 0.017499 0.011680 7 Atom -0.029178 0.017498 0.011680 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.010279 -0.002069 0.000379 2 Atom 0.000000 -0.007057 0.000000 3 Atom -0.010279 -0.002069 -0.000379 4 Atom 0.000000 0.001185 0.000000 5 Atom 0.000000 -0.029065 -0.000002 6 Atom -0.024453 0.004357 -0.014783 7 Atom 0.024453 0.004357 0.014783 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0108 -5.789 -2.066 -1.931 -0.3794 0.8406 -0.3866 1 H(1) Bbb -0.0076 -4.071 -1.453 -1.358 -0.0930 0.3811 0.9199 Bcc 0.0185 9.860 3.518 3.289 0.9206 0.3849 -0.0664 Baa -0.0073 -3.906 -1.394 -1.303 0.0000 1.0000 0.0000 2 H(1) Bbb -0.0059 -3.168 -1.130 -1.057 0.4013 0.0000 0.9159 Bcc 0.0133 7.075 2.524 2.360 0.9159 0.0000 -0.4013 Baa -0.0108 -5.789 -2.066 -1.931 0.3794 0.8406 0.3866 3 H(1) Bbb -0.0076 -4.071 -1.453 -1.358 -0.0930 -0.3811 0.9199 Bcc 0.0185 9.860 3.518 3.289 0.9206 -0.3849 -0.0664 Baa -0.0069 -0.267 -0.095 -0.089 -0.0813 -0.0001 0.9967 4 N(14) Bbb -0.0008 -0.030 -0.011 -0.010 0.0000 1.0000 0.0001 Bcc 0.0077 0.297 0.106 0.099 0.9967 0.0000 0.0813 Baa -0.2183 -37.373 -13.336 -12.466 0.9990 0.0000 0.0451 5 B(11) Bbb -0.2090 -35.792 -12.771 -11.939 0.0000 1.0000 0.0000 Bcc 0.4273 73.165 26.107 24.405 -0.0451 0.0000 0.9990 Baa -0.0397 -21.188 -7.560 -7.068 0.9153 0.4010 0.0377 6 H(1) Bbb 0.0025 1.357 0.484 0.453 -0.2366 0.4594 0.8561 Bcc 0.0372 19.831 7.076 6.615 -0.3260 0.7926 -0.5154 Baa -0.0397 -21.188 -7.560 -7.068 0.9153 -0.4010 0.0377 7 H(1) Bbb 0.0025 1.357 0.484 0.453 -0.2366 -0.4594 0.8561 Bcc 0.0372 19.831 7.076 6.615 0.3260 0.7925 0.5154 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8056 -0.9975 -0.0012 0.0005 0.0013 6.3547 Low frequencies --- 238.8550 594.2590 651.4512 Diagonal vibrational polarizability: 3.0218827 2.7840589 2.0994270 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 -- 238.8547 594.2590 651.4512 Red. masses -- 1.0171 1.2630 1.0360 Frc consts -- 0.0342 0.2628 0.2590 IR Inten -- 1.1705 12.4699 2.9496 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.22 -0.34 -0.24 -0.01 0.15 -0.48 0.17 0.02 2 1 0.00 -0.39 0.00 0.44 0.00 0.11 0.00 0.23 0.00 3 1 0.06 0.22 0.34 -0.24 0.01 0.15 0.48 0.17 -0.02 4 7 0.00 0.00 0.00 -0.06 0.00 -0.03 0.00 -0.04 0.00 5 5 0.00 -0.03 0.00 0.11 0.00 -0.09 0.00 -0.02 0.00 6 1 0.02 0.15 0.48 -0.16 0.08 0.52 0.42 0.13 -0.10 7 1 -0.02 0.15 -0.48 -0.16 -0.08 0.52 -0.42 0.13 0.10 4 5 6 A A A Frequencies -- 686.2765 877.3240 1058.5228 Red. masses -- 3.2962 1.3687 1.3255 Frc consts -- 0.9147 0.6207 0.8751 IR Inten -- 9.5343 31.8692 37.6176 Atom AN X Y Z X Y Z X Y Z 1 1 0.06 -0.02 0.13 0.32 0.03 -0.19 0.41 -0.08 -0.01 2 1 0.66 0.00 0.09 -0.56 0.00 -0.10 0.00 -0.15 0.00 3 1 0.06 0.02 0.13 0.32 -0.03 -0.19 -0.41 -0.08 0.01 4 7 0.27 0.00 -0.07 0.03 0.00 0.09 0.00 0.11 0.00 5 5 -0.36 0.00 0.02 -0.04 0.00 -0.15 0.00 -0.13 0.00 6 1 -0.34 0.05 0.19 -0.06 0.16 0.39 0.54 0.08 -0.07 7 1 -0.34 -0.05 0.19 -0.06 -0.16 0.39 -0.54 0.08 0.07 7 8 9 A A A Frequencies -- 1167.4039 1334.0860 1656.7807 Red. masses -- 1.0884 1.1659 1.0551 Frc consts -- 0.8739 1.2226 1.7064 IR Inten -- 43.1616 49.1179 33.3812 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.00 -0.03 0.52 -0.17 -0.16 0.23 0.08 -0.40 2 1 -0.08 0.00 -0.02 0.55 0.00 0.18 0.00 0.74 0.00 3 1 0.08 0.00 -0.03 0.52 0.17 -0.16 -0.23 0.08 0.40 4 7 0.02 0.00 0.03 -0.11 0.00 0.01 0.00 -0.06 0.00 5 5 0.08 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 6 1 -0.60 -0.32 -0.13 0.02 0.00 -0.02 0.01 0.00 0.00 7 1 -0.60 0.32 -0.13 0.02 0.00 -0.02 -0.01 0.00 0.00 10 11 12 A A A Frequencies -- 1664.4362 2547.8928 2644.6093 Red. masses -- 1.0579 1.0412 1.1333 Frc consts -- 1.7268 3.9826 4.6699 IR Inten -- 28.9344 67.5004 192.1367 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.40 0.51 0.01 0.00 0.00 0.00 0.01 0.00 2 1 -0.27 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.18 0.40 0.51 0.01 0.00 0.00 0.00 0.01 0.00 4 7 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 5 0.00 0.00 -0.01 0.05 0.00 0.03 0.00 0.11 0.00 6 1 0.00 0.00 0.01 -0.26 0.63 -0.20 0.26 -0.61 0.22 7 1 0.00 0.00 0.01 -0.26 -0.63 -0.20 -0.26 -0.61 -0.22 13 14 15 A A A Frequencies -- 3292.4226 3505.6986 3576.3622 Red. masses -- 1.0552 1.0613 1.0917 Frc consts -- 6.7392 7.6852 8.2269 IR Inten -- 109.5615 38.4297 35.5764 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.11 -0.08 0.24 0.57 0.31 0.26 0.57 0.33 2 1 -0.28 0.00 0.94 -0.06 0.00 0.16 0.00 -0.02 0.00 3 1 -0.04 0.11 -0.08 0.24 -0.57 0.31 -0.26 0.57 -0.33 4 7 0.02 0.00 -0.06 -0.03 0.00 -0.06 0.00 -0.08 0.00 5 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 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 7 and mass 14.00307 Atom 5 has atomic number 5 and mass 11.00931 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 30.05150 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 18.66769 89.86118 96.88593 X 0.99941 0.00000 0.03421 Y 0.00000 1.00000 0.00000 Z -0.03421 0.00000 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 4.63977 0.96386 0.89398 Rotational constants (GHZ): 96.67728 20.08366 18.62749 Zero-point vibrational energy 152502.2 (Joules/Mol) 36.44891 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 343.66 855.01 937.29 987.40 1262.27 (Kelvin) 1522.98 1679.63 1919.45 2383.73 2394.75 3665.84 3805.00 4737.06 5043.91 5145.58 Zero-point correction= 0.058085 (Hartree/Particle) Thermal correction to Energy= 0.061957 Thermal correction to Enthalpy= 0.062901 Thermal correction to Gibbs Free Energy= 0.034152 Sum of electronic and zero-point Energies= -82.491357 Sum of electronic and thermal Energies= -82.487485 Sum of electronic and thermal Enthalpies= -82.486541 Sum of electronic and thermal Free Energies= -82.515291 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.879 11.863 60.509 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 36.134 Rotational 0.889 2.981 19.725 Vibrational 37.101 5.901 3.273 Vibration 1 0.657 1.781 1.811 Vibration 2 0.952 1.044 0.460 Q Log10(Q) Ln(Q) Total Bot 0.195619D-15 -15.708590 -36.170364 Total V=0 0.102003D+12 11.008612 25.348265 Vib (Bot) 0.330992D-26 -26.480182 -60.972873 Vib (Bot) 1 0.821349D+00 -0.085472 -0.196807 Vib (Bot) 2 0.252753D+00 -0.597304 -1.375343 Vib (V=0) 0.172591D+01 0.237019 0.545757 Vib (V=0) 1 0.146157D+01 0.164819 0.379510 Vib (V=0) 2 0.106025D+01 0.025410 0.058508 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.647522D+07 6.811255 15.683493 Rotational 0.456361D+04 3.659308 8.425868 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000394 0.000000627 -0.000000431 2 1 -0.000000906 -0.000000232 -0.000000633 3 1 -0.000001256 0.000001313 0.000000847 4 7 0.000002175 -0.000001721 0.000000473 5 5 0.000001187 0.000000591 -0.000000258 6 1 -0.000000312 -0.000000073 -0.000000135 7 1 -0.000000494 -0.000000505 0.000000138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002175 RMS 0.000000884 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 --- 0.00224 0.01789 0.01897 0.04776 0.07512 Eigenvalues --- 0.07813 0.11167 0.13634 0.13844 0.20312 Eigenvalues --- 0.36093 0.55223 0.57134 0.86201 0.94807 Angle between quadratic step and forces= 70.51 degrees. Linear search not attempted -- first point. TrRot= 0.000002 0.000000 0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.96996 0.00000 0.00000 -0.00001 -0.00001 1.96996 Y1 1.55148 0.00000 0.00000 0.00001 0.00001 1.55149 Z1 -0.85309 0.00000 0.00000 0.00001 0.00001 -0.85308 X2 1.90745 0.00000 0.00000 0.00000 0.00000 1.90745 Y2 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 Z2 1.84124 0.00000 0.00000 0.00000 0.00000 1.84125 X3 1.96996 0.00000 0.00000 -0.00001 -0.00001 1.96996 Y3 -1.55151 0.00000 0.00000 0.00001 0.00000 -1.55151 Z3 -0.85304 0.00000 0.00000 -0.00001 -0.00001 -0.85305 X4 1.23427 0.00000 0.00000 0.00000 0.00001 1.23428 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 0.01721 0.00000 0.00000 0.00000 0.00000 0.01721 X5 -1.83683 0.00000 0.00000 0.00001 0.00001 -1.83682 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.23990 0.00000 0.00000 0.00000 0.00000 -0.23990 X6 -2.65159 0.00000 0.00000 0.00000 0.00000 -2.65159 Y6 1.99151 0.00000 0.00000 0.00000 0.00000 1.99151 Z6 0.47198 0.00000 0.00000 -0.00002 -0.00002 0.47196 X7 -2.65159 0.00000 0.00000 0.00000 0.00000 -2.65159 Y7 -1.99150 0.00000 0.00000 0.00000 0.00000 -1.99150 Z7 0.47199 0.00000 0.00000 0.00001 0.00001 0.47200 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000016 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.188365D-11 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|UB3LYP|6-31G(d,p)|B1H5N1(2)|EM1112 |14-Nov-2014|0||# freq ub3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||Ammonia borane frequency||0,2|H,1.042459,0. 821008,-0.451434|H,1.009378,0.000016,0.974344|H,1.04246,-0.821024,-0.4 51411|N,0.65315,0.,0.009105|B,-0.972006,-0.000001,-0.126952|H,-1.40315 9,1.053861,0.249761|H,-1.40316,-1.053859,0.249766||Version=EM64W-G09Re vD.01|State=2-A|HF=-82.5494421|S2=0.752307|S2-1=0.|S2A=0.750003|RMSD=5 .263e-010|RMSF=8.839e-007|ZeroPoint=0.058085|Thermal=0.0619572|Dipole= 2.2052465,0.,0.2027965|DipoleDeriv=0.1963778,-0.0446723,0.0090664,-0.0 059272,0.1926531,0.008101,-0.0089002,0.0094557,0.1962163,-0.1163946,-0 .0000019,-0.1724773,-0.0000058,0.2179012,-0.0000033,-0.3419942,-0.0000 022,0.0456207,0.1963763,0.0446742,0.0090664,0.0059285,0.1926527,-0.008 1012,-0.0088982,-0.0094571,0.1962175,-0.3732575,0.0000002,0.2071139,0. 0000022,-0.2379851,0.0000029,0.146889,0.0000038,0.0351632,0.4275664,-0 .0000007,-0.0554362,0.0000021,0.2586138,-0.0000007,0.0655493,-0.000001 3,-0.3288232,-0.1653345,-0.0016542,0.0013333,0.0959281,-0.3119187,-0.0 517982,0.0736772,-0.1306065,-0.0721969,-0.1653339,0.0016548,0.0013334, -0.0959279,-0.311917,0.0517995,0.0736772,0.1306074,-0.0721975|Polar=27 .4811901,-0.0000003,23.6480152,0.790206,0.0000203,18.9521144|PG=C01 [X (B1H5N1)]|NImag=0||0.09546044,0.11787220,0.31442492,-0.06669012,-0.143 86370,0.13928874,0.00374096,0.00122982,0.01478976,0.06938693,0.0117267 5,0.00243931,0.03184844,0.00000158,0.05680723,-0.00595509,-0.00141360, -0.01664670,0.09700914,0.00000479,0.36029525,0.00418504,-0.01472205,-0 .00872124,0.00374088,-0.01172692,-0.00595467,0.09546018,0.01472188,-0. 02284314,-0.01670091,-0.00122938,0.00243834,0.00141310,-0.11787140,0.3 1442862,-0.00872171,0.01670177,0.00967353,0.01478986,-0.03184879,-0.01 664535,-0.06668501,0.14385510,0.13927899,-0.09229827,-0.10326921,0.062 46743,-0.06509759,-0.00000116,-0.07053827,-0.09229811,0.10326820,0.062 46253,0.35128756,-0.12668605,-0.29666989,0.13114274,-0.00000178,-0.063 56393,-0.00000439,0.12668534,-0.29667268,-0.13113456,0.00000229,0.7130 9702,0.07441958,0.13088863,-0.13403353,-0.11236775,-0.00000450,-0.3343 5057,0.07441392,-0.13088035,-0.13402495,-0.05606030,-0.00000382,0.6341 6483,-0.00668303,-0.00148800,-0.00099953,-0.01645277,-0.00000032,-0.01 833704,-0.00668289,0.00148802,-0.00099940,-0.07006704,0.00000007,0.002 60554,0.20316220,-0.02026817,0.00133936,-0.00194929,-0.00000029,0.0027 7480,0.00000007,0.02026846,0.00133935,0.00194921,-0.00000024,-0.058949 32,0.00000007,0.00000103,0.41812971,0.00773935,-0.00179841,0.00096092, -0.01954553,0.00000002,0.00522432,0.00773901,0.00179835,0.00096075,0.0 0936872,0.00000004,-0.03504971,-0.04277187,-0.00000139,0.10112772,0.00 177360,0.00049781,-0.00014906,0.00234083,0.00010007,0.00188797,-0.0061 7876,0.00012054,-0.00069719,-0.01576327,0.02112236,0.00849439,-0.05163 814,0.05009893,0.01873488,0.06332322,0.00119728,-0.00024234,-0.0001303 1,0.00052158,-0.00044785,0.00082545,-0.00143611,0.00155180,0.00034693, -0.00031940,0.00137938,-0.00105306,0.05997676,-0.18231658,-0.05177817, -0.06593990,0.18959864,0.00019069,-0.00024520,-0.00036938,0.00266230,- 0.00014460,0.00106156,-0.00098273,0.00026951,0.00112643,-0.00385010,0. 00249135,0.00164692,0.03025085,-0.06642191,-0.03661175,-0.02588565,0.0 5791998,0.02868189,-0.00617874,-0.00012058,-0.00069722,0.00234075,-0.0 0009999,0.00188795,0.00177365,-0.00049786,-0.00014908,-0.01576328,-0.0 2112223,0.00849461,-0.05163833,-0.05009971,0.01873544,0.00614252,0.005 99979,-0.00238536,0.06332343,0.00143611,0.00155178,-0.00034696,-0.0005 2153,-0.00044790,-0.00082542,-0.00119731,-0.00024228,0.00013033,0.0003 1952,0.00137943,0.00105302,-0.05997757,-0.18231731,0.05177956,-0.00599 980,-0.00952304,0.00613088,0.06594058,0.18959930,-0.00098269,-0.000269 49,0.00112641,0.00266221,0.00014465,0.00106149,0.00019072,0.00024519,- 0.00036939,-0.00385002,-0.00249136,0.00164699,0.03025145,0.06642323,-0 .03661225,-0.00238533,-0.00613082,0.00446433,-0.02588635,-0.05792141,0 .02868242||0.00000039,-0.00000063,0.00000043,0.00000091,0.00000023,0.0 0000063,0.00000126,-0.00000131,-0.00000085,-0.00000217,0.00000172,-0.0 0000047,-0.00000119,-0.00000059,0.00000026,0.00000031,0.00000007,0.000 00014,0.00000049,0.00000050,-0.00000014|||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 14:55:28 2014.