Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3316. 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 09-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3 Comp labs\Npa_NH2BH2_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; --------------- NPA_NH2BH2_Freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.06871 -0.68085 0. H -0.49489 -0.99995 0.79411 H -0.49489 -0.99995 -0.79411 B 0.06871 0.78941 0. H -0.94753 1.43979 0. H 1.1128 1.37901 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 7 0 0.068709 -0.680852 0.000000 2 1 0 -0.494889 -0.999948 0.794107 3 1 0 -0.494889 -0.999948 -0.794107 4 5 0 0.068709 0.789413 0.000000 5 1 0 -0.947527 1.439791 0.000000 6 1 0 1.112802 1.379005 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024730 0.000000 3 H 1.024730 1.588214 0.000000 4 B 1.470265 2.037170 2.037170 0.000000 5 H 2.351566 2.605343 2.605343 1.206535 0.000000 6 H 2.309359 2.979042 2.979042 1.199062 2.061225 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.068709 -0.680852 0.000000 2 1 0 -0.494889 -0.999948 0.794107 3 1 0 -0.494889 -0.999948 -0.794107 4 5 0 0.068709 0.789413 0.000000 5 1 0 -0.947527 1.439791 0.000000 6 1 0 1.112802 1.379005 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4453839 24.3930099 22.8568541 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3547273400 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.98D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 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') (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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1712458. 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) = -81.9967589820 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 50 NBasis= 50 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 50 NOA= 8 NOB= 8 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1686024. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.87D-15 5.56D-09 XBig12= 1.33D+01 1.97D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.87D-15 5.56D-09 XBig12= 5.21D-01 2.43D-01. 18 vectors produced by pass 2 Test12= 1.87D-15 5.56D-09 XBig12= 3.89D-03 1.70D-02. 18 vectors produced by pass 3 Test12= 1.87D-15 5.56D-09 XBig12= 4.59D-06 7.20D-04. 18 vectors produced by pass 4 Test12= 1.87D-15 5.56D-09 XBig12= 3.77D-09 1.63D-05. 5 vectors produced by pass 5 Test12= 1.87D-15 5.56D-09 XBig12= 1.60D-12 3.80D-07. 1 vectors produced by pass 6 Test12= 1.87D-15 5.56D-09 XBig12= 6.36D-16 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 96 with 18 vectors. Isotropic polarizability for W= 0.000000 19.71 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') (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30727 -6.77749 -0.85456 -0.50201 -0.46712 Alpha occ. eigenvalues -- -0.39790 -0.35356 -0.23930 Alpha virt. eigenvalues -- -0.04522 0.07938 0.14791 0.17815 0.21930 Alpha virt. eigenvalues -- 0.24943 0.42198 0.45682 0.45709 0.52623 Alpha virt. eigenvalues -- 0.72004 0.72582 0.85851 0.89105 0.89926 Alpha virt. eigenvalues -- 0.91066 0.92913 1.15818 1.23720 1.23802 Alpha virt. eigenvalues -- 1.47470 1.60546 1.63599 1.77283 1.78089 Alpha virt. eigenvalues -- 1.93715 2.21559 2.25413 2.30465 2.35665 Alpha virt. eigenvalues -- 2.42638 2.45621 2.61614 2.68589 2.70731 Alpha virt. eigenvalues -- 2.88409 3.09799 3.22485 3.29433 3.43353 Alpha virt. eigenvalues -- 3.54560 4.01557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.610090 0.325427 0.325427 0.442909 -0.047372 -0.042035 2 H 0.325427 0.484082 -0.023462 -0.028733 -0.003125 0.004205 3 H 0.325427 -0.023462 0.484082 -0.028733 -0.003125 0.004205 4 B 0.442909 -0.028733 -0.028733 3.586995 0.364752 0.386707 5 H -0.047372 -0.003125 -0.003125 0.364752 0.827432 -0.059486 6 H -0.042035 0.004205 0.004205 0.386707 -0.059486 0.772198 Mulliken charges: 1 1 N -0.614446 2 H 0.241607 3 H 0.241607 4 B 0.276103 5 H -0.079076 6 H -0.065794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.131233 4 B 0.131233 APT charges: 1 1 N -0.671367 2 H 0.161289 3 H 0.161289 4 B 0.820877 5 H -0.253610 6 H -0.218478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.348788 4 B 0.348788 Electronic spatial extent (au): = 89.2582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5775 Y= -0.4240 Z= 0.0000 Tot= 1.6334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3122 YY= -15.2669 ZZ= -11.2846 XY= 2.1613 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3577 YY= -1.3123 ZZ= 2.6700 XY= 2.1613 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7251 YYY= -8.8323 ZZZ= 0.0000 XYY= -2.3864 XXY= -3.0585 XXZ= 0.0000 XZZ= -1.1351 YZZ= -2.5777 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.5542 YYYY= -87.0112 ZZZZ= -14.6650 XXXY= -1.0479 XXXZ= 0.0000 YYYX= 0.6015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.3765 XXZZ= -7.5319 YYZZ= -14.3843 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4845 N-N= 3.135472734005D+01 E-N=-2.528586331274D+02 KE= 8.121440977325D+01 Symmetry A' KE= 7.868655262907D+01 Symmetry A" KE= 2.527857144180D+00 Exact polarizability: 19.710 1.506 23.814 0.000 0.000 15.612 Approx polarizability: 24.375 1.476 28.976 0.000 0.000 21.256 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 --- -827.8959 -33.6899 -19.1789 -0.0011 0.0008 0.0013 Low frequencies --- 2.0585 716.1706 742.8891 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.2483820 9.5943247 3.4540850 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 -- -827.8946 716.1691 742.8891 Red. masses -- 1.0260 1.0538 1.0886 Frc consts -- 0.4143 0.3185 0.3540 IR Inten -- 42.4291 7.9405 117.7833 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.00 -0.06 0.06 -0.04 0.00 2 1 0.45 -0.09 0.24 -0.05 0.60 0.17 -0.40 0.48 -0.08 3 1 -0.45 0.09 0.24 0.05 -0.60 0.17 -0.40 0.48 0.08 4 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 5 1 0.00 0.00 -0.49 0.00 0.00 0.28 -0.17 -0.33 0.00 6 1 0.00 0.00 0.47 0.00 0.00 0.38 -0.12 0.20 0.00 4 5 6 A' A' A" Frequencies -- 1014.3988 1078.2804 1172.4516 Red. masses -- 1.4288 3.4076 1.4444 Frc consts -- 0.8662 2.3343 1.1698 IR Inten -- 72.3031 72.7163 69.6522 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 -0.04 0.00 0.00 0.32 0.00 0.00 0.00 0.07 2 1 -0.17 0.16 -0.08 0.14 0.18 0.03 0.04 -0.31 -0.05 3 1 -0.17 0.16 0.08 0.14 0.18 -0.03 -0.04 0.31 -0.05 4 5 -0.15 0.02 0.00 -0.03 -0.33 0.00 0.00 0.00 -0.19 5 1 0.22 0.58 0.00 -0.10 -0.44 0.00 0.00 0.00 0.62 6 1 0.21 -0.64 0.00 0.16 -0.67 0.00 0.00 0.00 0.61 7 8 9 A' A' A' Frequencies -- 1321.0198 1572.5212 2535.2655 Red. masses -- 1.2583 1.0866 1.0587 Frc consts -- 1.2937 1.5831 4.0092 IR Inten -- 93.4539 55.4109 160.8213 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.03 0.00 -0.04 -0.07 0.00 0.00 0.00 0.00 2 1 -0.02 -0.09 -0.03 0.37 0.41 0.44 0.01 0.00 0.01 3 1 -0.02 -0.09 0.03 0.37 0.41 -0.44 0.01 0.00 -0.01 4 5 0.01 0.15 0.00 -0.02 0.01 0.00 -0.04 0.06 0.00 5 1 -0.43 -0.58 0.00 -0.03 0.02 0.00 0.78 -0.48 0.00 6 1 0.39 -0.54 0.00 0.03 -0.07 0.00 -0.35 -0.18 0.00 10 11 12 A' A' A" Frequencies -- 2623.4380 3428.9792 3485.2972 Red. masses -- 1.1171 1.0532 1.0825 Frc consts -- 4.5300 7.2961 7.7472 IR Inten -- 201.5546 8.6070 3.6069 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.05 0.03 0.00 0.00 0.00 0.08 2 1 0.01 0.00 0.00 -0.35 -0.23 0.57 0.38 0.24 -0.54 3 1 0.01 0.00 0.00 -0.35 -0.23 -0.57 -0.38 -0.24 -0.54 4 5 0.10 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.31 0.20 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 -0.81 -0.45 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 29.04368 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.05065 73.98600 78.95843 X 0.06639 0.99779 0.00000 Y 0.99779 -0.06639 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 6.16440 1.17068 1.09695 Rotational constants (GHZ): 128.44538 24.39301 22.85685 1 imaginary frequencies ignored. Zero-point vibrational energy 117776.6 (Joules/Mol) 28.14928 (Kcal/Mol) Vibrational temperatures: 1030.41 1068.85 1459.49 1551.40 1686.89 (Kelvin) 1900.65 2262.50 3647.68 3774.54 4933.53 5014.56 Zero-point correction= 0.044859 (Hartree/Particle) Thermal correction to Energy= 0.047989 Thermal correction to Enthalpy= 0.048933 Thermal correction to Gibbs Free Energy= 0.022391 Sum of electronic and zero-point Energies= -81.951900 Sum of electronic and thermal Energies= -81.948770 Sum of electronic and thermal Enthalpies= -81.947826 Sum of electronic and thermal Free Energies= -81.974368 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.113 8.593 55.862 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.033 Rotational 0.889 2.981 19.046 Vibrational 28.336 2.631 0.783 Q Log10(Q) Ln(Q) Total Bot 0.502041D-10 -10.299261 -23.714925 Total V=0 0.215915D+11 10.334282 23.795564 Vib (Bot) 0.251616D-20 -20.599262 -47.431554 Vib (V=0) 0.108213D+01 0.034281 0.078934 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.615223D+07 6.789033 15.632325 Rotational 0.324316D+04 3.510969 8.084304 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000052371 -0.000224865 0.000000000 2 1 -0.000009928 0.000053285 0.000054375 3 1 -0.000009928 0.000053285 -0.000054375 4 5 -0.000023678 0.000178808 0.000000000 5 1 0.000015422 -0.000055490 0.000000000 6 1 -0.000024259 -0.000005022 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224865 RMS 0.000075115 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. The second derivative matrix: X1 Y1 Z1 X2 Y2 X1 0.30032 Y1 0.14589 0.43822 Z1 0.00000 0.00000 0.51747 X2 -0.13165 -0.08456 0.18234 0.12711 Y2 -0.06823 -0.07307 0.08847 0.08311 0.07782 Z2 0.13948 0.08409 -0.24620 -0.16292 -0.09375 X3 -0.13165 -0.08456 -0.18234 0.01016 0.00290 Y3 -0.06823 -0.07307 -0.08847 0.00290 0.00772 Z3 -0.13948 -0.08409 -0.24620 -0.02197 -0.01252 X4 -0.04994 0.02515 0.00000 -0.00662 -0.01949 Y4 -0.01744 -0.25827 0.00000 0.00225 -0.01127 Z4 0.00000 0.00000 -0.05859 0.00159 0.02456 X5 0.00568 0.00342 0.00000 0.00101 0.00092 Y5 0.02322 -0.01943 0.00000 -0.00044 0.00146 Z5 0.00000 0.00000 0.01114 0.00595 -0.00525 X6 0.00725 -0.00535 0.00000 -0.00001 0.00079 Y6 -0.01521 -0.01437 0.00000 -0.00325 -0.00266 Z6 0.00000 0.00000 0.02237 -0.00499 -0.00151 Z2 X3 Y3 Z3 X4 Z2 0.28111 X3 0.02197 0.12711 Y3 0.01252 0.08311 0.07782 Z3 -0.03142 0.16292 0.09375 0.28111 X4 0.00289 -0.00662 -0.01949 -0.00289 0.42011 Y4 -0.00146 0.00225 -0.01127 0.00146 0.01548 Z4 -0.00373 -0.00159 -0.02456 -0.00373 0.00000 X5 -0.00018 0.00101 0.00092 0.00018 -0.16999 Y5 -0.00093 -0.00044 0.00146 0.00093 0.06979 Z5 0.00307 -0.00595 0.00525 0.00307 0.00000 X6 -0.00125 -0.00001 0.00079 0.00125 -0.18694 Y6 -0.00047 -0.00325 -0.00266 0.00047 -0.07144 Z6 -0.00283 0.00499 0.00151 -0.00283 0.00000 Y4 Z4 X5 Y5 Z5 Y4 0.44422 Z4 0.00000 0.16364 X5 0.06952 0.00000 0.17545 Y5 -0.08642 0.00000 -0.08421 0.09593 Z5 0.00000 -0.04866 0.00000 0.00000 0.00962 X6 -0.07205 0.00000 -0.01315 -0.00791 0.00000 Y6 -0.07699 0.00000 0.00943 0.00699 0.00000 Z6 0.00000 -0.04895 0.00000 0.00000 0.02174 X6 Y6 Z6 X6 0.19288 Y6 0.08373 0.08969 Z6 0.00000 0.00000 0.01051 ITU= 0 Eigenvalues --- -0.02836 0.02428 0.02822 0.07096 0.11238 Eigenvalues --- 0.12078 0.18840 0.25355 0.53035 0.55750 Eigenvalues --- 0.79121 0.82834 Eigenvalue 1 is -2.84D-02 should be greater than 0.000000 Eigenvector: X3 X2 Z6 Z5 Z2 1 -0.48038 0.48038 0.47928 -0.45888 0.18079 Z3 Z1 Y3 Y2 Z4 1 0.18079 -0.13597 0.08434 -0.08434 -0.00995 Angle between quadratic step and forces= 63.42 degrees. ClnCor: largest displacement from symmetrization is 3.73D-13 for atom 3. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.09D-15 for atom 6. TrRot= 0.000207 -0.000192 0.000000 0.000009 0.000000 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.12984 0.00005 0.00000 0.00054 0.00077 0.13061 Y1 -1.28662 -0.00022 0.00000 -0.00065 -0.00084 -1.28747 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -0.93520 -0.00001 0.00000 -0.00074 -0.00050 -0.93570 Y2 -1.88963 0.00005 0.00000 0.00150 0.00129 -1.88834 Z2 1.50064 0.00005 0.00000 0.00016 0.00016 1.50080 X3 -0.93520 -0.00001 0.00000 -0.00074 -0.00050 -0.93570 Y3 -1.88963 0.00005 0.00000 0.00150 0.00129 -1.88834 Z3 -1.50064 -0.00005 0.00000 -0.00016 -0.00016 -1.50080 X4 0.12984 -0.00002 0.00000 0.00026 0.00044 0.13029 Y4 1.49177 0.00018 0.00000 -0.00008 -0.00027 1.49151 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 -1.79057 0.00002 0.00000 -0.00036 -0.00020 -1.79076 Y5 2.72081 -0.00006 0.00000 -0.00148 -0.00170 2.71911 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 2.10289 -0.00002 0.00000 -0.00018 -0.00002 2.10287 Y6 2.60594 -0.00001 0.00000 0.00039 0.00023 2.60617 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.001700 0.001800 YES RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-2.140219D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP45|Freq|RB3LYP|6-31G(d,p)|B1H4N1|NPA11|0 9-Oct-2013|0||# freq b3lyp/6-31g(d,p) geom=connectivity||NPA_NH2BH2_Fr eq||0,1|N,0.068709,-0.680852,0.|H,-0.494889,-0.999948,0.794107|H,-0.49 4889,-0.999948,-0.794107|B,0.068709,0.789413,0.|H,-0.947527,1.439791,0 .|H,1.112802,1.379005,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-81.9 96759|RMSD=3.432e-009|RMSF=7.511e-005|ZeroPoint=0.0448587|Thermal=0.04 79889|Dipole=-0.6206172,-0.1667999,0.|DipoleDeriv=-0.458469,0.127638,0 .,0.0002852,-1.1924449,0.,0.,0.,-0.3631866,0.1396959,-0.0853355,0.1328 729,-0.0371966,0.2228564,-0.0171083,0.0810685,-0.0163216,0.1213161,0.1 396959,-0.0853355,-0.1328729,-0.0371966,0.2228564,0.0171083,-0.0810685 ,0.0163216,0.1213161,0.7860994,0.0259444,0.,0.0719672,1.2099092,0.,0., 0.,0.4666211,-0.3129651,0.1308556,0.,0.0769709,-0.2630672,0.,0.,0.,-0. 1847989,-0.2940571,-0.1137671,0.,-0.0748302,-0.2001099,0.,0.,0.,-0.161 2678|Polar=19.709579,1.5060064,23.8144598,0.,0.,15.6124602|PG=CS [SG(B 1H2N1),X(H2)]|NImag=1||0.30031757,0.14589167,0.43822419,0.,0.,0.517469 52,-0.13164915,-0.08455688,0.18234076,0.12711267,-0.06823291,-0.073073 23,0.08847263,0.08311230,0.07782329,0.13948489,0.08409240,-0.24619796, -0.16291703,-0.09375145,0.28110791,-0.13164915,-0.08455688,-0.18234076 ,0.01015885,0.00289583,0.02196662,0.12711267,-0.06823291,-0.07307323,- 0.08847263,0.00289583,0.00771731,0.01251845,0.08311230,0.07782329,-0.1 3948489,-0.08409240,-0.24619796,-0.02196662,-0.01251845,-0.03142190,0. 16291703,0.09375145,0.28110791,-0.04994438,0.02514623,0.,-0.00661555,- 0.01948903,0.00289101,-0.00661555,-0.01948903,-0.00289101,0.42010859,- 0.01743750,-0.25827023,0.,0.00224623,-0.01127278,-0.00145742,0.0022462 3,-0.01127278,0.00145742,0.01548167,0.44422380,0.,0.,-0.05858608,0.001 58547,0.02455869,-0.00372589,-0.00158547,-0.02455869,-0.00372589,0.,0. ,0.16364458,0.00567969,0.00342274,0.,0.00100602,0.00091983,-0.00017840 ,0.00100602,0.00091983,0.00017840,-0.16998838,0.06951639,0.,0.17545142 ,0.02322191,-0.01943296,0.,-0.00044429,0.00146403,-0.00093088,-0.00044 429,0.00146403,0.00093088,0.06978760,-0.08642009,0.,-0.08420722,0.0959 3495,0.,0.,0.01114466,0.00595029,-0.00524744,0.00307143,-0.00595029,0. 00524744,0.00307143,0.,0.,-0.04865612,0.,0.,0.00962422,0.00724542,-0.0 0534689,0.,-0.00001284,0.00079398,-0.00124708,-0.00001284,0.00079398,0 .00124708,-0.18694474,-0.07205304,0.,-0.01315477,-0.00791370,0.,0.1928 7977,-0.01521026,-0.01437455,0.,-0.00325319,-0.00265862,-0.00047110,-0 .00325319,-0.00265862,0.00047110,-0.07143745,-0.07698791,0.,0.00942843 ,0.00699005,0.,0.08372567,0.08968965,0.,0.,0.02236782,-0.00499287,-0.0 0151399,-0.00283359,0.00499287,0.00151399,-0.00283359,0.,0.,-0.0489506 0,0.,0.,0.02174439,0.,0.,0.01050556||-0.00005237,0.00022487,0.,0.00000 993,-0.00005328,-0.00005438,0.00000993,-0.00005328,0.00005438,0.000023 68,-0.00017881,0.,-0.00001542,0.00005549,0.,0.00002426,0.00000502,0.|| |@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 18:02:05 2013.