Entering Link 1 = C:\G03W\l1.exe PID= 5848. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Feb-2009 ****************************************** %chk=C:\Documents and Settings\af706\My Documents\Module 2\Ammonia\C3v MP2.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ------------------ # freq b3lyp/6-31g ------------------ 1/10=4,30=1,38=1/1,3; 2/17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.01264 B2 1.01264 B3 1.01264 A1 107.45496 A2 107.45496 D1 115.37125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0126 calculate D2E/DX2 analytically ! ! B2 1.0126 calculate D2E/DX2 analytically ! ! B3 1.0126 calculate D2E/DX2 analytically ! ! A1 107.455 calculate D2E/DX2 analytically ! ! A2 107.455 calculate D2E/DX2 analytically ! ! D1 115.3712 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.012644 3 1 0 0.966015 0.000000 -0.303749 4 1 0 -0.413920 -0.872843 -0.303749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012644 0.000000 3 H 1.012644 1.632811 0.000000 4 H 1.012644 1.632811 1.632811 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V 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 0.000000 0.000000 0.110942 2 1 0 0.000000 0.942704 -0.258864 3 1 0 -0.816406 -0.471352 -0.258864 4 1 0 0.816406 -0.471352 -0.258864 --------------------------------------------------------------------- Rotational constants (GHZ): 300.1912121 300.1912121 188.0875458 Standard basis: 6-31G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9462384416 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 11 4 NBsUse= 15 1.00D-06 NBFU= 11 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. 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 integrals in memory in canonical form, NReq= 1712557. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5293472043 A.U. after 10 cycles Convg = 0.1450D-08 -V/T = 2.0051 S**2 = 0.0000 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 15 NOA= 5 NOB= 5 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=1. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 807501. There are 9 degrees of freedom in the 1st order CPHF. 9 vectors were produced by pass 0. AX will form 9 AO Fock derivatives at one time. 9 vectors were produced by pass 1. 9 vectors were produced by pass 2. 9 vectors were produced by pass 3. 7 vectors were produced by pass 4. 2 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 8.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 45 with in-core refinement. Isotropic polarizability for W= 0.000000 7.52 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29924 -0.85673 -0.46016 -0.46016 -0.23650 Alpha virt. eigenvalues -- 0.07574 0.16818 0.16818 0.71478 0.71478 Alpha virt. eigenvalues -- 0.72740 0.93415 0.93415 0.93771 1.26084 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.832515 0.326114 0.326114 0.326114 2 H 0.326114 0.482309 -0.039354 -0.039354 3 H 0.326114 -0.039354 0.482309 -0.039354 4 H 0.326114 -0.039354 -0.039354 0.482309 Mulliken atomic charges: 1 1 N -0.810857 2 H 0.270286 3 H 0.270286 4 H 0.270286 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 N -0.460323 2 H 0.153440 3 H 0.153441 4 H 0.153441 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.000002 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.2746 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.1944 Tot= 2.1944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0929 YY= -6.0929 ZZ= -8.9693 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9588 YY= 0.9588 ZZ= -1.9176 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7248 ZZZ= -1.8750 XYY= 0.0000 XXY= -0.7248 XXZ= -0.8711 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8711 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5470 YYYY= -9.5470 ZZZZ= -9.7658 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2663 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1823 XXZZ= -3.2636 YYZZ= -3.2636 XXYZ= 0.2663 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.194623844161D+01 E-N=-1.558903048595D+02 KE= 5.624360013589D+01 Symmetry A' KE= 5.361309276146D+01 Symmetry A" KE= 2.630507374435D+00 Exact polarizability: 9.046 0.000 9.046 0.000 0.000 4.478 Approx polarizability: 10.327 0.000 10.327 0.000 0.000 4.896 Full mass-weighted force constant matrix: Low frequencies --- -358.4835 -260.4951 -260.4926 -0.0065 -0.0012 0.0147 Low frequencies --- 986.3829 1731.3026 1731.3029 Diagonal vibrational polarizability: 0.1649293 0.1649281 6.3573857 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 A1 E E Frequencies -- 986.3829 1730.6282 1730.6286 Red. masses -- 1.1883 1.0701 1.0701 Frc consts -- 0.6812 1.8883 1.8883 IR Inten -- 229.4842 18.0630 18.0629 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.18 -0.55 0.76 0.00 0.00 0.00 0.12 0.25 3 1 0.15 0.09 -0.55 0.10 -0.38 0.22 0.38 -0.54 -0.13 4 1 -0.15 0.09 -0.55 0.10 0.38 -0.22 -0.38 -0.54 -0.13 4 5 6 A1 E E Frequencies -- 3520.7088 3670.8261 3670.8265 Red. masses -- 1.0210 1.0876 1.0876 Frc consts -- 7.4565 8.6347 8.6347 IR Inten -- 4.6062 1.3169 1.3171 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.03 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.56 0.15 0.00 -0.76 0.28 0.04 0.00 0.00 3 1 0.48 0.28 0.15 -0.35 -0.16 -0.14 -0.56 -0.35 -0.25 4 1 -0.48 0.28 0.15 0.35 -0.16 -0.14 -0.56 0.35 0.25 ------------------- - 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 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 6.01197 6.01197 9.59522 X 0.97401 0.22652 0.00000 Y -0.22652 0.97401 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.40689 14.40689 9.02677 Rotational constants (GHZ): 300.19121 300.19121 188.08755 Zero-point vibrational energy 91574.1 (Joules/Mol) 21.88675 (Kcal/Mol) Vibrational temperatures: 1419.18 2489.98 2489.99 5065.51 5281.49 (Kelvin) 5281.49 Zero-point correction= 0.034879 (Hartree/Particle) Thermal correction to Energy= 0.037754 Thermal correction to Enthalpy= 0.038698 Thermal correction to Gibbs Free Energy= 0.016852 Sum of electronic and zero-point Energies= -56.494468 Sum of electronic and thermal Energies= -56.491593 Sum of electronic and thermal Enthalpies= -56.490649 Sum of electronic and thermal Free Energies= -56.512496 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.691 6.420 45.980 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.431 Vibrational 21.913 0.458 0.108 Q Log10(Q) Ln(Q) Total Bot 0.177329D-07 -7.751221 -17.847846 Total V=0 0.195819D+09 8.291856 19.092704 Vib (Bot) 0.913827D-16 -16.039136 -36.931475 Vib (V=0) 0.100912D+01 0.003941 0.009075 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.702699D+02 1.846770 4.252344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.006176763 -0.009765247 0.004532724 2 1 -0.003770915 0.005961686 0.006653109 3 1 0.005215645 0.005961686 -0.005592917 4 1 -0.007621492 -0.002158125 -0.005592917 ------------------------------------------------------------------- Cartesian Forces: Max 0.009765247 RMS 0.006028641 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 H 1 0.006653( 1) 3 H 1 0.006653( 2) 2 0.007216( 4) 4 H 1 0.006653( 3) 2 0.007216( 5) 3 0.010883( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.010883075 RMS 0.007696071 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: B1 B2 B3 A1 A2 B1 0.46801 B2 -0.00394 0.46801 B3 -0.00394 -0.00394 0.46801 A1 0.03483 0.02198 -0.00799 0.19607 A2 0.03483 -0.00799 0.02198 0.03516 0.19607 D1 0.00732 0.03316 0.03315 -0.06715 -0.06715 D1 D1 0.11251 Eigenvalues --- 0.05203 0.15804 0.27534 0.46846 0.47481 Eigenvalues --- 0.47998 Angle between quadratic step and forces= 40.34 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 1.91362 0.00665 0.00000 -0.00293 -0.00293 1.91069 B2 1.91362 0.00665 0.00000 -0.00346 -0.00346 1.91015 B3 1.91362 0.00665 0.00000 -0.00346 -0.00346 1.91016 A1 1.87544 0.00722 0.00000 0.09274 0.09274 1.96818 A2 1.87544 0.00722 0.00000 0.09274 0.09274 1.96819 D1 2.01361 0.01088 0.00000 0.20966 0.20966 2.22327 Item Value Threshold Converged? Maximum Force 0.010883 0.000450 NO RMS Force 0.007696 0.000300 NO Maximum Displacement 0.209658 0.001800 NO RMS Displacement 0.100988 0.001200 NO Predicted change in Energy=-1.777324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|H3N1|PCUSER|16-Feb-2009|1||# freq b3lyp /6-31g||Title Card Required||0,1|N|H,1,B1|H,1,B2,2,A1|H,1,B3,2,A2,3,D1 ,0||B1=1.01264372|B2=1.01264372|B3=1.01264372|A1=107.45496355|A2=107.4 5496355|D1=115.37124644||Version=IA32W-G03RevE.01|State=1-A1|HF=-56.52 93472|RMSD=1.450e-009|RMSF=6.029e-003|ZeroPoint=0.0348787|Thermal=0.03 77539|Dipole=0.4296346,-0.6792373,0.3152808|DipoleDeriv=-0.4289766,0.1 432315,-0.0664836,0.1432315,-0.5648231,0.1051082,-0.066478,0.1050993,- 0.3871704,0.2265576,-0.0643053,-0.0648984,-0.0643053,0.2875473,0.10260 22,-0.0020004,0.0031626,-0.0537855,-0.0477035,-0.0162751,0.0842369,0.0 785875,0.2875485,-0.0921225,0.0213387,-0.0622921,0.2204774,0.2501219,- 0.0626473,0.0471433,-0.1575098,-0.0102769,-0.1155851,0.0471408,-0.0459 716,0.2204774|Polar=7.9144382,1.7884019,6.2182461,-0.8301299,1.3124065 ,8.4364361|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.54925941,0.19441433,0. 36486906,-0.09023956,0.14266559,0.60600974,-0.04741149,-0.02504649,-0. 01242693,0.05006545,-0.02504649,-0.02365640,0.01964654,0.02020166,0.03 090539,0.02235018,-0.03533485,-0.43564479,-0.01345792,0.02127651,0.468 00626,-0.39787417,-0.04122154,0.13254793,-0.00410413,0.00466739,-0.009 22215,0.42270080,0.01122837,-0.02365645,-0.02978602,0.00281159,-0.0008 4696,0.00400862,0.02635640,0.03090539,0.09777113,-0.01329382,-0.085182 10,0.04763074,0.00147971,-0.01618113,-0.13062745,0.01288941,0.09537091 ,-0.10397355,-0.12814519,-0.02988119,0.00145056,0.00017744,0.00032953, -0.02072290,-0.04039700,-0.01477379,0.12324571,-0.18059511,-0.31755706 ,-0.13252650,0.00203324,-0.00640164,0.01005030,0.01019740,-0.00640164, -0.00107503,0.16836401,0.33036048,-0.02988151,-0.09403731,-0.08518210, -0.02174590,-0.04240275,-0.01618113,0.00730164,0.01288823,0.00599234,0 .04432524,0.12355137,0.09537091||-0.00617676,0.00976525,-0.00453272,0. 00377092,-0.00596169,-0.00665311,-0.00521564,-0.00596169,0.00559292,0. 00762149,0.00215812,0.00559292|||@ A MAN SHOULD NEVER BE ASHAMED TO OWN HE HAS BEEN IN THE WRONG WHICH IS BUT SAYING IN OTHER WORDS, THAT HE IS WISER TODAY THAN HE WAS YESTERDAY. -- JONATHAN SWIFT Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 16 18:34:57 2009.