Entering Link 1 = C:\G03W\l1.exe PID= 3780. 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 09-Feb-2009 ****************************************** %chk=nh3_b3lyp_d3h.chk %mem=1000MB %nproc=1 Will use up to 1 processors via shared memory. ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 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; ---------------------------------- NH3 high symmetry d3h optimisation ---------------------------------- 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 1.00037 B2 1.00037 B3 1.00037 A1 120.00002 A2 120.00002 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0004 calculate D2E/DX2 analytically ! ! B2 1.0004 calculate D2E/DX2 analytically ! ! B3 1.0004 calculate D2E/DX2 analytically ! ! A1 120.0 calculate D2E/DX2 analytically ! ! A2 120.0 calculate D2E/DX2 analytically ! ! D1 180.0 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 1.000371 3 1 0 0.866347 0.000000 -0.500186 4 1 0 -0.866347 0.000000 -0.500186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000371 0.000000 3 H 1.000372 1.732694 0.000000 4 H 1.000372 1.732694 1.732694 0.000000 Stoichiometry H3N Framework group C3H[O(N),SGH(H3)] Deg. of freedom 1 Full point group C3H Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard 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 1.000371 0.000000 3 1 0 0.866347 -0.500186 0.000000 4 1 0 -0.866347 -0.500186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.0554187 334.0554187 167.0277093 Standard basis: 6-31G (6D, 7F) There are 13 symmetry adapted basis functions of A' symmetry. There are 2 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 12.0248207748 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= 13 2 NBsUse= 15 1.00D-06 NBFU= 13 2 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 (A') (A') (E') (E') (A") Virtual (A') (E') (E') (A") (E') (E') (A') (E') (E') (A') The electronic state of the initial guess is 1-A'. 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= 1712550. 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) = -56.5315418861 A.U. after 9 cycles Convg = 0.1298D-08 -V/T = 2.0057 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. 6 vectors were produced by pass 3. 5 vectors were produced by pass 4. 1 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 6.00D-16 Conv= 1.00D-12. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 6.36 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (E') (E') (A") Virtual (A') (E') (E') (A") (E') (E') (A') (E') (E') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.27793 -0.82167 -0.47005 -0.47005 -0.21454 Alpha virt. eigenvalues -- 0.09015 0.17992 0.17992 0.72164 0.75810 Alpha virt. eigenvalues -- 0.75810 0.83375 0.96865 0.96865 1.19713 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.854889 0.346040 0.346040 0.346040 2 H 0.346040 0.410607 -0.027158 -0.027158 3 H 0.346040 -0.027158 0.410607 -0.027158 4 H 0.346040 -0.027158 -0.027158 0.410607 Mulliken atomic charges: 1 1 N -0.893009 2 H 0.297670 3 H 0.297670 4 H 0.297670 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 -0.772490 2 H 0.257495 3 H 0.257496 4 H 0.257496 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.000003 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 25.7880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4885 YY= -5.4885 ZZ= -9.2884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2666 YY= 1.2666 ZZ= -2.5332 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1250 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1250 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7540 YYYY= -8.7540 ZZZZ= -8.7282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9180 XXZZ= -3.2648 YYZZ= -3.2648 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.202482077477D+01 E-N=-1.561332246931D+02 KE= 5.621267040968D+01 Symmetry A' KE= 5.305447354283D+01 Symmetry A" KE= 3.158196866848D+00 Exact polarizability: 8.231 0.000 8.231 0.000 0.000 2.605 Approx polarizability: 9.283 0.000 9.283 0.000 0.000 2.566 Full mass-weighted force constant matrix: Low frequencies --- -318.0512 -14.3039 -0.9515 -0.0020 0.0216 3.7274 Low frequencies --- 3.8470 1640.5919 1640.5927 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5952143 0.5952402 225.8939338 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" E' E' Frequencies -- -318.0512 1640.5919 1640.5927 Red. masses -- 1.2067 1.0942 1.0942 Frc consts -- 0.0719 1.7352 1.7352 IR Inten -- 849.1132 55.9828 55.9805 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.08 0.00 -0.08 0.00 0.00 2 1 0.00 0.00 -0.57 0.00 0.06 0.00 0.81 0.00 0.00 3 1 0.00 0.00 -0.57 -0.38 -0.59 0.00 0.16 0.38 0.00 4 1 0.00 0.00 -0.57 0.38 -0.59 0.00 0.16 -0.38 0.00 4 5 6 A' E' E' Frequencies -- 3635.7096 3854.2691 3854.2693 Red. masses -- 1.0078 1.1025 1.1025 Frc consts -- 7.8490 9.6495 9.6495 IR Inten -- 0.0000 19.5951 19.5963 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.09 0.00 0.00 0.00 0.09 0.00 2 1 0.00 0.58 0.00 0.02 0.00 0.00 0.00 -0.81 0.00 3 1 0.50 -0.29 0.00 -0.60 0.36 0.00 0.36 -0.19 0.00 4 1 -0.50 -0.29 0.00 -0.60 -0.36 0.00 -0.36 -0.19 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 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 5.40252 5.40252 10.80504 X -0.35173 0.93610 0.00000 Y 0.93610 0.35173 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 16.03211 16.03211 8.01606 Rotational constants (GHZ): 334.05542 334.05542 167.02771 1 imaginary frequencies ignored. Zero-point vibrational energy 87479.5 (Joules/Mol) 20.90811 (Kcal/Mol) Vibrational temperatures: 2360.44 2360.44 5230.97 5545.43 5545.43 (Kelvin) Zero-point correction= 0.033319 (Hartree/Particle) Thermal correction to Energy= 0.036157 Thermal correction to Enthalpy= 0.037101 Thermal correction to Gibbs Free Energy= 0.015345 Sum of electronic and zero-point Energies= -56.498223 Sum of electronic and thermal Energies= -56.495385 Sum of electronic and thermal Enthalpies= -56.494441 Sum of electronic and thermal Free Energies= -56.516197 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.689 6.053 45.790 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.337 Vibrational 20.912 0.091 0.013 Q Log10(Q) Ln(Q) Total Bot 0.874715D-07 -7.058134 -16.251953 Total V=0 0.185181D+09 8.267597 19.036845 Vib (Bot) 0.472701D-15 -15.325413 -35.288068 Vib (V=0) 0.100073D+01 0.000317 0.000729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.670092D+02 1.826135 4.204831 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 0.000001133 0.000000000 0.000000225 3 1 -0.000000372 0.000000000 -0.000001094 4 1 -0.000000761 0.000000000 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001133 RMS 0.000000578 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 N 2 H 1 0.000000( 1) 3 H 1 0.000000( 2) 2 0.000002( 4) 4 H 1 0.000000( 3) 2 -0.000002( 5) 3 0.000000( 6) 0 ------------------------------------------------------------------------ Internal Forces: Max 0.000002142 RMS 0.000001247 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 0.51086 B2 -0.00336 0.51086 B3 -0.00336 -0.00336 0.51086 A1 0.02274 0.00002 -0.02274 0.22363 A2 0.02274 -0.02274 -0.00002 0.11183 0.22363 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 -0.00283 Eigenvalues --- -0.00283 0.11052 0.32716 0.50414 0.51550 Eigenvalues --- 0.52251 Eigenvalue 1 out of range, new value = 0.002832 Eigenvector: 1 B1 0.00000 B2 0.00000 B3 0.00000 A1 0.00000 A2 0.00000 D1 1.00000 Angle between quadratic step and forces= 6.23 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 B2 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 B3 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 A1 2.09440 0.00000 0.00000 0.00002 0.00002 2.09441 A2 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000019 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-4.157772D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.0004 -DE/DX = 0.0 ! ! B2 1.0004 -DE/DX = 0.0 ! ! B3 1.0004 -DE/DX = 0.0 ! ! A1 120.0 -DE/DX = 0.0 ! ! A2 120.0 -DE/DX = 0.0 ! ! D1 180.0 -DE/DX = 0.0 ! ------------------------------------------------------------------------ GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G|H3N1|PCUSER|09-Feb-2009|1||# freq b3lyp /6-31g geom=connectivity||NH3 high symmetry d3h optimisation||0,1|N|H, 1,B1|H,1,B2,2,A1|H,1,B3,2,A2,3,D1,0||B1=1.000371|B2=1.00037151|B3=1.00 037151|A1=120.00001619|A2=120.00001619|D1=180.||Version=IA32W-G03RevE. 01|State=1-A'|HF=-56.5315419|RMSD=1.298e-009|RMSF=5.777e-007|ZeroPoint =0.0333192|Thermal=0.0361572|Dipole=0.,0.,0.|DipoleDeriv=-0.4228892,0. ,0.0000024,0.,-1.4716741,0.,-0.0000024,0.,-0.4229066,0.1843442,0.,0.00 00016,0.,0.49055,0.,0.0000032,0.,0.0975898,0.1192733,0.,0.0375661,0.,0 .490556,0.,0.0375662,0.,0.1626591,0.1192775,0.,-0.0375701,0.,0.490556, 0.,-0.037567,0.,0.1626549|Polar=8.2309311,0.,2.6051182,0.,0.,8.2309917 |PG=C03H [O(N1),SGH(H3)]|NImag=1||0.84961720,0.,-0.00952126,0.,0.,0.84 961676,-0.07303089,0.,-0.00000928,0.06257520,0.,0.00317281,0.,0.,-0.00 105725,-0.00000928,0.,-0.49338226,0.00000875,0.,0.51086058,-0.38828574 ,0.,0.18202171,0.00522723,0.,-0.00892279,0.39878166,0.,0.00317352,0.,0 .,-0.00105778,0.,0.,-0.00105725,0.18202180,0.,-0.17812603,0.03311437,0 .,-0.00873855,-0.19411764,0.,0.17465412,-0.38830182,0.,-0.18201243,0.0 0522816,0.,0.00892332,-0.01572237,0.,-0.02101911,0.39879681,0.,0.00317 352,0.,0.,-0.00105778,0.,0.,-0.00105778,0.,0.,-0.00105725,-0.18201252, 0.,-0.17810995,-0.03311384,0.,-0.00873948,0.02101804,0.,0.01221105,0.1 9410889,0.,0.17463897||0.,0.,0.,-0.00000113,0.,-0.00000022,0.00000037, 0.,0.00000109,0.00000076,0.,-0.00000087|||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 09 12:00:49 2009.