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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 01-Mar-2013 ****************************************** %chk=C:\Users\NF710\Documents\3rdyearlab\Module2\NH3NFOPVIB.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; ------------- NH3 frequency ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 4.14525 -0.36853 0. H 4.54269 0.10004 -0.81176 H 4.54269 0.10004 0.81176 H 4.54266 -1.30584 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 4.145252 -0.368526 0.000000 2 1 0 4.542691 0.100041 -0.811756 3 1 0 4.542691 0.100041 0.811756 4 1 0 4.542662 -1.305840 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018067 0.000000 3 H 1.018067 1.623512 0.000000 4 H 1.018083 1.623407 1.623407 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group CS[SG(HN),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Rotational constants (GHZ): 293.6995765 293.6603605 190.2648735 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. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8933345917 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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= 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=1020743. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577685282 A.U. after 10 cycles Convg = 0.3790D-09 -V/T = 2.0091 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 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=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=1111 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=929672. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.32D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.91D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.32D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.58 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 -- -14.30571 -0.84461 -0.45029 -0.45026 -0.25316 Alpha virt. eigenvalues -- 0.07983 0.16919 0.16920 0.67852 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87550 0.87551 0.88540 1.13367 Alpha virt. eigenvalues -- 1.41878 1.41882 1.83049 2.09368 2.24200 Alpha virt. eigenvalues -- 2.24207 2.34628 2.34636 2.79234 2.95051 Alpha virt. eigenvalues -- 2.95054 3.19828 3.42878 3.42881 3.90456 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703203 0.337946 0.337946 0.337940 2 H 0.337946 0.487759 -0.032355 -0.032365 3 H 0.337946 -0.032355 0.487759 -0.032365 4 H 0.337940 -0.032365 -0.032365 0.487787 Mulliken atomic charges: 1 1 N -0.717035 2 H 0.239016 3 H 0.239016 4 H 0.239003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.390965 2 H 0.130331 3 H 0.130331 4 H 0.130303 Sum of APT charges= 0.00000 APT 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 APT charges= 0.00000 Electronic spatial extent (au): = 668.8092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= -0.0001 Z= 0.0000 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0239 YY= -6.1592 ZZ= -6.1587 XY= -0.6811 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7885 YY= -4.3945 ZZ= -4.3941 XY= -0.6811 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -9.2546 YYY= 6.0405 ZZZ= 0.0000 XYY= -25.1655 XXY= -2.5913 XXZ= 0.0000 XZZ= -25.4142 YZZ= 3.0390 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.2503 YYYY= -13.6028 ZZZZ= -9.7173 XXXY= 3.3993 XXXZ= 0.0000 YYYX= 24.4165 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -107.0847 XXZZ= -108.0295 YYZZ= -4.6427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.9581 N-N= 1.189333459174D+01 E-N=-1.556659548889D+02 KE= 5.604536075862D+01 Exact polarizability: 6.068 0.000 9.829 0.000 0.000 9.829 Approx polarizability: 7.117 0.000 11.925 0.000 0.000 11.926 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 --- -0.0014 -0.0007 0.0017 14.7018 38.5415 45.0360 Low frequencies --- 1089.8696 1694.2609 1694.3007 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 -- 1089.8696 1694.2609 1694.3007 Red. masses -- 1.1800 1.0645 1.0644 Frc consts -- 0.8258 1.8003 1.8003 IR Inten -- 145.4117 13.5551 13.5500 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 0.00 0.00 0.00 0.07 2 1 -0.53 0.11 -0.18 -0.13 -0.53 -0.39 0.22 -0.39 -0.08 3 1 -0.53 0.11 0.18 -0.13 -0.53 0.39 -0.22 0.39 -0.08 4 1 -0.53 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 -0.76 4 5 6 A A A Frequencies -- 3459.8753 3588.2557 3588.4632 Red. masses -- 1.0272 1.0883 1.0884 Frc consts -- 7.2449 8.2562 8.2573 IR Inten -- 1.0617 0.2730 0.2708 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 0.08 0.00 0.00 0.00 0.08 2 1 0.18 0.27 -0.47 -0.15 -0.17 0.34 0.27 0.34 -0.56 3 1 0.18 0.27 0.47 -0.15 -0.17 -0.34 -0.27 -0.34 -0.56 4 1 0.18 -0.55 0.00 0.31 -0.75 0.00 0.00 0.00 0.02 ------------------- - 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 -- 6.14485 6.14568 9.48541 X 0.00000 -0.00003 1.00000 Y 0.00000 1.00000 0.00003 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09534 14.09346 9.13126 Rotational constants (GHZ): 293.69958 293.66036 190.26487 Zero-point vibrational energy 90407.9 (Joules/Mol) 21.60801 (Kcal/Mol) Vibrational temperatures: 1568.08 2437.66 2437.72 4977.98 5162.69 (Kelvin) 5162.99 Zero-point correction= 0.034435 (Hartree/Particle) Thermal correction to Energy= 0.037297 Thermal correction to Enthalpy= 0.038242 Thermal correction to Gibbs Free Energy= 0.015358 Sum of electronic and zero-point Energies= -56.523334 Sum of electronic and thermal Energies= -56.520471 Sum of electronic and thermal Enthalpies= -56.519527 Sum of electronic and thermal Free Energies= -56.542410 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.404 6.325 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.627 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.862588D-07 -7.064197 -16.265914 Total V=0 0.595070D+09 8.774568 20.204190 Vib (Bot) 0.145795D-15 -15.836257 -36.464329 Vib (V=0) 0.100579D+01 0.002508 0.005775 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214247D+03 2.330915 5.367131 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000077398 -0.000033882 0.000000000 2 1 -0.000023565 -0.000031511 0.000083198 3 1 -0.000023565 -0.000031511 -0.000083198 4 1 -0.000030269 0.000096904 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096904 RMS 0.000053530 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 0.22804 Y1 0.00003 0.63108 Z1 0.00000 0.00000 0.63126 X2 -0.07602 -0.08922 0.15451 0.07582 Y2 -0.05940 -0.13538 0.12988 0.07074 0.14396 Z2 0.10289 0.12987 -0.28541 -0.12252 -0.14567 X3 -0.07602 -0.08922 -0.15451 0.00010 0.00714 Y3 -0.05940 -0.13538 -0.12988 0.00714 0.00939 Z3 -0.10289 -0.12987 -0.28541 -0.01721 -0.01858 X4 -0.07600 0.17841 0.00000 0.00011 -0.01848 Y4 0.11877 -0.36032 0.00000 0.01134 -0.01797 Z4 0.00000 0.00000 -0.06044 -0.01478 0.03437 Z2 X3 Y3 Z3 X4 Z2 0.31221 X3 0.01721 0.07582 Y3 0.01858 0.07074 0.14396 Z3 -0.02707 0.12252 0.14567 0.31221 X4 0.00243 0.00011 -0.01848 -0.00243 0.07578 Y4 -0.00278 0.01134 -0.01797 0.00278 -0.14146 Z4 0.00028 0.01478 -0.03437 0.00028 0.00000 Y4 Z4 Y4 0.39626 Z4 0.00000 0.05989 ITU= 0 Eigenvalues --- 0.09790 0.13746 0.13747 0.55382 0.86309 Eigenvalues --- 0.86325 Angle between quadratic step and forces= 34.49 degrees. Linear search not attempted -- first point. TrRot= -0.000009 -0.000092 0.000000 0.000004 0.000000 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 7.83339 0.00008 0.00000 -0.00001 -0.00001 7.83338 Y1 -0.69641 -0.00003 0.00000 -0.00005 -0.00007 -0.69649 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 8.58444 -0.00002 0.00000 0.00002 0.00001 8.58446 Y2 0.18905 -0.00003 0.00000 -0.00003 -0.00005 0.18900 Z2 -1.53400 0.00008 0.00000 0.00026 0.00026 -1.53373 X3 8.58444 -0.00002 0.00000 0.00002 0.00001 8.58446 Y3 0.18905 -0.00003 0.00000 -0.00003 -0.00005 0.18900 Z3 1.53400 -0.00008 0.00000 -0.00026 -0.00026 1.53373 X4 8.58439 -0.00003 0.00000 -0.00003 -0.00002 8.58437 Y4 -2.46768 0.00010 0.00000 0.00019 0.00017 -2.46751 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.261645D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP81|Freq|RB3LYP|6-31G(d,p)|H3N1|NF710|01-Mar-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 frequency||0,1|N, 4.145252,-0.368526,0.|H,4.542691,0.100041,-0.811756|H,4.542691,0.10004 1,0.811756|H,4.542662,-1.30584,0.||Version=EM64W-G09RevC.01|HF=-56.557 7685|RMSD=3.790e-010|RMSF=5.353e-005|ZeroPoint=0.0344346|Thermal=0.037 2974|Dipole=0.7263784,-0.0000587,0.|DipoleDeriv=-0.5554437,-0.0000107, 0.,-0.0000082,-0.3087164,0.,0.,0.,-0.3087352,0.1851519,-0.0930621,0.16 11806,-0.04688,0.1321157,0.0505388,0.0812142,0.050561,0.0737255,0.1851 519,-0.0930621,-0.1611806,-0.04688,0.1321157,-0.0505388,-0.0812142,-0. 050561,0.0737255,0.1851399,0.1861349,0.,0.0937682,0.0444851,0.,0.,0.,0 .1612842|Polar=6.0675321,-0.0002196,9.8288372,0.,0.,9.8294794|PG=CS [S G(H1N1),X(H2)]|NImag=0||0.22804088,0.00003070,0.63107821,0.,0.,0.63126 244,-0.07602172,-0.08922283,0.15451438,0.07581555,-0.05940124,-0.13538 105,0.12987729,0.07073637,0.14396137,0.10288985,0.12986513,-0.28541073 ,-0.12252440,-0.14566714,0.31220809,-0.07602172,-0.08922283,-0.1545143 8,0.00009769,0.00714454,0.01720887,0.07581555,-0.05940124,-0.13538105, -0.12987729,0.00714454,0.00939220,0.01857863,0.07073637,0.14396137,-0. 10288985,-0.12986513,-0.28541073,-0.01720887,-0.01857863,-0.02707245,0 .12252440,0.14566714,0.31220809,-0.07599744,0.17841495,0.,0.00010848,- 0.01847966,0.00242567,0.00010848,-0.01847966,-0.00242567,0.07578049,0. 11877178,-0.36031612,0.,0.01134192,-0.01797252,-0.00277662,0.01134192, -0.01797252,0.00277662,-0.14145563,0.39626116,0.,0.,-0.06044097,-0.014 78111,0.03436847,0.00027509,0.01478111,-0.03436847,0.00027509,0.,0.,0. 05989080||-0.00007740,0.00003388,0.,0.00002356,0.00003151,-0.00008320, 0.00002356,0.00003151,0.00008320,0.00003027,-0.00009690,0.|||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 01 11:41:19 2013.