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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 27-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg1909\3rd Year\Computational Labs\3rdyearlab\NH3\NH3_freq _631GDP.chk ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 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=-5,75=-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 freq -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.11586 -3.7541 -0.00001 H 0.5133 -4.69128 0.00003 H 0.51332 -3.28554 0.81164 H 0.51327 -3.28549 -0.81166 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 0.115858 -3.754095 -0.000005 2 1 0 0.513298 -4.691279 0.000033 3 1 0 0.513315 -3.285543 0.811635 4 1 0 0.513267 -3.285489 -0.811663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.623204 0.000000 4 H 1.017995 1.623298 1.623298 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7443219 293.7093778 190.3059300 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 11.8944131276 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687215 A.U. after 9 cycles Convg = 0.9054D-08 -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=930036. 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 1.14D+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 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.34D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 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 -- -14.30568 -0.84465 -0.45030 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83051 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34638 2.34641 2.79254 2.95066 Alpha virt. eigenvalues -- 2.95070 3.19851 3.42892 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703116 0.337973 0.337973 0.337972 2 H 0.337973 0.487756 -0.032373 -0.032366 3 H 0.337973 -0.032373 0.487756 -0.032366 4 H 0.337972 -0.032366 -0.032366 0.487745 Mulliken atomic charges: 1 1 N -0.717033 2 H 0.239010 3 H 0.239010 4 H 0.239013 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 -0.391078 2 H 0.130356 3 H 0.130356 4 H 0.130366 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): = 530.8446 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.8544 YY= -6.1590 ZZ= -6.1590 XY= -6.9317 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1303 YY= 0.5651 ZZ= 0.5652 XY= -6.9317 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2316 YYY= 68.5967 ZZZ= 0.0000 XYY= 25.4238 XXY= 29.4861 XXZ= 0.0001 XZZ= -0.5984 YZZ= 23.8903 YYZ= 0.0013 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.9918 YYYY= -518.9825 ZZZZ= -9.7163 XXXY= 15.8858 XXXZ= 0.0000 YYYX= -91.4428 YYYZ= -0.0075 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.9083 XXZZ= -3.2146 YYZZ= -95.8119 XXYZ= -0.0004 YYXZ= 0.0018 ZZXY= 2.7388 N-N= 1.189441312765D+01 E-N=-1.556683381089D+02 KE= 5.604579925832D+01 Exact polarizability: 6.067 0.000 9.826 0.000 0.000 9.827 Approx polarizability: 7.116 0.000 11.922 0.000 -0.001 11.923 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 --- -6.9976 0.0009 0.0014 0.0016 11.3042 16.1325 Low frequencies --- 1089.3539 1693.9212 1693.9581 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 -- 1089.3539 1693.9212 1693.9581 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4358 13.5601 13.5552 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.06 0.03 0.00 0.03 -0.06 2 1 -0.53 -0.21 0.00 0.23 0.13 -0.35 0.12 0.07 0.67 3 1 -0.53 0.11 0.18 -0.22 -0.29 0.31 0.14 -0.59 0.25 4 1 -0.53 0.11 -0.18 -0.01 -0.65 -0.38 -0.26 0.10 -0.11 4 5 6 A A A Frequencies -- 3461.2264 3589.7293 3589.8423 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2507 8.2631 8.2636 IR Inten -- 1.0593 0.2693 0.2703 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.04 0.07 0.00 0.07 0.04 2 1 0.18 -0.55 0.00 -0.17 0.42 0.02 0.26 -0.62 0.01 3 1 0.18 0.27 0.47 -0.14 -0.18 -0.28 -0.28 -0.33 -0.59 4 1 0.18 0.27 -0.48 0.31 0.37 -0.65 0.02 0.05 -0.03 ------------------- - 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 -- 6.14392 6.14465 9.48337 X 0.00005 0.00001 1.00000 Y -0.49941 0.86637 0.00002 Z 0.86637 0.49941 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09749 14.09581 9.13323 Rotational constants (GHZ): 293.74432 293.70938 190.30593 Zero-point vibrational energy 90425.9 (Joules/Mol) 21.61231 (Kcal/Mol) Vibrational temperatures: 1567.34 2437.17 2437.22 4979.93 5164.81 (Kelvin) 5164.98 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.631 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.856137D-07 -7.067457 -16.273420 Total V=0 0.594920D+09 8.774458 20.203937 Vib (Bot) 0.144744D-15 -15.839401 -36.471568 Vib (V=0) 0.100581D+01 0.002514 0.005789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214190D+03 2.330799 5.366863 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007214 0.000002944 -0.000004620 2 1 -0.000001600 0.000003844 -0.000009136 3 1 -0.000001676 0.000005852 -0.000008162 4 1 -0.000003938 -0.000012640 0.000021918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021918 RMS 0.000008861 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 0.22810 Y1 -0.00002 0.63158 Z1 0.00004 0.00000 0.63157 X2 -0.07603 0.17856 0.00000 0.07583 Y2 0.11894 -0.36067 0.00001 -0.14162 0.39659 Z2 0.00000 0.00001 -0.06039 0.00000 -0.00001 X3 -0.07604 -0.08928 -0.15464 0.00011 0.01134 Y3 -0.05947 -0.13545 -0.13002 -0.01847 -0.01797 Z3 -0.10301 -0.13002 -0.28561 -0.00243 0.00278 X4 -0.07602 -0.08926 0.15461 0.00010 0.01134 Y4 -0.05945 -0.13546 0.13001 -0.01847 -0.01796 Z4 0.10298 0.13001 -0.28558 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05983 X3 0.01478 0.07583 Y3 -0.03438 0.07081 0.14402 Z3 0.00028 0.12265 0.14582 0.31241 X4 -0.01479 0.00010 0.00714 -0.01721 0.07582 Y4 0.03438 0.00714 0.00940 -0.01858 0.07079 Z4 0.00028 0.01721 0.01858 -0.02708 -0.12261 Y4 Z4 Y4 0.14402 Z4 -0.14581 0.31238 ITU= 0 Eigenvalues --- 0.09781 0.13741 0.13742 0.55427 0.86381 Eigenvalues --- 0.86384 Angle between quadratic step and forces= 39.38 degrees. Linear search not attempted -- first point. TrRot= -0.000016 -0.000005 0.000009 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.21894 0.00001 0.00000 -0.00001 -0.00001 0.21893 Y1 -7.09421 0.00000 0.00000 -0.00001 -0.00001 -7.09423 Z1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 X2 0.96999 0.00000 0.00000 0.00000 0.00000 0.96999 Y2 -8.86523 0.00000 0.00000 0.00001 0.00000 -8.86523 Z2 0.00006 -0.00001 0.00000 -0.00007 -0.00007 0.00000 X3 0.97002 0.00000 0.00000 0.00000 0.00000 0.97003 Y3 -6.20878 0.00001 0.00000 0.00006 0.00006 -6.20872 Z3 1.53377 -0.00001 0.00000 -0.00004 -0.00004 1.53373 X4 0.96993 0.00000 0.00000 0.00002 0.00001 0.96995 Y4 -6.20867 -0.00001 0.00000 -0.00004 -0.00005 -6.20872 Z4 -1.53382 0.00002 0.00000 0.00007 0.00008 -1.53374 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.634400D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RB3LYP|6-31G(d,p)|H3N1|JG1909|27-Feb-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafine ||NH3 freq||0,1|N,0.115858,-3.754095,-0.000005|H,0.513298,-4.691279,0. 000033|H,0.513315,-3.285543,0.811635|H,0.513267,-3.285489,-0.811663||V ersion=EM64W-G09RevC.01|HF=-56.5577687|RMSD=9.054e-009|RMSF=8.861e-006 |ZeroPoint=0.0344414|Thermal=0.0373043|Dipole=0.7264386,-0.0000086,-0. 0000004|DipoleDeriv=-0.5554919,0.0000022,0.0000042,-0.000004,-0.308874 5,-0.0000053,0.0000131,-0.0000053,-0.3088671,0.1851622,0.1861311,0.000 005,0.093774,0.0445835,-0.0000066,-0.0000033,0.0000092,0.1613221,0.185 1568,-0.0930722,-0.1611944,-0.046886,0.132141,-0.0505375,-0.081215,-0. 0505547,0.0737689,0.1851728,-0.093061,0.1611852,-0.0468841,0.13215,0.0 505494,0.0812052,0.0505508,0.0737762|Polar=6.0674729,-0.0000625,9.8263 159,0.0001955,-0.0003498,9.8267257|PG=C01 [X(H3N1)]|NImag=0||0.2280979 8,-0.00001833,0.63157676,0.00003830,-0.00000105,0.63157290,-0.07603473 ,0.17856228,-0.00000268,0.07582647,0.11894316,-0.36066801,0.00001103,- 0.14161722,0.39659313,-0.00000282,0.00001076,-0.06038550,0.00000459,-0 .00000677,0.05982741,-0.07604160,-0.08928073,-0.15464319,0.00010592,0. 01133785,0.01478357,0.07583317,-0.05947104,-0.13545061,-0.13002275,-0. 01847254,-0.01796649,-0.03438103,0.07080696,0.14401664,-0.10301165,-0. 13002314,-0.28560810,-0.00242718,0.00277938,0.00027802,0.12264944,0.14 582333,0.31240917,-0.07602165,-0.08926322,0.15460757,0.00010234,0.0113 3620,-0.01478533,0.00010251,0.00713662,-0.01721060,0.07581679,-0.05945 379,-0.13545814,0.13001277,-0.01847253,-0.01795864,0.03437704,0.007135 92,0.00940047,-0.01857957,0.07079040,0.14401632,0.10297617,0.13001344, -0.28557930,0.00242528,-0.00278365,0.00028007,0.01721018,0.01858045,-0 .02707909,-0.12261163,-0.14581024,0.31237833||-0.00000721,-0.00000294, 0.00000462,0.00000160,-0.00000384,0.00000914,0.00000168,-0.00000585,0. 00000816,0.00000394,0.00001264,-0.00002192|||@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 27 15:41:35 2013.