Entering Link 1 = C:\G09W\l1.exe PID= 3192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 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 19-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\sdb10\3rdyearlab\NH3_freq_repeat_631G.chk ------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafine ------------------------------------------------------------------- 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 freqeuncy repeat -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0. 0. -0.11923 H 0. 0.93718 0.2782 H 0.81162 -0.46859 0.2782 H -0.81162 -0.46859 0.2782 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 0.000000 0.000000 -0.119227 2 1 0 0.000000 0.937180 0.278196 3 1 0 0.811622 -0.468590 0.278196 4 1 0 -0.811622 -0.468590 0.278196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017964 0.000000 3 H 1.017964 1.623244 0.000000 4 H 1.017964 1.623244 1.623244 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 293.7375758 293.7375745 190.3113198 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 11.8946114302 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) = -56.5577687230 A.U. after 9 cycles Convg = 0.9055D-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 1.32D+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 4.92D-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 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07986 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34643 2.34643 2.79255 2.95072 Alpha virt. eigenvalues -- 2.95072 3.19856 3.42897 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703097 0.337980 0.337980 0.337980 2 H 0.337980 0.487746 -0.032369 -0.032369 3 H 0.337980 -0.032369 0.487746 -0.032369 4 H 0.337980 -0.032369 -0.032369 0.487746 Mulliken atomic charges: 1 1 N -0.717037 2 H 0.239012 3 H 0.239012 4 H 0.239012 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 -0.391106 2 H 0.130369 3 H 0.130368 4 H 0.130368 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): = 26.2371 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= 1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7160 YYYY= -9.7160 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= -0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189461143024D+01 E-N=-1.556687796101D+02 KE= 5.604587587951D+01 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.067 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.116 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 --- -10.7082 -8.7207 -7.6506 -0.0017 -0.0014 -0.0006 Low frequencies --- 1089.2623 1693.9134 1693.9171 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 -- 1089.2623 1693.9134 1693.9171 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8249 1.7995 1.7995 IR Inten -- 145.4518 13.5592 13.5591 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 -0.07 0.00 0.00 2 1 0.00 0.21 -0.53 0.00 0.15 -0.26 0.76 0.00 0.00 3 1 0.18 -0.11 -0.53 -0.39 -0.53 0.13 0.08 0.39 0.22 4 1 -0.18 -0.11 -0.53 0.39 -0.53 0.13 0.08 -0.39 -0.22 4 5 6 A A A Frequencies -- 3461.4211 3589.9770 3589.9952 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2515 8.2642 8.2643 IR Inten -- 1.0585 0.2692 0.2693 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 0.18 0.00 -0.75 -0.31 0.02 0.00 0.00 3 1 0.47 -0.27 0.18 0.34 -0.17 0.15 -0.56 0.34 -0.27 4 1 -0.47 -0.27 0.18 -0.34 -0.17 0.15 -0.56 -0.34 0.27 ------------------- - 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 -- 6.14406 6.14406 9.48310 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09716 14.09716 9.13349 Rotational constants (GHZ): 293.73758 293.73757 190.31132 Zero-point vibrational energy 90428.6 (Joules/Mol) 21.61296 (Kcal/Mol) Vibrational temperatures: 1567.20 2437.16 2437.17 4980.21 5165.17 (Kelvin) 5165.20 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038250 Thermal correction to Gibbs Free Energy= 0.016404 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541365 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285052D-07 -7.545075 -17.373178 Total V=0 0.198297D+09 8.297316 19.105276 Vib (Bot) 0.144585D-15 -15.839876 -36.472663 Vib (V=0) 0.100581D+01 0.002515 0.005791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713930D+02 1.853656 4.268200 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000000236 -0.000007235 2 1 0.000000000 0.000002206 0.000002451 3 1 0.000001704 -0.000000985 0.000002392 4 1 -0.000001704 -0.000000985 0.000002392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007235 RMS 0.000002622 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 0.63163 Y1 0.00000 0.63164 Z1 0.00000 0.00000 0.22810 X2 -0.06038 0.00000 0.00000 0.05982 Y2 0.00000 -0.36070 -0.11895 0.00000 0.39662 Z2 0.00000 -0.17857 -0.07603 0.00000 0.14163 X3 -0.28562 0.13005 -0.10301 0.00028 -0.00278 Y3 0.13005 -0.13547 0.05948 0.03438 -0.01796 Z3 -0.15465 0.08929 -0.07603 0.01479 -0.01134 X4 -0.28562 -0.13005 0.10301 0.00028 0.00278 Y4 -0.13005 -0.13547 0.05948 -0.03438 -0.01796 Z4 0.15465 0.08929 -0.07603 -0.01479 -0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07582 X3 -0.00243 0.31243 Y3 0.01847 -0.14584 0.14403 Z3 0.00010 0.12265 -0.07081 0.07583 X4 0.00243 -0.02708 -0.01858 0.01721 0.31243 Y4 0.01847 0.01858 0.00940 -0.00714 0.14584 Z4 0.00010 -0.01721 -0.00714 0.00010 -0.12265 Y4 Z4 Y4 0.14403 Z4 -0.07081 0.07583 ITU= 0 Eigenvalues --- 0.09779 0.13741 0.13741 0.55433 0.86392 Eigenvalues --- 0.86392 Angle between quadratic step and forces= 48.21 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000010 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -0.22531 -0.00001 0.00000 -0.00002 -0.00003 -0.22534 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.77101 0.00000 0.00000 -0.00001 -0.00001 1.77101 Z2 0.52571 0.00000 0.00000 0.00002 0.00001 0.52572 X3 1.53374 0.00000 0.00000 -0.00001 -0.00001 1.53374 Y3 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z3 0.52571 0.00000 0.00000 0.00002 0.00001 0.52572 X4 -1.53374 0.00000 0.00000 0.00001 0.00001 -1.53374 Y4 -0.88551 0.00000 0.00000 0.00000 0.00000 -0.88550 Z4 0.52571 0.00000 0.00000 0.00002 0.00001 0.52572 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000012 0.001200 YES Predicted change in Energy=-1.347562D-10 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP70|Freq|RB3LYP|6-31G(d,p)|H3N1|SDB10|19-Jan-2013|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=grid=ultrafine||NH 3 freqeuncy repeat||0,1|N,0.,0.,-0.11922677|H,0.,0.93718017,0.2781958| H,0.81162183,-0.46859008,0.2781958|H,-0.81162183,-0.46859008,0.2781958 ||Version=EM64W-G09RevC.01|HF=-56.5577687|RMSD=9.055e-009|RMSF=2.622e- 006|ZeroPoint=0.0344424|Thermal=0.0373054|Dipole=0.,0.,0.7264322|Dipol eDeriv=-0.3088935,0.,0.,0.,-0.3088947,-0.0000006,0.,-0.0000016,-0.5555 292,0.1613303,0.,0.,0.,0.0445996,-0.0937709,0.,-0.1861247,0.1851766,0. 0737816,0.0505465,-0.0812085,0.0505461,0.1321475,0.0468858,-0.1611894, 0.0930632,0.1851763,0.0737816,-0.0505465,0.0812085,-0.0505461,0.132147 5,0.0468858,0.1611894,0.0930632,0.1851763|Polar=9.8261205,0.,9.8261162 ,0.,-0.0000048,6.0673042|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63163065 ,0.,0.63163559,0.,0.00000100,0.22809719,-0.06038381,0.,0.,0.05982406,0 .,-0.36069777,-0.11895105,0.,0.39662202,0.,-0.17857117,-0.07603140,0., 0.14162534,0.07582377,-0.28562342,0.13004520,-0.10301261,0.00027988,-0 .00278257,-0.00242580,0.31242688,0.13004516,-0.13546891,0.05947502,0.0 3437960,-0.01796213,0.01847292,-0.14584369,0.14402976,-0.15464509,0.08 928509,-0.07603290,0.01478521,-0.01133715,0.00010381,0.12264915,-0.070 81227,0.07582535,-0.28562342,-0.13004520,0.10301261,0.00027988,0.00278 257,0.00242580,-0.02708334,-0.01858106,0.01721073,0.31242688,-0.130045 16,-0.13546891,0.05947502,-0.03437960,-0.01796213,0.01847292,0.0185810 6,0.00940128,-0.00713567,0.14584369,0.14402976,0.15464509,0.08928509,- 0.07603290,-0.01478521,-0.01133715,0.00010381,-0.01721073,-0.00713567, 0.00010373,-0.12264915,-0.07081227,0.07582535||0.,0.00000024,0.0000072 4,0.,-0.00000221,-0.00000245,-0.00000170,0.00000098,-0.00000239,0.0000 0170,0.00000098,-0.00000239|||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Jan 19 17:51:31 2013.