Entering Link 1 = C:\G09W\l1.exe PID= 5148. 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 25-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\NH3_OPT_3_freq2.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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.18345 -2.08998 -0.13175 H 0.21398 -3.02716 -0.13171 H 0.214 -1.62142 0.67989 H 0.21395 -1.62137 -0.9434 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 -0.183451 -2.089981 -0.131748 2 1 0 0.213979 -3.027160 -0.131709 3 1 0 0.213998 -1.621424 0.679890 4 1 0 0.213950 -1.621370 -0.943403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7476767 293.7132681 190.3065162 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 11.8944651689 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) = -56.5577687216 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 1.07D+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 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487751 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 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 -0.391090 2 H 0.130362 3 H 0.130359 4 H 0.130370 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): = 183.1658 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= -8.9597 YY= -6.1591 ZZ= -6.1590 XY= -3.8590 XZ= -0.2432 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8671 YY= 0.9335 ZZ= 0.9336 XY= -3.8590 XZ= -0.2432 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3174 YYY= 37.8484 ZZZ= 2.4342 XYY= 9.3102 XXY= 18.7256 XXZ= 1.1804 XZZ= 1.2771 YZZ= 13.6411 YYZ= 0.8122 XYZ= 0.5082 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3454 YYYY= -164.7072 ZZZZ= -10.3576 XXXY= -6.9333 XXXZ= -0.4371 YYYX= -24.9245 YYYZ= -4.9886 ZZZX= -0.4963 ZZZY= -5.3914 XXYY= -42.5442 XXZZ= -3.5636 YYZZ= -33.4624 XXYZ= -2.4670 YYXZ= -1.2261 ZZXY= -2.4069 N-N= 1.189446516890D+01 E-N=-1.556684548629D+02 KE= 5.604581759240D+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 --- -10.2451 -0.0007 0.0013 0.0015 9.1071 14.6705 Low frequencies --- 1089.3141 1693.9158 1693.9487 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 -- 1089.3141 1693.9158 1693.9487 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4448 13.5608 13.5561 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.05 0.04 0.00 0.04 -0.05 2 1 -0.53 -0.21 0.00 0.21 0.12 -0.45 0.16 0.09 0.61 3 1 -0.53 0.11 0.18 -0.24 -0.19 0.27 0.10 -0.63 0.30 4 1 -0.53 0.11 -0.18 0.03 -0.66 -0.36 -0.26 0.00 -0.17 4 5 6 A A A Frequencies -- 3461.2779 3589.7745 3589.9089 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2509 8.2633 8.2639 IR Inten -- 1.0589 0.2691 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 0.00 0.00 0.00 -0.03 0.07 0.00 0.07 0.03 2 1 0.18 -0.55 0.00 -0.12 0.30 0.02 0.28 -0.69 0.01 3 1 0.18 0.27 0.47 -0.18 -0.24 -0.38 -0.25 -0.29 -0.53 4 1 0.18 0.27 -0.48 0.31 0.38 -0.65 -0.03 -0.02 0.08 ------------------- - 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 -- 6.14385 6.14457 9.48334 X 0.00005 0.00002 1.00000 Y -0.51555 0.85686 0.00001 Z 0.85686 0.51555 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09765 14.09600 9.13326 Rotational constants (GHZ): 293.74768 293.71327 190.30652 Zero-point vibrational energy 90426.6 (Joules/Mol) 21.61247 (Kcal/Mol) Vibrational temperatures: 1567.28 2437.16 2437.21 4980.00 5164.88 (Kelvin) 5165.07 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 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= -56.542403 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 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855902D-07 -7.067576 -16.273695 Total V=0 0.594912D+09 8.774453 20.203924 Vib (Bot) 0.144706D-15 -15.839514 -36.471829 Vib (V=0) 0.100581D+01 0.002515 0.005790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214187D+03 2.330793 5.366849 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002505 0.000008358 -0.000003967 2 1 0.000001500 -0.000001871 -0.000009249 3 1 -0.000001032 0.000005912 -0.000006509 4 1 -0.000002973 -0.000012399 0.000019725 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019725 RMS 0.000008232 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 0.22809 Y1 -0.00002 0.63161 Z1 0.00004 0.00000 0.63158 X2 -0.07603 0.17857 0.00000 0.07583 Y2 0.11895 -0.36069 0.00001 -0.14163 0.39662 Z2 0.00000 0.00001 -0.06038 0.00000 -0.00001 X3 -0.07604 -0.08928 -0.15464 0.00011 0.01134 Y3 -0.05947 -0.13545 -0.13003 -0.01847 -0.01797 Z3 -0.10301 -0.13003 -0.28561 -0.00243 0.00278 X4 -0.07602 -0.08926 0.15461 0.00010 0.01134 Y4 -0.05945 -0.13546 0.13002 -0.01847 -0.01796 Z4 0.10298 0.13002 -0.28558 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05982 X3 0.01478 0.07583 Y3 -0.03438 0.07081 0.14402 Z3 0.00028 0.12265 0.14583 0.31241 X4 -0.01479 0.00010 0.00714 -0.01721 0.07581 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 -0.14582 0.31238 ITU= 0 Eigenvalues --- 0.09780 0.13741 0.13742 0.55428 0.86383 Eigenvalues --- 0.86388 Angle between quadratic step and forces= 40.38 degrees. Linear search not attempted -- first point. TrRot= -0.000010 -0.000002 0.000007 0.000000 0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.34667 0.00000 0.00000 -0.00002 -0.00003 -0.34670 Y1 -3.94949 0.00001 0.00000 0.00000 -0.00001 -3.94950 Z1 -0.24897 0.00000 0.00000 0.00002 0.00002 -0.24894 X2 0.40436 0.00000 0.00000 0.00001 0.00001 0.40437 Y2 -5.72050 0.00000 0.00000 0.00000 0.00000 -5.72050 Z2 -0.24889 -0.00001 0.00000 -0.00007 -0.00007 -0.24896 X3 0.40440 0.00000 0.00000 0.00001 0.00000 0.40440 Y3 -3.06405 0.00001 0.00000 0.00006 0.00005 -3.06399 Z3 1.28481 -0.00001 0.00000 -0.00004 -0.00003 1.28477 X4 0.40431 0.00000 0.00000 0.00003 0.00002 0.40432 Y4 -3.06395 -0.00001 0.00000 -0.00005 -0.00005 -3.06399 Z4 -1.78277 0.00002 0.00000 0.00007 0.00007 -1.78270 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.485764D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP86|Freq|RB3LYP|6-31G(d,p)|H3N1|MF2310|25-Feb-2013|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|N,-0.183451,-2.089981,-0.131748|H,0.21397 9,-3.02716,-0.131709|H,0.213998,-1.621424,0.67989|H,0.21395,-1.62137,- 0.943403||Version=EM64W-G09RevC.01|HF=-56.5577687|RMSD=9.054e-009|RMSF =8.232e-006|ZeroPoint=0.0344417|Thermal=0.0373046|Dipole=0.7264302,-0. 0000059,0.|DipoleDeriv=-0.5555135,0.0000058,0.0000046,-0.0000036,-0.30 88849,-0.000005,0.0000131,-0.000005,-0.3088723,0.1851706,0.1861256,0.0 00005,0.0937729,0.0445913,-0.0000066,-0.0000034,0.0000093,0.1613232,0. 1851634,-0.0930714,-0.1611928,-0.0468855,0.1321422,-0.0505373,-0.08121 35,-0.0505538,0.0737706,0.1851795,-0.09306,0.1611832,-0.0468837,0.1321 514,0.0505488,0.0812038,0.0505495,0.0737785|Polar=6.0673704,-0.0000162 ,9.8261942,0.0002004,-0.0003483,9.826627|PG=C01 [X(H3N1)]|NImag=0||0.2 2809191,-0.00002495,0.63160754,0.00003743,-0.00000243,0.63158077,-0.07 603318,0.17857086,-0.00000278,0.07582528,0.11895157,-0.36069106,0.0000 1138,-0.14162551,0.39661539,-0.00000288,0.00001109,-0.06038336,0.00000 470,-0.00000706,0.05982489,-0.07603925,-0.08928143,-0.15464345,0.00010 575,0.01133779,0.01478370,0.07583092,-0.05947167,-0.13545428,-0.130026 93,-0.01847265,-0.01796613,-0.03438126,0.07080785,0.14401973,-0.103012 21,-0.13002748,-0.28561250,-0.00242711,0.00277967,0.00027820,0.1226497 5,0.14582758,0.31241375,-0.07601948,-0.08926448,0.15460881,0.00010215, 0.01133615,-0.01478552,0.00010258,0.00713647,-0.01721042,0.07581476,-0 .05945495,-0.13546221,0.13001799,-0.01847270,-0.01795820,0.03437723,0. 00713579,0.00940068,-0.01857977,0.07079185,0.14401973,0.10297766,0.130 01882,-0.28558490,0.00242519,-0.00278399,0.00028027,0.01721000,0.01858 062,-0.02707945,-0.12261286,-0.14581545,0.31238407||-0.00000250,-0.000 00836,0.00000397,-0.00000150,0.00000187,0.00000925,0.00000103,-0.00000 591,0.00000651,0.00000297,0.00001240,-0.00001973|||@ NATURE WILL TELL YOU A DIRECT LIE IF SHE CAN. -- CHARLES DARWIN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:40:24 2013.