Entering Link 1 = C:\G09W\l1.exe PID= 3564. 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\ag3210\3rd year labs\Computational Labs\3rdyearlab\Week 1\ ------------------------------------------------ # 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 OPT ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.23658 1.04434 -0.14676 H 0.16085 0.10716 -0.14672 H 0.16087 1.5129 0.66488 H 0.16082 1.51295 -0.95842 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 -0.236577 1.044340 -0.146760 2 1 0 0.160853 0.107161 -0.146721 3 1 0 0.160871 1.512897 0.664878 4 1 0 0.160823 1.512951 -0.958415 --------------------------------------------------------------------- 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): 293.7479017 293.7134930 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 11.8944679599 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) = -56.5577685597 A.U. after 10 cycles Convg = 0.3791D-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 1.08D+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= 3.57D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.33D-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 0.16922 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 -0.391058 2 H 0.130348 3 H 0.130349 4 H 0.130361 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): = 66.7681 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= -9.1559 YY= -6.1592 ZZ= -6.1590 XY= 1.9282 XZ= -0.2709 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9979 YY= 0.9988 ZZ= 0.9990 XY= 1.9282 XZ= -0.2709 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7610 YYY= -20.0656 ZZZ= 2.7116 XYY= 3.5859 XXY= -9.5619 XXZ= 1.3437 XZZ= 1.6120 YZZ= -5.6631 YYZ= 0.9035 XYZ= -0.2829 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.2032 YYYY= -53.2328 ZZZZ= -10.5121 XXXY= 4.9721 XXXZ= -0.6987 YYYX= 6.8075 YYYZ= 2.9441 ZZZX= -0.6981 ZZZY= 2.4933 XXYY= -13.5436 XXZZ= -3.7550 YYZZ= -8.4825 XXYZ= 1.4033 YYXZ= -0.5262 ZZXY= 1.9048 N-N= 1.189446795993D+01 E-N=-1.556684665814D+02 KE= 5.604582186071D+01 Exact polarizability: 6.067 0.000 9.827 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 --- -30.8069 -0.0010 -0.0009 -0.0006 20.2226 28.2150 Low frequencies --- 1089.5530 1694.1234 1694.1863 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 -- 1089.5530 1694.1234 1694.1863 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.8000 1.8001 IR Inten -- 145.4405 13.5558 13.5560 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 -0.02 -0.06 0.00 0.06 -0.02 2 1 -0.53 -0.21 0.00 -0.07 -0.04 0.73 0.25 0.14 0.20 3 1 -0.53 0.11 0.18 0.25 -0.24 -0.03 -0.07 -0.62 0.40 4 1 -0.53 0.11 -0.18 -0.18 0.52 0.18 -0.18 -0.41 -0.36 4 5 6 A A A Frequencies -- 3460.9836 3589.4002 3589.5261 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2496 8.2616 8.2621 IR Inten -- 1.0593 0.2700 0.2708 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 -0.14 0.33 0.02 0.28 -0.68 0.01 3 1 0.18 0.27 0.47 -0.17 -0.23 -0.36 -0.26 -0.30 -0.55 4 1 0.18 0.27 -0.48 0.31 0.38 -0.65 -0.02 -0.01 0.06 ------------------- - 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 -- 6.14384 6.14456 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) 14.09766 14.09601 9.13326 Rotational constants (GHZ): 293.74790 293.71349 190.30652 Zero-point vibrational energy 90424.4 (Joules/Mol) 21.61194 (Kcal/Mol) Vibrational temperatures: 1567.62 2437.46 2437.55 4979.58 5164.34 (Kelvin) 5164.52 Zero-point correction= 0.034441 (Hartree/Particle) Thermal correction to Energy= 0.037304 Thermal correction to Enthalpy= 0.038248 Thermal correction to Gibbs Free Energy= 0.015365 Sum of electronic and zero-point Energies= -56.523328 Sum of electronic and thermal Energies= -56.520465 Sum of electronic and thermal Enthalpies= -56.519521 Sum of electronic and thermal Free Energies= -56.542404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.408 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 0.856655D-07 -7.067194 -16.272816 Total V=0 0.594908D+09 8.774449 20.203917 Vib (Bot) 0.144833D-15 -15.839132 -36.470949 Vib (V=0) 0.100580D+01 0.002512 0.005783 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214187D+03 2.330793 5.366848 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000006861 0.000001200 -0.000003961 2 1 0.000003163 0.000004075 -0.000009252 3 1 -0.000004043 0.000006518 -0.000008085 4 1 -0.000005981 -0.000011793 0.000021298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021298 RMS 0.000008799 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 0.22811 Y1 -0.00002 0.63144 Z1 0.00004 0.00000 0.63146 X2 -0.07603 0.17858 0.00000 0.07581 Y2 0.11892 -0.36057 0.00001 -0.14161 0.39653 Z2 0.00000 0.00001 -0.06041 0.00000 -0.00001 X3 -0.07605 -0.08929 -0.15462 0.00011 0.01135 Y3 -0.05946 -0.13543 -0.12999 -0.01848 -0.01798 Z3 -0.10299 -0.12997 -0.28554 -0.00243 0.00278 X4 -0.07603 -0.08927 0.15459 0.00011 0.01134 Y4 -0.05944 -0.13544 0.12998 -0.01848 -0.01797 Z4 0.10295 0.12997 -0.28552 0.00243 -0.00278 Z2 X3 Y3 Z3 X4 Z2 0.05985 X3 0.01479 0.07583 Y3 -0.03438 0.07080 0.14401 Z3 0.00027 0.12263 0.14578 0.31236 X4 -0.01479 0.00010 0.00714 -0.01721 0.07582 Y4 0.03438 0.00714 0.00940 -0.01858 0.07078 Z4 0.00028 0.01721 0.01858 -0.02709 -0.12259 Y4 Z4 Y4 0.14401 Z4 -0.14577 0.31233 ITU= 0 Eigenvalues --- 0.09784 0.13744 0.13745 0.55420 0.86365 Eigenvalues --- 0.86368 Angle between quadratic step and forces= 40.14 degrees. Linear search not attempted -- first point. TrRot= -0.000001 -0.000003 0.000007 0.000001 0.000003 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.44707 0.00001 0.00000 -0.00001 -0.00001 -0.44708 Y1 1.97352 0.00000 0.00000 -0.00001 -0.00001 1.97350 Z1 -0.27734 0.00000 0.00000 0.00002 0.00002 -0.27731 X2 0.30397 0.00000 0.00000 0.00000 0.00000 0.30397 Y2 0.20250 0.00000 0.00000 0.00001 0.00000 0.20251 Z2 -0.27726 -0.00001 0.00000 -0.00007 -0.00007 -0.27733 X3 0.30400 0.00000 0.00000 0.00000 0.00000 0.30400 Y3 2.85896 0.00001 0.00000 0.00006 0.00006 2.85902 Z3 1.25644 -0.00001 0.00000 -0.00004 -0.00003 1.25640 X4 0.30391 -0.00001 0.00000 0.00002 0.00001 0.30392 Y4 2.85906 -0.00001 0.00000 -0.00004 -0.00005 2.85902 Z4 -1.81114 0.00002 0.00000 0.00007 0.00008 -1.81106 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.610150D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP87|Freq|RB3LYP|6-31G(d,p)|H3N1|AG3210|25-Feb-2013|0|| # freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 OPT||0,1|N,-0.23 6577,1.04434,-0.14676|H,0.160853,0.107161,-0.146721|H,0.160871,1.51289 7,0.664878|H,0.160823,1.512951,-0.958415||Version=EM64W-G09RevC.01|HF= -56.5577686|RMSD=3.791e-010|RMSF=8.799e-006|ZeroPoint=0.0344408|Therma l=0.0373037|Dipole=0.7264295,-0.0000056,0.|DipoleDeriv=-0.5555019,0.00 00044,0.0000046,-0.0000118,-0.3088425,-0.000005,0.0000131,-0.000005,-0 .3088301,0.1851582,0.1861312,0.000005,0.0937758,0.0445711,-0.0000066,- 0.0000034,0.0000093,0.161315,0.1851638,-0.0930735,-0.1611999,-0.046882 9,0.1321311,-0.0505414,-0.081217,-0.0505573,0.0737536,0.18518,-0.09306 21,0.1611904,-0.0468811,0.1321403,0.050553,0.0812073,0.050553,0.073761 5|Polar=6.0673303,0.0000059,9.8266735,0.0002004,-0.0003484,9.8271608|P G=C01 [X(H3N1)]|NImag=0||0.22811335,-0.00001688,0.63143826,0.00003749, -0.00000242,0.63146421,-0.07603400,0.17857634,-0.00000280,0.07581228,0 .11892067,-0.36057440,0.00001139,-0.14161016,0.39652915,-0.00000290,0. 00001110,-0.06040540,0.00000472,-0.00000707,0.05985491,-0.07604956,-0. 08928822,-0.15462051,0.00011267,0.01134557,0.01478512,0.07583479,-0.05 946028,-0.13542795,-0.12998793,-0.01848307,-0.01798135,-0.03437961,0.0 7079976,0.14401338,-0.10298788,-0.12997438,-0.28554324,-0.00242704,0.0 0277506,0.00027421,0.12262537,0.14578300,0.31235774,-0.07602979,-0.089 27123,0.15458582,0.00010905,0.01134392,-0.01478694,0.00010209,0.007143 59,-0.01721045,0.07581865,-0.05944352,-0.13543591,0.12997896,-0.018483 10,-0.01797340,0.03437558,0.00714290,0.00939592,-0.01858368,0.07078371 ,0.14401339,0.10295329,0.12996570,-0.28551558,0.00242512,-0.00277938,0 .00027628,0.01721002,0.01858454,-0.02708871,-0.12258843,-0.14577085,0. 31232801||-0.00000686,-0.00000120,0.00000396,-0.00000316,-0.00000408,0 .00000925,0.00000404,-0.00000652,0.00000809,0.00000598,0.00001179,-0.0 0002130|||@ YOU SHOULDN'T LET PEOPLE DRIVE YOU CRAZY WHEN YOU KNOW IT'S WITHIN WALKING DISTANCE. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 12:54:46 2013.