Entering Link 1 = C:\G09W\l1.exe PID= 2148. 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-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jtl10\Desktop\JL Comp Lab\jtl10_nh3_opt_631g_dp.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 -0.00001 0. -0.14807 H 0.00003 0.93718 0.24937 H 0.81163 -0.46856 0.24937 H -0.81166 -0.46862 0.24933 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 -0.000005 0.000001 -0.148070 2 1 0 0.000033 0.937175 0.249372 3 1 0 0.811633 -0.468561 0.249373 4 1 0 -0.811660 -0.468615 0.249325 --------------------------------------------------------------------- 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 1.623296 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): 293.7475344 293.7134103 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 11.8944651684 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) = -56.5577685599 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 -- 2.95071 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 -0.717035 2 H 0.239012 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 -0.391057 2 H 0.130348 3 H 0.130349 4 H 0.130360 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): = 26.3463 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= -6.1591 ZZ= -8.8291 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8901 YY= 0.8899 ZZ= -1.7800 XY= 0.0002 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= 2.3733 XYY= 0.0000 XXY= -0.7689 XXZ= 1.0271 XZZ= 0.0001 YZZ= 0.0000 YYZ= 1.0271 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7161 ZZZZ= -9.9429 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2894 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.3277 YYZZ= -3.3277 XXYZ= -0.2894 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189446516843D+01 E-N=-1.556684602854D+02 KE= 5.604582094493D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.067 Approx polarizability: 11.923 0.001 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 --- -30.7674 -0.0013 -0.0005 0.0004 20.3063 28.2539 Low frequencies --- 1089.5559 1694.1238 1694.1868 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 -- 1089.5559 1694.1238 1694.1868 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.8000 1.8001 IR Inten -- 145.4398 13.5557 13.5560 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.06 0.02 0.00 0.02 0.06 0.00 2 1 0.00 0.21 -0.53 0.73 0.04 -0.07 -0.19 0.14 -0.25 3 1 0.18 -0.11 -0.53 -0.02 0.24 0.25 -0.40 -0.61 0.07 4 1 -0.18 -0.11 -0.53 0.18 -0.51 -0.18 0.36 -0.41 0.18 4 5 6 A A A Frequencies -- 3460.9808 3589.3962 3589.5239 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2496 8.2615 8.2621 IR Inten -- 1.0593 0.2700 0.2709 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.07 0.03 0.00 -0.03 0.07 0.00 2 1 0.00 0.55 0.18 0.02 -0.33 -0.13 -0.01 -0.68 -0.28 3 1 0.47 -0.27 0.18 -0.36 0.23 -0.18 0.54 -0.30 0.25 4 1 -0.48 -0.27 0.18 -0.65 -0.38 0.31 -0.06 -0.01 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 -- 6.14385 6.14457 9.48334 X 0.85800 -0.51366 -0.00005 Y 0.51366 0.85800 -0.00002 Z 0.00005 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09764 14.09600 9.13326 Rotational constants (GHZ): 293.74753 293.71341 190.30652 Zero-point vibrational energy 90424.3 (Joules/Mol) 21.61193 (Kcal/Mol) Vibrational temperatures: 1567.63 2437.46 2437.55 4979.57 5164.33 (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 0.856666D-07 -7.067188 -16.272803 Total V=0 0.594908D+09 8.774450 20.203917 Vib (Bot) 0.144835D-15 -15.839127 -36.470937 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 5.366849 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004076 -0.000001429 0.000007148 2 1 -0.000009139 -0.000004094 0.000003133 3 1 -0.000008262 -0.000006329 -0.000004143 4 1 0.000021476 0.000011852 -0.000006138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021476 RMS 0.000008873 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 0.63146 Y1 0.00000 0.63144 Z1 0.00004 0.00002 0.22811 X2 -0.06041 -0.00001 0.00000 0.05985 Y2 -0.00001 -0.36057 -0.11892 0.00001 0.39653 Z2 0.00000 -0.17858 -0.07604 0.00000 0.14161 X3 -0.28554 0.12998 -0.10299 0.00027 -0.00278 Y3 0.12999 -0.13543 0.05946 0.03438 -0.01798 Z3 -0.15462 0.08929 -0.07605 0.01479 -0.01135 X4 -0.28551 -0.12997 0.10295 0.00028 0.00278 Y4 -0.12998 -0.13544 0.05944 -0.03438 -0.01797 Z4 0.15458 0.08927 -0.07603 -0.01479 -0.01134 Z2 X3 Y3 Z3 X4 Z2 0.07582 X3 -0.00243 0.31236 Y3 0.01848 -0.14578 0.14401 Z3 0.00011 0.12262 -0.07080 0.07583 X4 0.00243 -0.02709 -0.01858 0.01721 0.31233 Y4 0.01848 0.01858 0.00940 -0.00714 0.14577 Z4 0.00011 -0.01721 -0.00714 0.00010 -0.12259 Y4 Z4 Y4 0.14402 Z4 -0.07078 0.07582 ITU= 0 Eigenvalues --- 0.09784 0.13744 0.13745 0.55420 0.86365 Eigenvalues --- 0.86368 Angle between quadratic step and forces= 40.43 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000003 -0.000004 0.000000 -0.000003 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 Y1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Z1 -0.27981 0.00001 0.00000 -0.00001 -0.00001 -0.27983 X2 0.00006 -0.00001 0.00000 -0.00007 -0.00007 0.00000 Y2 1.77100 0.00000 0.00000 -0.00001 0.00000 1.77100 Z2 0.47124 0.00000 0.00000 0.00000 0.00000 0.47124 X3 1.53376 -0.00001 0.00000 -0.00004 -0.00003 1.53373 Y3 -0.88545 -0.00001 0.00000 -0.00006 -0.00006 -0.88551 Z3 0.47125 0.00000 0.00000 0.00000 0.00000 0.47125 X4 -1.53382 0.00002 0.00000 0.00007 0.00008 -1.53374 Y4 -0.88555 0.00001 0.00000 0.00004 0.00005 -0.88551 Z4 0.47116 -0.00001 0.00000 0.00002 0.00001 0.47117 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.583587D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP74|Freq|RB3LYP|6-31G(d,p)|H3N1|JTL10|19-Nov-2012|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 frequency||0,1|N, -0.000005,0.000001,-0.14807|H,0.000033,0.937175,0.249372|H,0.811633,-0 .468561,0.249373|H,-0.81166,-0.468615,0.249325||Version=EM64W-G09RevC. 01|HF=-56.5577686|RMSD=3.791e-010|RMSF=8.873e-006|ZeroPoint=0.0344408| Thermal=0.0373037|Dipole=-0.0000002,-0.0000033,0.7264302|DipoleDeriv=- 0.3088295,0.000005,0.000013,0.000005,-0.3088421,0.0000148,0.0000045,-0 .0000016,-0.5555003,0.1613149,-0.0000091,-0.0000033,0.0000066,0.044574 4,-0.0937776,0.000005,-0.1861331,0.1851543,0.0737535,0.0505583,-0.0812 165,0.0505435,0.1321294,0.0468823,-0.1611996,0.0930729,0.1851649,0.073 7611,-0.0505542,0.0812068,-0.0505551,0.1321384,0.0468806,0.16119,0.093 0617,0.1851811|Polar=9.8271681,0.0003454,9.8266784,0.0001984,0.0000381 ,6.067338|PG=C01 [X(H3N1)]|NImag=0||0.63146256,0.00000207,0.63143756,0 .00003745,0.00002211,0.22811392,-0.06040536,-0.00001078,-0.00000282,0. 05985491,-0.00001107,-0.36057041,-0.11892419,0.00000679,0.39652536,-0. 00000269,-0.17857988,-0.07603784,0.00000460,0.14161413,0.07581592,-0.2 8554245,0.12997520,-0.10298608,0.00027419,-0.00277504,-0.00242707,0.31 235700,0.12998938,-0.13542960,0.05945940,0.03437940,-0.01798139,0.0184 8288,-0.14578403,0.14401491,-0.15461873,0.08928735,-0.07604792,0.01478 556,-0.01134578,0.00011275,0.12262338,-0.07079880,0.07583324,-0.285514 75,-0.12996650,0.10295144,0.00027626,0.00277932,0.00242516,-0.02708874 ,-0.01858474,0.01720980,0.31232723,-0.12998038,-0.13543755,0.05944267, -0.03437541,-0.01797355,0.01848288,0.01858387,0.00939608,-0.00714277,0 .14577192,0.14401503,0.15458397,0.08927041,-0.07602816,-0.01478734,-0. 01134416,0.00010917,-0.01721023,-0.00714348,0.00010193,-0.12258640,-0. 07078277,0.07581706||0.00000408,0.00000143,-0.00000715,0.00000914,0.00 000409,-0.00000313,0.00000826,0.00000633,0.00000414,-0.00002148,-0.000 01185,0.00000614|||@ IT IS A PROFOUNDLY ERRONEOUS TRUISM ... THAT WE SHOULD CULTIVATE THE HABIT OF THINKING OF WHAT WE ARE DOING. THE PRECISE OPPOSITE IS THE CASE. CIVILIZATION ADVANCES BY EXTENDING THE NUMBER OF IMPORTANT OPERATIONS WHICH WE CAN PERFORM WITHOUT THINKING ABOUT THEM. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 06:12:46 2012.