Entering Link 1 = C:\G09W\l1.exe PID= 4544. 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 18-Jan-2013 ****************************************** %chk=H:\3rdyearlab\Module 2\Day 4\OB810_NH3_FREQ.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 -0.62331 0.87309 -0.16343 H -0.22587 -0.06423 -0.16302 H -0.22585 1.3414 0.64851 H -0.22598 1.34181 -0.97526 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 -0.623309 0.873092 -0.163425 2 1 0 -0.225868 -0.064230 -0.163023 3 1 0 -0.225850 1.341403 0.648514 4 1 0 -0.225977 1.341810 -0.975264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018102 0.000000 3 H 1.018103 1.623082 0.000000 4 H 1.018161 1.623787 1.623778 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): 293.7866649 293.5260160 190.2396950 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 11.8927360165 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) = -56.5577684299 A.U. after 10 cycles Convg = 0.3825D-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 1.14D+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 4.91D-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= 9.31D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.58 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 -- -14.30572 -0.84459 -0.45034 -0.45019 -0.25316 Alpha virt. eigenvalues -- 0.07982 0.16918 0.16919 0.67843 0.67867 Alpha virt. eigenvalues -- 0.71437 0.87547 0.87548 0.88533 1.13364 Alpha virt. eigenvalues -- 1.41869 1.41894 1.83050 2.09362 2.24169 Alpha virt. eigenvalues -- 2.24219 2.34612 2.34647 2.79221 2.95029 Alpha virt. eigenvalues -- 2.95061 3.19816 3.42857 3.42884 3.90454 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703249 0.337926 0.337926 0.337938 2 H 0.337926 0.487812 -0.032398 -0.032338 3 H 0.337926 -0.032398 0.487814 -0.032339 4 H 0.337938 -0.032338 -0.032339 0.487692 Mulliken atomic charges: 1 1 N -0.717040 2 H 0.238998 3 H 0.238997 4 H 0.239046 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 -0.390936 2 H 0.130274 3 H 0.130276 4 H 0.130386 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): = 64.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8461 Y= -0.0002 Z= 0.0003 Tot= 1.8461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5844 YY= -6.1601 ZZ= -6.1582 XY= 1.6117 XZ= -0.3014 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9501 YY= 1.4741 ZZ= 1.4760 XY= 1.6117 XZ= -0.3014 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2124 YYY= -16.9034 ZZZ= 3.0183 XYY= 5.3613 XXY= -9.2408 XXZ= 1.7291 XZZ= 4.0030 YZZ= -4.6066 YYZ= 1.0042 XYZ= -0.2626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.2123 YYYY= -40.5768 ZZZZ= -10.7041 XXXY= 14.1546 XXXZ= -2.6491 YYYX= 11.6618 YYYZ= 2.7583 ZZZX= -1.9461 ZZZY= 2.2581 XXYY= -13.7633 XXZZ= -5.9781 YYZZ= -6.7537 XXYZ= 1.5097 YYXZ= -0.8750 ZZXY= 3.4186 N-N= 1.189273601652D+01 E-N=-1.556646316626D+02 KE= 5.604511042015D+01 Exact polarizability: 6.067 -0.001 9.829 0.001 -0.002 9.832 Approx polarizability: 7.117 -0.001 11.925 0.002 -0.003 11.929 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 --- -0.0011 -0.0004 -0.0003 15.6075 50.4093 53.0405 Low frequencies --- 1089.9769 1694.1509 1694.5360 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 -- 1089.9769 1694.1509 1694.5359 Red. masses -- 1.1800 1.0645 1.0644 Frc consts -- 0.8260 1.8001 1.8008 IR Inten -- 145.4149 13.5694 13.5352 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 -0.43 0.15 0.08 0.63 3 1 -0.53 0.11 0.18 -0.23 -0.22 0.28 0.11 -0.62 0.29 4 1 -0.53 0.11 -0.18 0.02 -0.66 -0.37 -0.26 0.02 -0.16 4 5 6 A A A Frequencies -- 3459.2902 3587.7315 3587.8483 Red. masses -- 1.0272 1.0884 1.0883 Frc consts -- 7.2425 8.2541 8.2542 IR Inten -- 1.0624 0.2669 0.2776 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 -0.63 0.01 3 1 0.18 0.27 0.47 -0.14 -0.19 -0.28 -0.28 -0.33 -0.59 4 1 0.18 0.28 -0.48 0.31 0.37 -0.65 0.02 0.04 -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 -- 6.14303 6.14849 9.48667 X 0.00032 0.00002 1.00000 Y -0.50473 0.86327 0.00015 Z 0.86327 0.50473 -0.00029 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09952 14.08701 9.13005 Rotational constants (GHZ): 293.78666 293.52602 190.23969 Zero-point vibrational energy 90399.0 (Joules/Mol) 21.60588 (Kcal/Mol) Vibrational temperatures: 1568.23 2437.50 2438.06 4977.14 5161.94 (Kelvin) 5162.11 Zero-point correction= 0.034431 (Hartree/Particle) Thermal correction to Energy= 0.037294 Thermal correction to Enthalpy= 0.038238 Thermal correction to Gibbs Free Energy= 0.015355 Sum of electronic and zero-point Energies= -56.523337 Sum of electronic and thermal Energies= -56.520474 Sum of electronic and thermal Enthalpies= -56.519530 Sum of electronic and thermal Free Energies= -56.542414 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.402 6.325 48.163 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.647 Vibrational 21.625 0.363 0.075 Q Log10(Q) Ln(Q) Total Bot 0.865823D-07 -7.062571 -16.262171 Total V=0 0.595156D+09 8.774631 20.204334 Vib (Bot) 0.146320D-15 -15.834695 -36.460733 Vib (V=0) 0.100579D+01 0.002507 0.005772 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214279D+03 2.330979 5.367277 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000111083 -0.000026072 0.000037079 2 1 -0.000039290 0.000108107 -0.000075535 3 1 -0.000044970 0.000013689 -0.000127790 4 1 -0.000026822 -0.000095724 0.000166247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166247 RMS 0.000086309 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 0.22798 Y1 -0.00006 0.63093 Z1 0.00012 -0.00015 0.63114 X2 -0.07600 0.17840 -0.00003 0.07578 Y2 0.11876 -0.36026 0.00012 -0.14144 0.39621 Z2 -0.00003 0.00013 -0.06045 0.00004 -0.00009 X3 -0.07602 -0.08918 -0.15448 0.00012 0.01135 Y3 -0.05936 -0.13528 -0.12978 -0.01847 -0.01800 Z3 -0.10287 -0.12977 -0.28542 -0.00244 0.00276 X4 -0.07596 -0.08916 0.15439 0.00010 0.01134 Y4 -0.05934 -0.13539 0.12981 -0.01848 -0.01794 Z4 0.10277 0.12980 -0.28527 0.00242 -0.00279 Z2 X3 Y3 Z3 X4 Z2 0.05990 X3 0.01477 0.07581 Y3 -0.03439 0.07069 0.14390 Z3 0.00027 0.12250 0.14559 0.31221 X4 -0.01479 0.00009 0.00715 -0.01720 0.07578 Y4 0.03435 0.00715 0.00939 -0.01857 0.07067 Z4 0.00028 0.01721 0.01858 -0.02705 -0.12240 Y4 Z4 Y4 0.14394 Z4 -0.14559 0.31204 ITU= 0 Eigenvalues --- 0.09793 0.13746 0.13749 0.55362 0.86282 Eigenvalues --- 0.86304 Angle between quadratic step and forces= 39.51 degrees. Linear search not attempted -- first point. TrRot= 0.000028 -0.000030 0.000051 0.000009 0.000031 0.000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.17788 0.00011 0.00000 -0.00003 -0.00004 -1.17792 Y1 1.64990 -0.00003 0.00000 -0.00010 -0.00015 1.64976 Z1 -0.30883 0.00004 0.00000 0.00017 0.00026 -0.30857 X2 -0.42683 -0.00004 0.00000 -0.00005 -0.00003 -0.42686 Y2 -0.12138 0.00011 0.00000 0.00018 0.00014 -0.12124 Z2 -0.30807 -0.00008 0.00000 -0.00059 -0.00053 -0.30860 X3 -0.42679 -0.00004 0.00000 -0.00005 -0.00003 -0.42682 Y3 2.53488 0.00001 0.00000 0.00043 0.00039 2.53527 Z3 1.22551 -0.00013 0.00000 -0.00044 -0.00038 1.22514 X4 -0.42703 -0.00003 0.00000 0.00017 0.00010 -0.42694 Y4 2.53565 -0.00010 0.00000 -0.00034 -0.00038 2.53527 Z4 -1.84298 0.00017 0.00000 0.00059 0.00065 -1.84233 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000650 0.001800 YES RMS Displacement 0.000324 0.001200 YES Predicted change in Energy=-1.315306D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-282|Freq|RB3LYP|6-31G(d,p)|H3N1|OB810|18-Jan-2013|0||# f req b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 Frequency||0,1|N,-0 .623309,0.873092,-0.163425|H,-0.225868,-0.06423,-0.163023|H,-0.22585,1 .341403,0.648514|H,-0.225977,1.34181,-0.975264||Version=EM64W-G09RevC. 01|HF=-56.5577684|RMSD=3.825e-010|RMSF=8.631e-005|ZeroPoint=0.0344312| Thermal=0.037294|Dipole=0.7263259,-0.0000848,0.0001366|DipoleDeriv=-0. 5554585,-0.0000181,0.0000398,-0.0000379,-0.3086774,-0.0000032,0.000059 3,-0.0000032,-0.3086711,0.1851264,0.1861417,0.000037,0.0937743,0.04444 5,-0.0000379,-0.0000248,0.0000944,0.1612495,0.1851325,-0.0931053,-0.16 11921,-0.0468639,0.1320735,-0.0504955,-0.0812268,-0.0506268,0.0736209, 0.1851996,-0.0930183,0.1611152,-0.0468725,0.1321589,0.0505366,0.081192 3,0.0505356,0.0738006|Polar=6.067415,-0.0007035,9.8290058,0.0014004,-0 .0022769,9.8316442|PG=C01 [X(H3N1)]|NImag=0||0.22798019,-0.00005951,0. 63093085,0.00012253,-0.00015309,0.63114402,-0.07599994,0.17839587,-0.0 0002775,0.07578170,0.11875965,-0.36025924,0.00012243,-0.14144199,0.396 20519,-0.00002569,0.00012672,-0.06044674,0.00004332,-0.00008968,0.0599 0119,-0.07601664,-0.08917960,-0.15448225,0.00012155,0.01134578,0.01476 945,0.07580522,-0.05936328,-0.13528316,-0.12978022,-0.01846959,-0.0180 0385,-0.03438532,0.07068546,0.14389683,-0.10286506,-0.12977106,-0.2854 2359,-0.00243502,0.00275685,0.00026573,0.12250435,0.14558669,0.3122063 1,-0.07596361,-0.08915676,0.15438747,0.00009669,0.01133656,-0.01478708 ,0.00008987,0.00714741,-0.01720427,0.07577704,-0.05933686,-0.13538845, 0.12981087,-0.01848429,-0.01794210,0.03434828,0.00714835,0.00939018,-0 .01857248,0.07067279,0.14394037,0.10276822,0.12979743,-0.28527369,0.00 241945,-0.00278960,0.00027982,0.01720845,0.01857884,-0.02704844,-0.122 39612,-0.14558668,0.31204231||-0.00011108,0.00002607,-0.00003708,0.000 03929,-0.00010811,0.00007554,0.00004497,-0.00001369,0.00012779,0.00002 682,0.00009572,-0.00016625|||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 10:57:38 2013.