Entering Link 1 = C:\G09W\l1.exe PID= 4144. 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 21-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\yh1710\Desktop\3rd Year Computational\NH3_freq.chk ------------------------------------------- # freq b3lyp/6-31g 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=6,11=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 freq -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.48017 -0.60134 0.00003 H 0.67997 -1.58722 -0.00002 H 0.67999 -0.10836 0.8538 H 0.67988 -0.10838 -0.85381 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 0.480166 -0.601341 0.000026 2 1 0 0.679971 -1.587224 -0.000020 3 1 0 0.679990 -0.108360 0.853800 4 1 0 0.679882 -0.108380 -0.853806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005926 0.000000 3 H 1.005927 1.707644 0.000000 4 H 1.005945 1.707609 1.707606 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): 322.1855344 322.1684841 171.9688198 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9768540037 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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=917247. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5318861901 A.U. after 10 cycles Convg = 0.1804D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 15 NOA= 5 NOB= 5 NVA= 10 NVB= 10 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=808544. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 3.33D-16 6.67D-09 XBig12= 3.78D+00 1.16D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.33D-16 6.67D-09 XBig12= 3.69D-02 9.01D-02. 12 vectors produced by pass 2 Test12= 3.33D-16 6.67D-09 XBig12= 1.75D-04 7.42D-03. 11 vectors produced by pass 3 Test12= 3.33D-16 6.67D-09 XBig12= 2.02D-08 6.42D-05. 2 vectors produced by pass 4 Test12= 3.33D-16 6.67D-09 XBig12= 1.59D-12 6.77D-07. Inverted reduced A of dimension 49 with in-core refinement. Isotropic polarizability for W= 0.000000 6.73 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 -- -14.28486 -0.83206 -0.46686 -0.46684 -0.21973 Alpha virt. eigenvalues -- 0.08513 0.17594 0.17595 0.72280 0.74491 Alpha virt. eigenvalues -- 0.74494 0.86593 0.95544 0.95546 1.20516 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841218 0.341211 0.341211 0.341207 2 H 0.341211 0.432675 -0.031083 -0.031087 3 H 0.341211 -0.031083 0.432676 -0.031088 4 H 0.341207 -0.031087 -0.031088 0.432690 Mulliken atomic charges: 1 1 N -0.864848 2 H 0.288285 3 H 0.288284 4 H 0.288278 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 -0.670455 2 H 0.223490 3 H 0.223492 4 H 0.223473 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): = 48.2396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3390 Y= 0.0001 Z= -0.0001 Tot= 1.3390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7579 YY= -5.6687 ZZ= -5.6688 XY= -0.8052 XZ= 0.0002 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3928 YY= 0.6964 ZZ= 0.6963 XY= -0.8052 XZ= 0.0002 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -12.6119 YYY= 9.2230 ZZZ= -0.0004 XYY= -1.9965 XXY= 4.6650 XXZ= 0.0001 XZZ= -2.4809 YZZ= 4.4123 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8762 YYYY= -18.9197 ZZZZ= -9.0343 XXXY= 7.5839 XXXZ= -0.0001 YYYX= 3.4545 YYYZ= 0.0005 ZZZX= -0.0001 ZZZY= 0.0003 XXYY= -7.0940 XXZZ= -4.2889 YYZZ= -6.2680 XXYZ= 0.0001 YYXZ= -0.0001 ZZXY= 2.2215 N-N= 1.197685400365D+01 E-N=-1.560078623184D+02 KE= 5.621226579884D+01 Exact polarizability: 3.026 0.000 8.576 0.000 0.000 8.576 Approx polarizability: 3.076 0.000 9.719 0.000 0.000 9.719 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 --- -39.1265 -36.6068 -14.8960 -0.0015 -0.0011 0.0007 Low frequencies --- 459.9341 1681.1336 1681.2051 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 -- 459.9331 1681.1336 1681.2051 Red. masses -- 1.2008 1.0862 1.0862 Frc consts -- 0.1497 1.8087 1.8088 IR Inten -- 594.1036 41.4232 41.4213 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.04 -0.06 0.00 0.06 0.04 2 1 -0.56 -0.10 0.00 0.08 0.04 0.65 0.12 0.06 -0.46 3 1 -0.56 0.05 0.09 0.06 -0.64 0.33 -0.13 -0.26 0.23 4 1 -0.56 0.05 -0.09 -0.15 -0.02 -0.10 0.01 -0.69 -0.39 4 5 6 A A A Frequencies -- 3575.3753 3775.1875 3775.3984 Red. masses -- 1.0119 1.0981 1.0981 Frc consts -- 7.6216 9.2210 9.2221 IR Inten -- 0.0619 6.8644 6.8720 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 0.00 0.00 0.00 -0.03 0.08 0.00 0.08 0.03 2 1 0.08 -0.57 0.00 -0.06 0.31 0.02 0.14 -0.74 0.01 3 1 0.08 0.29 0.49 -0.09 -0.26 -0.41 -0.12 -0.30 -0.56 4 1 0.08 0.29 -0.50 0.16 0.40 -0.68 -0.02 -0.03 0.10 ------------------- - 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 -- 5.60156 5.60186 10.49458 X 0.00001 0.00006 1.00000 Y 0.88607 -0.46356 0.00002 Z 0.46356 0.88607 -0.00006 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 15.46245 15.46163 8.25319 Rotational constants (GHZ): 322.18553 322.16848 171.96882 Zero-point vibrational energy 89410.3 (Joules/Mol) 21.36957 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 661.74 2418.77 2418.88 5144.16 5431.65 (Kelvin) 5431.95 Zero-point correction= 0.034055 (Hartree/Particle) Thermal correction to Energy= 0.037147 Thermal correction to Enthalpy= 0.038091 Thermal correction to Gibbs Free Energy= 0.014914 Sum of electronic and zero-point Energies= -56.497832 Sum of electronic and thermal Energies= -56.494739 Sum of electronic and thermal Enthalpies= -56.493795 Sum of electronic and thermal Free Energies= -56.516972 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.310 7.379 48.781 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.563 Vibrational 21.533 1.417 0.777 Vibration 1 0.818 1.339 0.766 Q Log10(Q) Ln(Q) Total Bot 0.138047D-06 -6.859972 -15.795670 Total V=0 0.636816D+09 8.804014 20.271991 Vib (Bot) 0.243351D-15 -15.613767 -35.952027 Vib (Bot) 1 0.369831D+00 -0.431997 -0.994709 Vib (V=0) 0.112259D+01 0.050219 0.115634 Vib (V=0) 1 0.112191D+01 0.049959 0.115035 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.205423D+03 2.312649 5.325072 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023107 0.000011976 -0.000020329 2 1 -0.000006696 -0.000003796 0.000005565 3 1 -0.000005821 -0.000003042 0.000005696 4 1 -0.000010589 -0.000005139 0.000009067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023107 RMS 0.000011095 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 0.04907 Y1 -0.00003 0.78569 Z1 0.00006 0.00005 0.78562 X2 -0.01634 0.10619 0.00000 0.01975 Y2 0.06746 -0.45276 -0.00002 -0.08368 0.47694 Z2 0.00000 -0.00002 -0.07105 0.00000 0.00002 X3 -0.01637 -0.05309 -0.09195 -0.00170 0.00811 Y3 -0.03373 -0.16648 -0.16529 -0.01126 -0.01209 Z3 -0.05840 -0.16529 -0.35729 -0.00287 0.00767 X4 -0.01636 -0.05306 0.09190 -0.00170 0.00811 Y4 -0.03370 -0.16646 0.16526 -0.01125 -0.01210 Z4 0.05835 0.16526 -0.35728 0.00287 -0.00767 Z2 X3 Y3 Z3 X4 Z2 0.06388 X3 0.00831 0.01977 Y3 -0.03481 0.04184 0.16715 Z3 0.00358 0.07246 0.17886 0.37365 X4 -0.00831 -0.00169 0.00314 -0.01118 0.01976 Y4 0.03482 0.00314 0.01142 -0.02124 0.04181 Z4 0.00358 0.01118 0.02124 -0.01993 -0.07240 Y4 Z4 Y4 0.16713 Z4 -0.17883 0.37364 ITU= 0 Eigenvalues --- 0.02032 0.14404 0.14405 0.50755 1.01864 Eigenvalues --- 1.01878 Angle between quadratic step and forces= 52.23 degrees. Linear search not attempted -- first point. TrRot= 0.000244 0.000006 -0.000011 -0.000001 -0.000002 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.90738 0.00002 0.00000 0.00059 0.00083 0.90822 Y1 -1.13637 0.00001 0.00000 0.00001 0.00002 -1.13635 Z1 0.00005 -0.00002 0.00000 -0.00002 -0.00003 0.00002 X2 1.28496 -0.00001 0.00000 -0.00052 -0.00028 1.28468 Y2 -2.99942 0.00000 0.00000 -0.00015 -0.00015 -2.99957 Z2 -0.00004 0.00001 0.00000 0.00004 0.00003 -0.00001 X3 1.28499 -0.00001 0.00000 -0.00052 -0.00028 1.28472 Y3 -0.20477 0.00000 0.00000 0.00004 0.00005 -0.20472 Z3 1.61345 0.00001 0.00000 0.00015 0.00014 1.61359 X4 1.28479 -0.00001 0.00000 -0.00053 -0.00028 1.28451 Y4 -0.20481 -0.00001 0.00000 0.00008 0.00008 -0.20472 Z4 -1.61346 0.00001 0.00000 -0.00014 -0.00014 -1.61360 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.308896D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-141|Freq|RB3LYP|6-31G|H3N1|YH1710|21-Feb-2013|0||# freq b3lyp/6-31g nosymm geom=connectivity||NH3 freq||0,1|N,0.480166,-0.6013 41,0.000026|H,0.679971,-1.587224,-0.00002|H,0.67999,-0.10836,0.8538|H, 0.679882,-0.10838,-0.853806||Version=EM64W-G09RevC.01|HF=-56.5318862|R MSD=1.804e-009|RMSF=1.109e-005|ZeroPoint=0.0340546|Thermal=0.0371472|D ipole=0.5267865,0.0000262,-0.0000533|DipoleDeriv=-1.2176999,-0.0000141 ,0.0000452,-0.0000325,-0.3968502,-0.000013,0.0000542,-0.000013,-0.3968 152,0.4058942,0.1348962,-0.000015,0.0665025,0.0783571,-0.0000025,-0.00 00141,-0.0000121,0.1862199,0.4059011,-0.0674412,-0.1168305,-0.0332384, 0.1592512,-0.0467124,-0.0575931,-0.0467074,0.1053225,0.4059047,-0.0674 41,0.1168003,-0.0332315,0.1592419,0.0467279,0.0575529,0.0467325,0.1052 728|Polar=3.0256255,-0.0000956,8.5763484,0.0002661,0.0000206,8.5762674 |PG=C01 [X(H3N1)]|NImag=0||0.04907335,-0.00003024,0.78568876,0.0000587 2,0.00004841,0.78562429,-0.01634400,0.10618780,-0.00000218,0.01975076, 0.06746302,-0.45275728,-0.00001643,-0.08368206,0.47694300,-0.00000228, -0.00002007,-0.07104708,0.00000069,0.00001546,0.06388381,-0.01636991,- 0.05309385,-0.09195351,-0.00170455,0.00810995,0.00831317,0.01976944,-0 .03373137,-0.16647581,-0.16529183,-0.01125552,-0.01209072,-0.03481453, 0.04184330,0.16714689,-0.05840451,-0.16528618,-0.35729486,-0.00287047, 0.00766876,0.00358211,0.07245881,0.17886195,0.37364773,-0.01635944,-0. 05306371,0.09189697,-0.00170221,0.00810909,-0.00831158,-0.00169498,0.0 0314359,-0.01118382,0.01975662,-0.03370141,-0.16645568,0.16525985,-0.0 1125022,-0.01209501,0.03481914,0.00314060,0.01141964,-0.02124453,0.041 81103,0.16713105,0.05834807,0.16525784,-0.35728236,0.00287197,-0.00766 779,0.00358116,0.01118153,0.02124441,-0.01993499,-0.07240156,-0.178834 46,0.37363619||-0.00002311,-0.00001198,0.00002033,0.00000670,0.0000038 0,-0.00000557,0.00000582,0.00000304,-0.00000570,0.00001059,0.00000514, -0.00000907|||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE 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 Thu Feb 21 13:07:16 2013.