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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=\\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\NH3_freqOPT.chk ---------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine ---------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.01529 -3.78656 -0.05 H 0.38214 -4.72374 -0.04997 H 0.38216 -3.318 0.76164 H 0.38212 -3.31794 -0.86166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7413 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7486 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7479 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015286 -3.786555 -0.050003 2 1 0 0.382144 -4.723735 -0.049965 3 1 0 0.382163 -3.317999 0.761635 4 1 0 0.382115 -3.317944 -0.861658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 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): 293.7475393 293.7132442 190.3064485 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 11.8944633495 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 ********************************************************************** 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 Electronic spatial extent (au): = 538.4466 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= -8.3387 YY= -6.1590 ZZ= -6.1590 XY= -6.9915 XZ= -0.0922 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4531 YY= 0.7265 ZZ= 0.7266 XY= -6.9915 XZ= -0.0922 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0461 YYY= 69.1962 ZZZ= 0.9238 XYY= 26.6832 XXY= 31.5750 XXZ= 0.4170 XZZ= 0.2139 YZZ= 24.0902 YYZ= 0.3093 XYZ= 0.3492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5991 YYYY= -527.9253 ZZZZ= -9.8086 XXXY= 3.9611 XXXZ= 0.0523 YYYX= -103.0138 YYYZ= -3.4674 ZZZX= -0.0316 ZZZY= -3.6134 XXYY= -122.7238 XXZZ= -3.1844 YYZZ= -97.3847 XXYZ= -1.5790 YYXZ= -1.3324 ZZXY= -0.4185 N-N= 1.189446334950D+01 E-N=-1.556684508318D+02 KE= 5.604581685034D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002617 0.000007421 -0.000004327 2 1 0.000001198 -0.000001156 -0.000009201 3 1 -0.000000849 0.000006085 -0.000006227 4 1 -0.000002966 -0.000012350 0.000019756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019756 RMS 0.000008146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022598 RMS 0.000011009 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44664 R2 0.00000 0.44663 R3 0.00000 0.00000 0.44660 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00790 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44660 0.44663 Eigenvalues --- 0.44664 RFO step: Lambda= 0.00000000D+00 EMin= 6.63755979D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84553 0.00001 0.00000 0.00006 0.00006 1.84559 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95238 0.00000 0.00000 -0.00001 -0.00001 -1.95239 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000082 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.612239D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7479 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015286 -3.786555 -0.050003 2 1 0 0.382144 -4.723735 -0.049965 3 1 0 0.382163 -3.317999 0.761635 4 1 0 0.382115 -3.317944 -0.861658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 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): 293.7475393 293.7132442 190.3064485 1|1|UNPC-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|H3N1|AC4610|18-Jan-2013|0||# opt freq b3lyp/6-31g(d,p) nosymm integral=grid=ultrafine||NH3 optimisa tion||0,1|N,-0.015286,-3.786555,-0.050003|H,0.382144,-4.723735,-0.0499 65|H,0.382163,-3.317999,0.761635|H,0.382115,-3.317944,-0.861658||Versi on=EM64W-G09RevC.01|HF=-56.5577687|RMSD=9.054e-009|RMSF=8.146e-006|Dip ole=0.7264301,-0.0000062,-0.0000002|Quadrupole=-1.0803778,0.5401682,0. 5402096,-5.1980287,-0.0685618,-0.0001312|PG=C01 [X(H3N1)]||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 12:15:06 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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; Structure from the checkpoint file: \\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\NH3_freqOPT.chk ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.015286,-3.786555,-0.050003 H,0,0.382144,-4.723735,-0.049965 H,0,0.382163,-3.317999,0.761635 H,0,0.382115,-3.317944,-0.861658 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7413 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7486 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7479 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8631 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -0.015286 -3.786555 -0.050003 2 1 0 0.382144 -4.723735 -0.049965 3 1 0 0.382163 -3.317999 0.761635 4 1 0 0.382115 -3.317944 -0.861658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 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): 293.7475393 293.7132442 190.3064485 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 11.8944633495 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 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ac4610\3rd year\3rdyearlab\NH3_freqOPT.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -56.5577687216 A.U. after 1 cycles Convg = 0.6306D-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=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 1.08D+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= 3.58D-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 0.130361 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): = 538.4466 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= -8.3387 YY= -6.1590 ZZ= -6.1590 XY= -6.9915 XZ= -0.0922 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4531 YY= 0.7265 ZZ= 0.7266 XY= -6.9915 XZ= -0.0922 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0461 YYY= 69.1962 ZZZ= 0.9238 XYY= 26.6832 XXY= 31.5750 XXZ= 0.4170 XZZ= 0.2139 YZZ= 24.0902 YYZ= 0.3093 XYZ= 0.3492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5991 YYYY= -527.9253 ZZZZ= -9.8086 XXXY= 3.9611 XXXZ= 0.0523 YYYX= -103.0138 YYYZ= -3.4674 ZZZX= -0.0316 ZZZY= -3.6134 XXYY= -122.7238 XXZZ= -3.1844 YYZZ= -97.3847 XXYZ= -1.5790 YYXZ= -1.3324 ZZXY= -0.4185 N-N= 1.189446334950D+01 E-N=-1.556684508902D+02 KE= 5.604581688027D+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 --- -10.0854 -0.0012 0.0014 0.0016 9.2235 14.6778 Low frequencies --- 1089.3146 1693.9161 1693.9488 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 -- 1089.3146 1693.9161 1693.9488 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4447 13.5609 13.5560 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 -0.44 0.15 0.08 0.62 3 1 -0.53 0.11 0.18 -0.24 -0.21 0.27 0.11 -0.63 0.29 4 1 -0.53 0.11 -0.18 0.02 -0.66 -0.37 -0.26 0.01 -0.16 4 5 6 A A A Frequencies -- 3461.2762 3589.7745 3589.9054 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2509 8.2633 8.2639 IR Inten -- 1.0589 0.2691 0.2700 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 -0.13 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 -0.54 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 -- 6.14385 6.14457 9.48334 X 0.00005 0.00002 1.00000 Y -0.51708 0.85594 0.00001 Z 0.85594 0.51708 -0.00005 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09764 14.09600 9.13326 Rotational constants (GHZ): 293.74754 293.71324 190.30645 Zero-point vibrational energy 90426.5 (Joules/Mol) 21.61246 (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 0.855912D-07 -7.067571 -16.273684 Total V=0 0.594912D+09 8.774453 20.203924 Vib (Bot) 0.144707D-15 -15.839509 -36.471818 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 5.366850 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000002616 0.000007421 -0.000004327 2 1 0.000001199 -0.000001157 -0.000009201 3 1 -0.000000848 0.000006086 -0.000006227 4 1 -0.000002966 -0.000012350 0.000019755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019755 RMS 0.000008145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022597 RMS 0.000011008 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: R1 R2 R3 A1 A2 R1 0.44953 R2 -0.00256 0.44952 R3 -0.00257 -0.00257 0.44946 A1 0.00870 0.00871 -0.00722 0.05337 A2 0.02140 -0.00143 0.02398 -0.04151 0.14020 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02111 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14020 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15058 0.15953 0.44970 0.45387 Eigenvalues --- 0.45400 Angle between quadratic step and forces= 30.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 0.00000 0.00000 0.00001 0.00001 1.92368 R2 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92373 -0.00002 0.00000 -0.00004 -0.00004 1.92368 A1 1.84553 0.00001 0.00000 0.00005 0.00005 1.84559 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95238 0.00000 0.00000 -0.00001 -0.00001 -1.95238 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.476848D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7413 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7486 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7479 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RB3LYP|6-31G(d,p)|H3N1|AC4610|18-Jan-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq|| NH3 optimisation||0,1|N,-0.015286,-3.786555,-0.050003|H,0.382144,-4.72 3735,-0.049965|H,0.382163,-3.317999,0.761635|H,0.382115,-3.317944,-0.8 61658||Version=EM64W-G09RevC.01|HF=-56.5577687|RMSD=6.306e-010|RMSF=8. 145e-006|ZeroPoint=0.0344416|Thermal=0.0373046|Dipole=0.7264301,-0.000 0062,-0.0000002|DipoleDeriv=-0.5555135,0.0000052,0.0000044,-0.0000035, -0.3088843,-0.0000051,0.0000131,-0.0000051,-0.3088727,0.1851705,0.1861 259,0.0000051,0.0937728,0.0445907,-0.0000067,-0.0000033,0.0000092,0.16 13232,0.1851634,-0.0930711,-0.1611927,-0.0468855,0.1321423,-0.0505371, -0.0812136,-0.0505536,0.0737708,0.1851795,-0.09306,0.1611832,-0.046883 8,0.1321513,0.0505489,0.0812038,0.0505495,0.0737786|Polar=6.0673707,-0 .0000217,9.8262041,0.0001979,-0.0003496,9.8266243|PG=C01 [X(H3N1)]|NIm ag=0||0.22809179,-0.00002345,0.63160525,0.00003794,-0.00000169,0.63158 217,-0.07603296,0.17856960,-0.00000263,0.07582506,0.11895037,-0.360688 93,0.00001104,-0.14162430,0.39661327,-0.00000278,0.00001076,-0.0603836 9,0.00000456,-0.00000673,0.05982519,-0.07603935,-0.08928162,-0.1546440 9,0.00010574,0.01133778,0.01478370,0.07583104,-0.05947192,-0.13545415, -0.13002735,-0.01847264,-0.01796610,-0.03438124,0.07080805,0.14401958, -0.10301280,-0.13002787,-0.28561354,-0.00242711,0.00277967,0.00027820, 0.12265035,0.14582794,0.31241476,-0.07601948,-0.08926453,0.15460878,0. 00010215,0.01133615,-0.01478548,0.00010257,0.00713650,-0.01721044,0.07 581476,-0.05945501,-0.13546217,0.13001800,-0.01847266,-0.01795824,0.03 437720,0.00713579,0.00940068,-0.01857974,0.07079188,0.14401974,0.10297 765,0.13001880,-0.28558494,0.00242518,-0.00278399,0.00028030,0.0172100 3,0.01858065,-0.02707942,-0.12261286,-0.14581546,0.31238406||-0.000002 62,-0.00000742,0.00000433,-0.00000120,0.00000116,0.00000920,0.00000085 ,-0.00000609,0.00000623,0.00000297,0.00001235,-0.00001975|||@ ART, GLORY, FREEDOM FAIL, BUT NATURE STILL IS FAIR. -- BYRON Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 12:15:17 2013.