Entering Link 1 = C:\G09W\l1.exe PID= 3044. 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=\\ic.ac.uk\homes\jd2210\3rdyearlab\NH3\NH3_freq_JND_c3.chk --------------------------------------------------- # opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Optimisation of NH3 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N 0.11923 -0.00001 0.00001 H -0.27819 0.93719 0. H -0.27819 -0.46851 -0.81167 H -0.27821 -0.46864 0.81163 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) 105.7414 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7479 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7486 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 0.119228 -0.000005 0.000006 2 1 0 -0.278188 0.937185 0.000000 3 1 0 -0.278194 -0.468511 -0.811669 4 1 0 -0.278213 -0.468638 0.811628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000008 -0.000002 -0.119228 2 1 0 -0.452429 0.820746 0.278188 3 1 0 -0.484649 -0.802137 0.278194 4 1 0 0.937025 -0.018597 0.278213 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7476515 293.7133563 190.3064476 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944647296 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. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=1078371. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687241 A.U. after 9 cycles Convg = 0.9050D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 0.337975 0.337976 0.337975 2 H 0.337975 0.487754 -0.032373 -0.032366 3 H 0.337976 -0.032373 0.487751 -0.032365 4 H 0.337975 -0.032366 -0.032365 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239010 3 H 0.239012 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): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1589 YY= -6.1593 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8543 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7675 YYY= 0.0458 ZZZ= 1.6140 XYY= -0.7676 XXY= -0.0458 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.3110 YYYX= 0.0000 YYYZ= 0.0185 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2735 XXYZ= -0.0185 YYXZ= -0.3110 ZZXY= 0.0000 N-N= 1.189446472960D+01 E-N=-1.556684539331D+02 KE= 5.604581729294D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002498 -0.000000532 0.000008097 2 1 0.000000692 -0.000001965 0.000008452 3 1 -0.000001103 -0.000008332 0.000003900 4 1 0.000002909 0.000010829 -0.000020449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020449 RMS 0.000008050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022419 RMS 0.000010946 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 0.44663 R2 0.00000 0.44664 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= 6.63755513D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005451 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 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 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 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 A3 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 D1 1.95238 0.00000 0.00000 0.00001 0.00001 1.95239 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.604179D-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) 105.7414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7479 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7486 -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 0.119228 -0.000005 0.000006 2 1 0 -0.278188 0.937185 0.000000 3 1 0 -0.278194 -0.468511 -0.811669 4 1 0 -0.278213 -0.468638 0.811628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000008 -0.000002 -0.119228 2 1 0 -0.452429 0.820746 0.278188 3 1 0 -0.484649 -0.802137 0.278194 4 1 0 0.937025 -0.018597 0.278213 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7476515 293.7133563 190.3064476 1|1|UNPC-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|H3N1|JD2210|18-Jan-2013|0||# opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine||Optimisation of NH3 ||0,1|N,0.1192279,-0.00000525,0.00000575|H,-0.27818805,0.93718547,0.|H ,-0.27819376,-0.46851084,-0.81166875|H,-0.27821348,-0.46863792,0.81162 847||Version=EM64W-G09RevC.01|State=1-A|HF=-56.5577687|RMSD=9.050e-009 |RMSF=8.050e-006|Dipole=-0.7264298,0.000022,-0.0000271|Quadrupole=-1.2 70598,0.6352167,0.6353813,0.0000083,-0.0000037,-0.0001226|PG=C01 [X(H3 N1)]||@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 11:42:45 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=2,40=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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\jd2210\3rdyearlab\NH3\NH3_freq_JND_c3.chk ------------------- Optimisation of NH3 ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.1192279,-0.00000525,0.00000575 H,0,-0.27818805,0.93718547,0. H,0,-0.27819376,-0.46851084,-0.81166875 H,0,-0.27821348,-0.46863792,0.81162847 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) 105.7414 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7479 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7486 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 0.119228 -0.000005 0.000006 2 1 0 -0.278188 0.937185 0.000000 3 1 0 -0.278194 -0.468511 -0.811669 4 1 0 -0.278213 -0.468638 0.811628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017971 0.000000 3 H 1.017967 1.623203 0.000000 4 H 1.017992 1.623293 1.623297 0.000000 Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000008 -0.000002 -0.119228 2 1 0 -0.452429 0.820746 0.278188 3 1 0 -0.484649 -0.802137 0.278194 4 1 0 0.937025 -0.018597 0.278213 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7476515 293.7133563 190.3064476 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944647296 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\jd2210\3rdyearlab\NH3\NH3_freq_JND_c3.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=1078371. SCF Done: E(RB3LYP) = -56.5577687241 A.U. after 1 cycles Convg = 0.6390D-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 1.32D+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. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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 0.337975 0.337976 0.337975 2 H 0.337975 0.487754 -0.032373 -0.032366 3 H 0.337976 -0.032373 0.487751 -0.032365 4 H 0.337975 -0.032366 -0.032365 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239010 3 H 0.239012 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 -0.391091 2 H 0.130359 3 H 0.130361 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): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1589 YY= -6.1593 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8543 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.7675 YYY= 0.0458 ZZZ= 1.6140 XYY= -0.7676 XXY= -0.0458 XXZ= 0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.8494 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7130 XXXY= 0.0000 XXXZ= 0.3110 YYYX= 0.0000 YYYZ= 0.0185 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2735 XXYZ= -0.0185 YYXZ= -0.3110 ZZXY= 0.0000 N-N= 1.189446472960D+01 E-N=-1.556684539844D+02 KE= 5.604581731978D+01 Exact polarizability: 9.827 0.000 9.826 0.000 0.000 6.067 Approx polarizability: 11.923 0.000 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 --- -8.6537 -0.0015 -0.0010 0.0012 9.6360 13.8430 Low frequencies --- 1089.3139 1693.9223 1693.9487 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 -- 1089.3139 1693.9223 1693.9487 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7996 IR Inten -- 145.4451 13.5607 13.5562 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.01 0.07 0.00 0.07 -0.01 0.00 2 1 -0.10 0.19 -0.53 -0.47 -0.13 -0.20 -0.47 -0.37 0.16 3 1 -0.11 -0.18 -0.53 0.31 -0.03 0.24 -0.58 0.41 0.09 4 1 0.21 0.00 -0.53 0.01 -0.75 -0.04 0.15 0.11 -0.26 4 5 6 A A A Frequencies -- 3461.2789 3589.7629 3589.9225 Red. masses -- 1.0272 1.0884 1.0883 Frc consts -- 7.2509 8.2632 8.2639 IR Inten -- 1.0589 0.2690 0.2700 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 -0.01 0.00 0.01 0.08 0.00 2 1 0.26 -0.48 -0.18 -0.20 0.41 0.19 0.30 -0.52 -0.25 3 1 0.28 0.47 -0.18 -0.13 -0.26 0.12 -0.37 -0.59 0.29 4 1 -0.55 0.01 -0.18 -0.75 0.01 -0.31 -0.10 0.03 -0.04 ------------------- - 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 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09765 14.09600 9.13326 Rotational constants (GHZ): 293.74765 293.71336 190.30645 Zero-point vibrational energy 90426.6 (Joules/Mol) 21.61248 (Kcal/Mol) Vibrational temperatures: 1567.28 2437.17 2437.21 4980.00 5164.86 (Kelvin) 5165.09 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 0.855883D-07 -7.067586 -16.273717 Total V=0 0.594912D+09 8.774453 20.203924 Vib (Bot) 0.144703D-15 -15.839524 -36.471851 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 5.366849 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002497 -0.000000532 0.000008097 2 1 0.000000692 -0.000001964 0.000008452 3 1 -0.000001103 -0.000008332 0.000003899 4 1 0.000002908 0.000010828 -0.000020448 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020448 RMS 0.000008049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022418 RMS 0.000010946 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 0.44952 R2 -0.00256 0.44954 R3 -0.00257 -0.00257 0.44945 A1 0.00870 0.00870 -0.00722 0.05337 A2 0.02140 -0.00143 0.02397 -0.04151 0.14020 A3 -0.00142 0.02140 0.02397 -0.04151 -0.02111 D1 0.01808 0.01807 0.01191 0.02513 0.00319 A3 D1 A3 0.14020 D1 0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04539 0.15058 0.15953 0.44971 0.45387 Eigenvalues --- 0.45400 Angle between quadratic step and forces= 29.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005101 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 1.92369 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 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 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 A3 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 D1 1.95238 0.00000 0.00000 0.00000 0.00000 1.95238 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.469944D-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) 105.7414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7479 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7486 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 111.8631 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-281|Freq|RB3LYP|6-31G(d,p)|H3N1|JD2210|18-Jan-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq|| Optimisation of NH3||0,1|N,0.1192279,-0.00000525,0.00000575|H,-0.27818 805,0.93718547,0.|H,-0.27819376,-0.46851084,-0.81166875|H,-0.27821348, -0.46863792,0.81162847||Version=EM64W-G09RevC.01|State=1-A|HF=-56.5577 687|RMSD=6.390e-010|RMSF=8.049e-006|ZeroPoint=0.0344417|Thermal=0.0373 046|Dipole=-0.7264298,0.000022,-0.0000271|DipoleDeriv=-0.5555142,0.000 0025,-0.000007,-0.0000008,-0.3088804,-0.0000063,0.0000034,-0.0000068,- 0.308877,0.1851735,0.1861274,0.0000143,0.0937707,0.0445809,-0.0000078, 0.0000023,0.0000108,0.1613231,0.1851728,-0.0930602,-0.1611908,-0.04688 04,0.1321504,-0.0505318,-0.0812125,-0.0505514,0.0737601,0.1851679,-0.0 930697,0.1611834,-0.0468895,0.132149,0.0505459,0.0812068,0.0505474,0.0 737938|Polar=6.0673665,-0.0000262,9.8262097,0.0000137,-0.0003521,9.826 6121|PG=C01 [X(H3N1)]|NImag=0||0.22809232,-0.00000395,0.63159219,0.000 02660,0.00000358,0.63159739,-0.07602914,0.17855514,0.00000564,0.075821 52,0.11893625,-0.36069124,0.00000333,-0.14160957,0.39661652,0.00000245 ,0.00000564,-0.06038535,-0.00000207,0.00000129,0.05982614,-0.07603202, -0.08927280,-0.15465010,0.00010503,0.01133668,0.01478340,0.07582418,-0 .05946570,-0.13543554,-0.13002164,-0.01847141,-0.01796485,-0.03438273, 0.07079997,0.14400005,-0.10301710,-0.13002393,-0.28565229,-0.00242763, 0.00277967,0.00027769,0.12265456,0.14582199,0.31245366,-0.07603116,-0. 08927840,0.15461786,0.00010258,0.01133664,-0.01478378,0.00010282,0.007 13714,-0.01720983,0.07582576,-0.05946660,-0.13546541,0.13001472,-0.018 47416,-0.01796043,0.03437581,0.00713615,0.00940034,-0.01857773,0.07080 461,0.14402551,0.10298804,0.13001471,-0.28555975,0.00242406,-0.0027842 9,0.00028153,0.01721215,0.01858238,-0.02707907,-0.12262426,-0.14581280 ,0.31235729||0.00000250,0.00000053,-0.00000810,-0.00000069,0.00000196, -0.00000845,0.00000110,0.00000833,-0.00000390,-0.00000291,-0.00001083, 0.00002045|||@ SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 11:42:58 2013.