Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2748. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Oct-2013 ****************************************** %chk=H:\3rdyearlab\NBO analysis\NH3 reoptimisation\CR1411_NH3_reopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt hf/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf=conver= 9 ---------------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 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=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 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 Reptimisation ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.36698 0.50816 0.00006 H -1.00337 -0.4241 -0.00007 H -1.00336 0.9744 0.80735 H -1.00334 0.97431 -0.80734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0007 estimate D2E/DX2 ! ! R3 R(1,4) 1.0007 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5868 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5676 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.5677 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.6371 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -1.366978 0.508162 0.000061 2 1 0 -1.003373 -0.424098 -0.000072 3 1 0 -1.003356 0.974400 0.807351 4 1 0 -1.003342 0.974310 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000710 1.614691 1.614691 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): 307.6876402 307.6245061 192.3204106 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883674169 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.14D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=960784. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RHF) = -56.1955445440 A.U. after 11 cycles NFock= 11 Conv=0.16D-09 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69631 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63845 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358079 0.358070 2 H 0.358078 0.435673 -0.028904 -0.028922 3 H 0.358079 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 94.9894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= -0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4468 YY= -6.0273 ZZ= -6.0278 XY= 0.9343 XZ= 0.0002 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9462 YY= 2.4734 ZZ= 2.4728 XY= 0.9343 XZ= 0.0002 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.7032 YYY= -10.0670 ZZZ= -0.0008 XYY= 8.9717 XXY= -6.8334 XXZ= -0.0006 XZZ= 8.4974 YZZ= -2.1849 YYZ= 0.0001 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -116.4188 YYYY= -20.2689 ZZZZ= -9.1450 XXXY= 22.2089 XXXZ= 0.0019 YYYX= 13.9748 YYYZ= 0.0002 ZZZX= 0.0012 ZZZY= -0.0003 XXYY= -18.5031 XXZZ= -15.0311 YYZZ= -3.7122 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 3.5383 N-N= 1.208836741693D+01 E-N=-1.559889677349D+02 KE= 5.610845616930D+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 -0.000157114 0.000038395 -0.000067717 2 1 0.000062357 -0.000189843 0.000024872 3 1 0.000062635 0.000073732 0.000177299 4 1 0.000032122 0.000077716 -0.000134454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189843 RMS 0.000106941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200152 RMS 0.000124399 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 0.47573 R2 0.00000 0.47573 R3 0.00000 0.00000 0.47564 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 0.01019 ITU= 0 Eigenvalues --- 0.06258 0.16000 0.16000 0.47564 0.47573 Eigenvalues --- 0.47573 RFO step: Lambda=-2.46917772D-07 EMin= 6.25786011D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032817 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R2 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R3 1.89107 0.00016 0.00000 0.00033 0.00033 1.89140 A1 1.87774 -0.00002 0.00000 -0.00007 -0.00007 1.87767 A2 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 A3 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 D1 -2.01825 -0.00001 0.00000 -0.00021 -0.00021 -2.01846 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000328 0.001200 YES Predicted change in Energy=-1.234607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0007 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0007 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 107.5868 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5676 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5677 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6371 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.366978 0.508162 0.000061 2 1 0 -1.003373 -0.424098 -0.000072 3 1 0 -1.003356 0.974400 0.807351 4 1 0 -1.003342 0.974310 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000710 1.614691 1.614691 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): 307.6876402 307.6245061 192.3204106 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|6-31G(d,p)|H3N1|CR1411|11-Oct- 2013|0||# opt hf/6-31g(d,p) nosymm geom=connectivity int=ultrafine scf =conver=9||NH3 Reptimisation||0,1|N,-1.366978,0.508162,0.000061|H,-1.0 03373,-0.424098,-0.000072|H,-1.003356,0.9744,0.807351|H,-1.003342,0.97 431,-0.80734||Version=EM64W-G09RevD.01|HF=-56.1955445|RMSD=1.613e-010| RMSF=1.069e-004|Dipole=0.723336,0.0000308,-0.0000693|Quadrupole=-3.677 37,1.8388886,1.8384814,0.6946144,0.0001539,0.0002365|PG=C01 [X(H3N1)]| |@ OLD AGE AND TREACHERY WILL ALWAYS PREVAIL OVER YOUTH AND SKILL. 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 Oct 11 12:34:22 2013.