Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7356. 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 10-May-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ml5816\Labs\Inorg Comp\MLN_nh3_opt2_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 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=15,26=4/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11915 H 0. 0.93721 0.27801 H 0.81165 -0.46861 0.27801 H -0.81165 -0.46861 0.27801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 estimate D2E/DX2 ! ! R2 R(1,3) 1.0179 estimate D2E/DX2 ! ! R3 R(1,4) 1.0179 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.762 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.762 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.762 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8978 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 0.000000 0.000000 -0.119147 2 1 0 0.000000 0.937210 0.278010 3 1 0 0.811648 -0.468605 0.278010 4 1 0 -0.811648 -0.468605 0.278010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017888 0.000000 3 H 1.017888 1.623296 0.000000 4 H 1.017888 1.623296 1.623296 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119147 2 1 0 0.000000 0.937210 -0.278010 3 1 0 -0.811648 -0.468605 -0.278010 4 1 0 0.811648 -0.468605 -0.278010 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8128406 293.8128406 190.2991547 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8953979430 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687065 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30564 -0.84466 -0.45034 -0.45034 -0.25313 Alpha virt. eigenvalues -- 0.07988 0.16926 0.16926 0.67854 0.67854 Alpha virt. eigenvalues -- 0.71438 0.87561 0.87561 0.88550 1.13360 Alpha virt. eigenvalues -- 1.41884 1.41884 1.83082 2.09372 2.24212 Alpha virt. eigenvalues -- 2.24212 2.34676 2.34676 2.79230 2.95100 Alpha virt. eigenvalues -- 2.95100 3.19886 3.42899 3.42899 3.90478 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702994 0.338039 0.338039 0.338039 2 H 0.338039 0.487659 -0.032367 -0.032367 3 H 0.338039 -0.032367 0.487659 -0.032367 4 H 0.338039 -0.032367 -0.032367 0.487659 Mulliken charges: 1 1 N -0.717110 2 H 0.239037 3 H 0.239037 4 H 0.239037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8457 Tot= 1.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1582 YY= -6.1582 ZZ= -8.7229 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8549 YY= 0.8549 ZZ= -1.7098 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7692 ZZZ= -1.6134 XYY= 0.0000 XXY= -0.7692 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7143 YYYY= -9.7143 ZZZZ= -9.7111 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3114 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2381 XXZZ= -3.2733 YYZZ= -3.2733 XXYZ= 0.3114 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189539794303D+01 E-N=-1.556705665801D+02 KE= 5.604610787822D+01 Symmetry A' KE= 5.342576342880D+01 Symmetry A" KE= 2.620344449427D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000000 0.000000000 -0.000101586 2 1 0.000000000 0.000038585 0.000033862 3 1 0.000033415 -0.000019292 0.000033862 4 1 -0.000033415 -0.000019292 0.000033862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101586 RMS 0.000038972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048739 RMS 0.000034436 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 0.44677 R2 0.00000 0.44677 R3 0.00000 0.00000 0.44677 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 0.00792 ITU= 0 Eigenvalues --- 0.06634 0.16000 0.16000 0.44677 0.44677 Eigenvalues --- 0.44677 RFO step: Lambda=-2.94912413D-08 EMin= 6.63437577D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009853 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.79D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92353 0.00005 0.00000 0.00011 0.00011 1.92364 R2 1.92353 0.00005 0.00000 0.00011 0.00011 1.92364 R3 1.92353 0.00005 0.00000 0.00011 0.00011 1.92364 A1 1.84590 0.00000 0.00000 -0.00016 -0.00016 1.84573 A2 1.84590 -0.00002 0.00000 -0.00017 -0.00016 1.84573 A3 1.84590 -0.00002 0.00000 -0.00017 -0.00016 1.84573 D1 -1.95299 0.00002 0.00000 0.00031 0.00032 -1.95267 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.473606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0179 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.762 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.762 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.762 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8978 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.119147 2 1 0 0.000000 0.937210 0.278010 3 1 0 0.811648 -0.468605 0.278010 4 1 0 -0.811648 -0.468605 0.278010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017888 0.000000 3 H 1.017888 1.623296 0.000000 4 H 1.017888 1.623296 1.623296 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119147 2 1 0 0.000000 0.937210 -0.278010 3 1 0 -0.811648 -0.468605 -0.278010 4 1 0 0.811648 -0.468605 -0.278010 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8128406 293.8128406 190.2991547 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|H3N1|ML5816|10-M ay-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||NH3 optimisation||0,1|N,0.,0.,-0.11914696|H,-0.0000000013,0.937 21012,0.27800958|H,0.8116477733,-0.4686050589,0.27800958|H,-0.81164777 2,-0.4686050611,0.27800958||Version=EM64W-G09RevD.01|State=1-A1|HF=-56 .5577687|RMSD=9.345e-009|RMSF=3.897e-005|Dipole=0.,0.,0.7261369|Quadru pole=0.6355912,0.6355912,-1.2711824,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)] ||@ THE PROBLEM WITH THE LADDER OF SUCCESS IS YOU CAN'T CLIMB IT WHILE YOU'RE TWIDDLING YOUR THUMBS. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 15:42:46 2018.