Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2828. 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 15-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jg2710\3rd year\Y3C\Day 4\jg2710_nh3_optinput.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-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=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-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_opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.06668 1.29508 -0.00001 H 1.46411 0.3579 0.00003 H 1.46413 1.76364 0.81163 H 1.46409 1.76369 -0.81166 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 1.066684 1.295082 -0.000005 2 1 0 1.464114 0.357902 0.000033 3 1 0 1.464133 1.763639 0.811633 4 1 0 1.464085 1.763693 -0.811660 --------------------------------------------------------------------- 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): 293.7476419 293.7133186 190.3064530 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 11.8944645011 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 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=989911. 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) = -56.5577685597 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -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 0.16922 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 charges: 1 1 N -0.717035 2 H 0.239012 3 H 0.239010 4 H 0.239014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 133.0996 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= -4.3432 YY= -6.1592 ZZ= -6.1590 XY= 2.3912 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2106 YY= -0.6054 ZZ= -0.6052 XY= 2.3912 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.6283 YYY= -24.6987 ZZZ= 0.0000 XYY= -3.3580 XXY= -5.6249 XXZ= 0.0003 XZZ= -6.4545 YZZ= -7.2074 YYZ= -0.0005 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -63.3426 YYYY= -75.6814 ZZZZ= -9.7162 XXXY= -28.0106 XXXZ= 0.0006 YYYX= -22.2912 YYYZ= -0.0009 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -17.2058 XXZZ= -9.9206 YYZZ= -11.5771 XXYZ= 0.0001 YYXZ= -0.0004 ZZXY= -7.1357 N-N= 1.189446450113D+01 E-N=-1.556684588475D+02 KE= 5.604582058997D+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 0.000007147 0.000000901 -0.000004135 2 1 0.000002983 0.000004505 -0.000009228 3 1 -0.000004053 0.000006482 -0.000008097 4 1 -0.000006077 -0.000011888 0.000021460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021460 RMS 0.000008879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024268 RMS 0.000011758 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= 6.63755663D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005621 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 1.92367 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92367 A1 1.84553 0.00001 0.00000 0.00007 0.00007 1.84560 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00007 -0.00007 1.84558 D1 -1.95238 0.00000 0.00000 -0.00002 -0.00002 -1.95240 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000088 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.776657D-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 1.066684 1.295082 -0.000005 2 1 0 1.464114 0.357902 0.000033 3 1 0 1.464133 1.763639 0.811633 4 1 0 1.464085 1.763693 -0.811660 --------------------------------------------------------------------- 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): 293.7476419 293.7133186 190.3064530 1|1| IMPERIAL COLLEGE-CHWS-105|FOpt|RB3LYP|6-31G(d,p)|H3N1|JG2710|15-N ov-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||nh3_opt||0 ,1|N,1.06668441,1.29508184,-0.00000542|H,1.46411447,0.35790224,0.00003 321|H,1.46413289,1.7636385,0.81163262|H,1.46408513,1.76369288,-0.81166 04||Version=EM64W-G09RevD.01|HF=-56.5577686|RMSD=3.657e-010|RMSF=8.879 e-006|Dipole=0.7264298,-0.0000059,0.|Quadrupole=0.9000331,-0.4500946,- 0.4499385,1.7777942,0.0000726,-0.000133|PG=C01 [X(H3N1)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY 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 Nov 15 17:43:38 2013.