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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 17-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\jd2210\3rdyearlab\NH3_opt_JND.chk ----------------------------------------------- # 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=15/3(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=3/1; 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; ------------------- Optimisation of NH3 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.54651 0.42056 -0.00001 H -0.14906 0.88912 0.81163 H -0.14908 -0.51662 0.00003 H -0.14911 0.88917 -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) 105.7414 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 -0.546512 0.420561 -0.000005 2 1 0 -0.149064 0.889117 0.811633 3 1 0 -0.149082 -0.516619 0.000033 4 1 0 -0.149111 0.889172 -0.811660 --------------------------------------------------------------------- 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 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): 293.7476518 293.7133566 190.3064486 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 11.8944647451 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=1020743. 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 Convg = 0.3791D-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 0.337975 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 -0.717035 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): = 40.2464 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= -10.3004 YY= -6.1592 ZZ= -6.1590 XY= 0.7765 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7609 YY= 1.3804 ZZ= 1.3805 XY= 0.7765 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.8063 YYY= -8.5398 ZZZ= 0.0000 XYY= 3.8077 XXY= -4.3319 XXZ= 0.0000 XZZ= 3.4811 YZZ= -1.8213 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6026 YYYY= -17.5459 ZZZZ= -9.7162 XXXY= 5.8064 XXXZ= 0.0000 YYYX= 4.5464 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -6.9458 XXZZ= -5.1240 YYZZ= -3.6813 XXYZ= 0.0000 YYXZ= 0.0001 ZZXY= 1.4470 N-N= 1.189446474514D+01 E-N=-1.556684594029D+02 KE= 5.604582066072D+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 0.000007117 0.000000431 -0.000004613 2 1 -0.000003860 0.000006678 -0.000007772 3 1 0.000002860 0.000004769 -0.000009176 4 1 -0.000006118 -0.000011878 0.000021560 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021560 RMS 0.000008900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024360 RMS 0.000011772 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= 6.63755521D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005617 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 -0.00001 -0.00001 1.92368 R2 1.92368 0.00000 0.00000 -0.00001 -0.00001 1.92367 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 1.84565 -0.00001 0.00000 -0.00007 -0.00007 1.84558 A3 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 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=-1.776567D-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 -0.546512 0.420561 -0.000005 2 1 0 -0.149064 0.889117 0.811633 3 1 0 -0.149082 -0.516619 0.000033 4 1 0 -0.149111 0.889172 -0.811660 --------------------------------------------------------------------- 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 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): 293.7476518 293.7133566 190.3064486 1|1|UNPC-CHWS-280|FOpt|RB3LYP|6-31G(d,p)|H3N1|JD2210|17-Jan-2013|0||# opt b3lyp/6-31g(d,p) nosymm geom=connectivity||Optimisation of NH3||0, 1|N,-0.546512,0.420561,-0.000005|H,-0.149064,0.889117,0.811633|H,-0.14 9082,-0.516619,0.000033|H,-0.149111,0.889172,-0.81166||Version=EM64W-G 09RevC.01|HF=-56.5577686|RMSD=3.791e-010|RMSF=8.900e-006|Dipole=0.7264 297,-0.0000061,0.0000002|Quadrupole=-2.0526679,1.0262651,1.0264028,0.5 773107,0.0000719,-0.0001325|PG=C01 [X(H3N1)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 17 17:06:40 2013.