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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=H:\3rdyearlab\Module 2\Day 4\NH3_OPT_631G_OB810.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; ------------------ NH3 Optimisation 1 ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.62331 0.87309 -0.16343 H -0.22587 -0.06423 -0.16302 H -0.22585 1.3414 0.64851 H -0.22598 1.34181 -0.97526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 estimate D2E/DX2 ! ! R2 R(1,3) 1.0181 estimate D2E/DX2 ! ! R3 R(1,4) 1.0182 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7103 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7717 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7708 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8475 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 -0.623309 0.873092 -0.163425 2 1 0 -0.225868 -0.064230 -0.163023 3 1 0 -0.225850 1.341403 0.648514 4 1 0 -0.225977 1.341810 -0.975264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018102 0.000000 3 H 1.018103 1.623082 0.000000 4 H 1.018161 1.623787 1.623778 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): 293.7866649 293.5260160 190.2396950 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 11.8927360165 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) = -56.5577684299 A.U. after 10 cycles Convg = 0.3825D-09 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30572 -0.84459 -0.45034 -0.45019 -0.25316 Alpha virt. eigenvalues -- 0.07982 0.16918 0.16919 0.67843 0.67867 Alpha virt. eigenvalues -- 0.71437 0.87547 0.87548 0.88533 1.13364 Alpha virt. eigenvalues -- 1.41869 1.41894 1.83050 2.09362 2.24169 Alpha virt. eigenvalues -- 2.24219 2.34612 2.34647 2.79221 2.95029 Alpha virt. eigenvalues -- 2.95061 3.19816 3.42857 3.42884 3.90454 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703249 0.337926 0.337926 0.337938 2 H 0.337926 0.487812 -0.032398 -0.032338 3 H 0.337926 -0.032398 0.487814 -0.032339 4 H 0.337938 -0.032338 -0.032339 0.487692 Mulliken atomic charges: 1 1 N -0.717040 2 H 0.238998 3 H 0.238997 4 H 0.239046 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): = 64.8723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8461 Y= -0.0002 Z= 0.0003 Tot= 1.8461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5844 YY= -6.1601 ZZ= -6.1582 XY= 1.6117 XZ= -0.3014 YZ= -0.0011 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9501 YY= 1.4741 ZZ= 1.4760 XY= 1.6117 XZ= -0.3014 YZ= -0.0011 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.2124 YYY= -16.9034 ZZZ= 3.0183 XYY= 5.3613 XXY= -9.2408 XXZ= 1.7291 XZZ= 4.0030 YZZ= -4.6066 YYZ= 1.0042 XYZ= -0.2626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -27.2123 YYYY= -40.5768 ZZZZ= -10.7041 XXXY= 14.1546 XXXZ= -2.6491 YYYX= 11.6618 YYYZ= 2.7583 ZZZX= -1.9461 ZZZY= 2.2581 XXYY= -13.7633 XXZZ= -5.9781 YYZZ= -6.7537 XXYZ= 1.5097 YYXZ= -0.8750 ZZXY= 3.4186 N-N= 1.189273601652D+01 E-N=-1.556646316626D+02 KE= 5.604511042015D+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 0.000111083 -0.000026072 0.000037079 2 1 -0.000039290 0.000108107 -0.000075535 3 1 -0.000044970 0.000013689 -0.000127790 4 1 -0.000026822 -0.000095724 0.000166247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166247 RMS 0.000086309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186407 RMS 0.000109675 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 0.44642 R2 0.00000 0.44642 R3 0.00000 0.00000 0.44633 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 0.00788 ITU= 0 Eigenvalues --- 0.06633 0.16000 0.16000 0.44633 0.44642 Eigenvalues --- 0.44642 RFO step: Lambda=-2.82834614D-07 EMin= 6.63272039D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046984 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92393 -0.00012 0.00000 -0.00026 -0.00026 1.92367 R2 1.92394 -0.00011 0.00000 -0.00025 -0.00025 1.92368 R3 1.92405 -0.00019 0.00000 -0.00042 -0.00042 1.92363 A1 1.84499 0.00008 0.00000 0.00053 0.00052 1.84552 A2 1.84606 -0.00009 0.00000 -0.00057 -0.00057 1.84550 A3 1.84605 -0.00009 0.00000 -0.00056 -0.00056 1.84548 D1 -1.95211 -0.00001 0.00000 -0.00012 -0.00012 -1.95222 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-1.414197D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0181 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0182 -DE/DX = -0.0002 ! ! A1 A(2,1,3) 105.7103 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 105.7717 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 105.7708 -DE/DX = -0.0001 ! ! D1 D(2,1,4,3) -111.8475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.623309 0.873092 -0.163425 2 1 0 -0.225868 -0.064230 -0.163023 3 1 0 -0.225850 1.341403 0.648514 4 1 0 -0.225977 1.341810 -0.975264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018102 0.000000 3 H 1.018103 1.623082 0.000000 4 H 1.018161 1.623787 1.623778 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): 293.7866649 293.5260160 190.2396950 1|1|UNPC-CHWS-282|FOpt|RB3LYP|6-31G(d,p)|H3N1|OB810|18-Jan-2013|0||# o pt b3lyp/6-31g(d,p) nosymm geom=connectivity||NH3 Optimisation 1||0,1| N,-0.623309,0.873092,-0.163425|H,-0.225868,-0.06423,-0.163023|H,-0.225 85,1.341403,0.648514|H,-0.225977,1.34181,-0.975264||Version=EM64W-G09R evC.01|HF=-56.5577684|RMSD=3.825e-010|RMSF=8.631e-005|Dipole=0.7263259 ,-0.0000848,0.0001366|Quadrupole=-2.1933552,1.0959834,1.0973718,1.1982 542,-0.2240584,-0.0008128|PG=C01 [X(H3N1)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 10:35:37 2013.