Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4680. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 27-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - M Os\NH3Opt.chk Default route: MaxDisk=10GB -------------------------------------------- # opt hf/6-31g(d,p) geom=connectivity nosymm -------------------------------------------- 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=1/1,2,3; 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; 1/18=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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=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; ------ NH3Opt ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.22951 -0.80328 0. H 0.10381 -1.74609 0. H 0.10383 -0.33188 0.8165 H 0.10383 -0.33188 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 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 -0.229508 -0.803279 0.000000 2 1 0 0.103814 -1.746092 0.000000 3 1 0 0.103831 -0.331879 0.816497 4 1 0 0.103831 -0.331879 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9520801 311.9518750 188.0456685 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 12.0848820096 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= 2.18D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=960784. 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. SCF Done: E(RHF) = -56.1953252445 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53152 -1.13572 -0.62835 -0.62835 -0.41238 Alpha virt. eigenvalues -- 0.22555 0.32665 0.32665 0.89941 0.89941 Alpha virt. eigenvalues -- 0.96464 1.14188 1.16739 1.16739 1.33362 Alpha virt. eigenvalues -- 1.70368 1.70368 2.20039 2.38835 2.53385 Alpha virt. eigenvalues -- 2.53385 2.75707 2.75707 3.05373 3.34958 Alpha virt. eigenvalues -- 3.34958 3.65077 3.82868 3.82868 4.34971 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.721331 0.360096 0.360096 0.360096 2 H 0.360096 0.428725 -0.028014 -0.028014 3 H 0.360096 -0.028014 0.428725 -0.028014 4 H 0.360096 -0.028014 -0.028014 0.428725 Mulliken charges: 1 1 N -0.801620 2 H 0.267207 3 H 0.267207 4 H 0.267207 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 49.7703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7187 Y= 0.0000 Z= 0.0000 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3398 YY= -5.9375 ZZ= -5.9375 XY= -1.3806 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2682 YY= 1.1341 ZZ= 1.1341 XY= -1.3806 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1091 YYY= 13.3740 ZZZ= 0.0000 XYY= 2.7415 XXY= 7.5024 XXZ= 0.0000 XZZ= 1.6325 YZZ= 5.7039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.1399 YYYY= -29.0350 ZZZZ= -9.0500 XXXY= -4.1041 XXXZ= 0.0000 YYYX= -5.0157 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.5497 XXZZ= -3.5231 YYZZ= -8.3490 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.1205 N-N= 1.208488200959D+01 E-N=-1.559868843289D+02 KE= 5.609910351714D+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 -0.005465675 -0.000000009 0.000000000 2 1 0.001821897 0.001940022 0.000000000 3 1 0.001821889 -0.000970006 -0.001680189 4 1 0.001821889 -0.000970006 0.001680189 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465675 RMS 0.002064038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003367504 RMS 0.001982543 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 -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 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 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-3.39819668D-04 EMin= 5.63503368D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01836456 RMS(Int)= 0.00075308 Iteration 2 RMS(Cart)= 0.00041278 RMS(Int)= 0.00061293 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 R2 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 R3 1.88973 -0.00122 0.00000 -0.00256 -0.00256 1.88717 A1 1.91063 -0.00034 0.00000 -0.02305 -0.02416 1.88647 A2 1.91063 -0.00241 0.00000 -0.02546 -0.02595 1.88468 A3 1.91063 -0.00241 0.00000 -0.02546 -0.02595 1.88468 D1 -2.09439 0.00337 0.00000 0.05940 0.05846 -2.03594 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001983 0.000300 NO Maximum Displacement 0.032200 0.001800 NO RMS Displacement 0.018563 0.001200 NO Predicted change in Energy=-1.626951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.246548 -0.803421 0.000247 2 1 0 0.109461 -1.736454 -0.000434 3 1 0 0.109478 -0.336322 0.807933 4 1 0 0.109576 -0.336930 -0.807747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.998645 0.000000 3 H 0.998645 1.616733 0.000000 4 H 0.998645 1.615680 1.615680 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): 310.0323305 309.5978991 192.0138917 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 12.1101624674 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - MOs\NH3Opt.chk" B after Tr= -0.019404 -0.000148 0.000257 Rot= 1.000000 0.000000 -0.000048 -0.000028 Ang= -0.01 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=960784. 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. SCF Done: E(RHF) = -56.1955244951 A.U. after 9 cycles NFock= 9 Conv=0.71D-09 -V/T= 2.0014 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 -0.003068547 0.000084566 -0.000146436 2 1 0.001044711 -0.001386184 0.000137425 3 1 0.001044741 0.000574067 0.001269191 4 1 0.000979095 0.000727551 -0.001260181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068547 RMS 0.001244464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001708608 RMS 0.001148902 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.63D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.0454D-01 2.1979D-01 Trust test= 1.22D+00 RLast= 7.33D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50155 R2 0.02467 0.50155 R3 0.02508 0.02508 0.50238 A1 -0.01231 -0.01231 -0.01230 0.11777 A2 0.00609 0.00609 0.00638 -0.04468 0.12566 A3 0.00609 0.00609 0.00638 -0.04468 -0.03434 D1 -0.02496 -0.02496 -0.02535 0.00560 -0.01206 A3 D1 A3 0.12566 D1 -0.01206 0.03457 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04244 0.15547 0.16000 0.47688 0.47688 Eigenvalues --- 0.55484 RFO step: Lambda=-2.98944489D-05 EMin= 4.24424739D-02 Quartic linear search produced a step of 0.15784. Iteration 1 RMS(Cart)= 0.00478163 RMS(Int)= 0.00015216 Iteration 2 RMS(Cart)= 0.00004307 RMS(Int)= 0.00014477 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88717 0.00167 -0.00040 0.00421 0.00380 1.89097 R2 1.88717 0.00167 -0.00040 0.00421 0.00380 1.89097 R3 1.88717 0.00171 -0.00040 0.00431 0.00390 1.89107 A1 1.88647 -0.00024 -0.00381 -0.00465 -0.00873 1.87774 A2 1.88468 -0.00036 -0.00410 -0.00306 -0.00727 1.87741 A3 1.88468 -0.00036 -0.00410 -0.00306 -0.00727 1.87741 D1 -2.03594 0.00066 0.00923 0.00869 0.01769 -2.01825 Item Value Threshold Converged? Maximum Force 0.001709 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.010727 0.001800 NO RMS Displacement 0.004794 0.001200 NO Predicted change in Energy=-1.987590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.252224 -0.803314 0.000061 2 1 0 0.111381 -1.735574 -0.000072 3 1 0 0.111398 -0.337075 0.807351 4 1 0 0.111412 -0.337165 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 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): 307.6874952 307.6242107 192.3202926 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 12.0883633349 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 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\rj1011\Chemistry\Year 3\Computing Labs\Inorganic\Day 3 - MOs\NH3Opt.chk" B after Tr= -0.006368 0.000110 -0.000190 Rot= 1.000000 0.000000 0.000039 0.000022 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=960784. 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. SCF Done: E(RHF) = -56.1955445442 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0016 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 -0.000156803 0.000039167 -0.000067819 2 1 0.000062455 -0.000189932 0.000024915 3 1 0.000062454 0.000073383 0.000176944 4 1 0.000031895 0.000077382 -0.000134039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189932 RMS 0.000106803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199640 RMS 0.000124213 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.00D-05 DEPred=-1.99D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 5.0454D-01 6.9658D-02 Trust test= 1.01D+00 RLast= 2.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48766 R2 0.01077 0.48766 R3 0.01220 0.01220 0.49065 A1 -0.00439 -0.00439 -0.00439 0.11469 A2 0.00907 0.00907 0.00873 -0.04774 0.12520 A3 0.00908 0.00908 0.00873 -0.04774 -0.03480 D1 -0.02161 -0.02161 -0.02074 0.00803 -0.01502 A3 D1 A3 0.12520 D1 -0.01502 0.04370 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04632 0.15635 0.16000 0.47688 0.47688 Eigenvalues --- 0.51588 RFO step: Lambda=-1.57007902D-07 EMin= 4.63216860D-02 Quartic linear search produced a step of 0.04055. Iteration 1 RMS(Cart)= 0.00026145 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.00020 0.00015 0.00023 0.00039 1.89136 R2 1.89097 0.00020 0.00015 0.00023 0.00039 1.89136 R3 1.89107 0.00016 0.00016 0.00013 0.00029 1.89136 A1 1.87774 -0.00002 -0.00035 0.00019 -0.00017 1.87757 A2 1.87741 0.00004 -0.00029 0.00047 0.00018 1.87759 A3 1.87741 0.00004 -0.00029 0.00047 0.00018 1.87759 D1 -2.01825 -0.00001 0.00072 -0.00069 0.00002 -2.01823 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.088495D-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) 107.5676 -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 -0.252224 -0.803314 0.000061 2 1 0 0.111381 -1.735574 -0.000072 3 1 0 0.111398 -0.337075 0.807351 4 1 0 0.111412 -0.337165 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000658 0.000000 3 H 1.000658 1.614847 0.000000 4 H 1.000711 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): 307.6874952 307.6242107 192.3202926 ********************************************************************** 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 -- 1.69630 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 3.63844 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435673 -0.028904 -0.028922 3 H 0.358078 -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): = 49.9909 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= -9.3478 YY= -6.0275 ZZ= -6.0278 XY= -1.4768 XZ= 0.0000 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2134 YY= 1.1069 ZZ= 1.1065 XY= -1.4768 XZ= 0.0000 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.5876 YYY= 13.6472 ZZZ= -0.0008 XYY= 2.9642 XXY= 7.5091 XXZ= -0.0004 XZZ= 1.7779 YZZ= 5.7205 YYZ= -0.0010 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6184 YYYY= -29.6592 ZZZZ= -9.1450 XXXY= -4.4886 XXXZ= 0.0004 YYYX= -5.4367 YYYZ= 0.0018 ZZZX= 0.0003 ZZZY= 0.0007 XXYY= -9.6087 XXZZ= -3.5766 YYZZ= -8.3490 XXYZ= 0.0003 YYXZ= 0.0001 ZZXY= -1.2290 N-N= 1.208836333489D+01 E-N=-1.559889584716D+02 KE= 5.610845438429D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RHF|6-31G(d,p)|H3N1|RJ1011|27-Feb- 2014|0||# opt hf/6-31g(d,p) geom=connectivity nosymm||NH3Opt||0,1|N,-0 .2522240735,-0.803313836,0.0000611296|H,0.1113811354,-1.7355736105,-0. 0000722841|H,0.1113982072,-0.3370750436,0.8073512179|H,0.1114120509,-0 .3371649499,-0.8073400635||Version=EM64W-G09RevD.01|HF=-56.1955445|RMS D=3.395e-009|RMSF=1.068e-004|Dipole=0.7233361,0.0000313,-0.0000695|Qua drupole=-1.6456324,0.822944,0.8226884,-1.097986,0.0000083,0.0004089|PG =C01 [X(H3N1)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 27 12:53:18 2014.