Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3488. 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 09-Oct-2013 ****************************************** %chk=H:\Y3C Inorganic\lkb_nh3_opt.chk Default route: MaxDisk=10GB ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 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 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.48485 -0.72727 0. H -0.15153 -1.67009 0. H -0.15151 -0.25587 0.8165 H -0.15151 -0.25587 -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-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 -0.484848 -0.727273 0.000000 2 1 0 -0.151527 -1.670086 0.000000 3 1 0 -0.151509 -0.255873 0.816497 4 1 0 -0.151509 -0.255873 -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 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) = -56.5566413620 A.U. after 10 cycles NFock= 10 Conv=0.51D-09 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 50.9125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6447 Y= 0.0000 Z= 0.0000 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.0742 YY= -5.9781 ZZ= -5.9781 XY= -1.1961 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7307 YY= 1.3654 ZZ= 1.3653 XY= -1.1961 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 12.3594 YYY= 12.2139 ZZZ= 0.0000 XYY= 3.9387 XXY= 7.3267 XXZ= 0.0000 XZZ= 3.0689 YZZ= 5.1770 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.7578 YYYY= -25.8795 ZZZZ= -9.3201 XXXY= -8.9886 XXXZ= 0.0000 YYYX= -7.2857 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.0199 XXZZ= -4.6915 YYZZ= -7.4748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.2745 N-N= 1.208488200959D+01 E-N=-1.560985960765D+02 KE= 5.610338527302D+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 -0.019935907 -0.000003052 0.000000000 2 1 0.006645403 -0.010140609 0.000000000 3 1 0.006645252 0.005071830 0.008782658 4 1 0.006645252 0.005071830 -0.008782658 ------------------------------------------------------------------- Cartesian Forces: Max 0.019935907 RMS 0.008358975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011777114 RMS 0.008021018 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=-1.35395730D-03 EMin= 5.63503368D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019125 RMS(Int)= 0.00124289 Iteration 2 RMS(Cart)= 0.00078137 RMS(Int)= 0.00088263 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02462 0.02462 1.91435 R2 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 R3 1.88973 0.01178 0.00000 0.02463 0.02463 1.91435 A1 1.91063 -0.00042 0.00000 -0.02749 -0.02910 1.88154 A2 1.91063 -0.00293 0.00000 -0.03064 -0.03134 1.87930 A3 1.91063 -0.00294 0.00000 -0.03065 -0.03135 1.87928 D1 -2.09439 0.00411 0.00000 0.07120 0.06982 -2.02457 Item Value Threshold Converged? Maximum Force 0.011777 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.046120 0.001800 NO RMS Displacement 0.020270 0.001200 NO Predicted change in Energy=-6.693370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.509254 -0.727456 0.000314 2 1 0 -0.143433 -1.672128 -0.000551 3 1 0 -0.143415 -0.254373 0.817986 4 1 0 -0.143291 -0.255146 -0.817749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013030 0.000000 3 H 1.013032 1.637080 0.000000 4 H 1.013032 1.635741 1.635735 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): 300.7465467 300.2196009 187.3125565 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 11.9400386169 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= 2.20D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "H:\Y3C Inorganic\lkb_nh3_opt.chk" B after Tr= -0.027769 -0.000157 0.000268 Rot= 1.000000 0.000000 -0.000060 -0.000035 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= 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) = -56.5575569759 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0090 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 -0.007627022 0.000086719 -0.000155665 2 1 0.002569285 -0.001119917 0.000150542 3 1 0.002565571 0.000431166 0.001047064 4 1 0.002492166 0.000602032 -0.001041941 ------------------------------------------------------------------- Cartesian Forces: Max 0.007627022 RMS 0.002607756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731173 RMS 0.001994198 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= -9.16D-04 DEPred=-6.69D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.75D-02 DXNew= 5.0454D-01 2.9250D-01 Trust test= 1.37D+00 RLast= 9.75D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48629 R2 0.00939 0.48625 R3 0.00883 0.00881 0.48514 A1 0.04171 0.04171 0.04171 0.14418 A2 0.03279 0.03280 0.03285 -0.01723 0.14257 A3 0.03279 0.03279 0.03285 -0.01724 -0.01743 D1 0.00932 0.00932 0.00924 0.00269 0.00119 A3 D1 A3 0.14256 D1 0.00119 0.01208 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15173 0.16000 0.47687 0.47688 Eigenvalues --- 0.51128 RFO step: Lambda=-1.99545429D-04 EMin= 3.86317660D-02 Quartic linear search produced a step of 0.56058. Iteration 1 RMS(Cart)= 0.02406835 RMS(Int)= 0.00194521 Iteration 2 RMS(Cart)= 0.00095166 RMS(Int)= 0.00166095 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00166095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91435 0.00197 0.01380 -0.00350 0.01030 1.92465 R2 1.91435 0.00197 0.01380 -0.00349 0.01031 1.92466 R3 1.91435 0.00202 0.01380 -0.00333 0.01047 1.92483 A1 1.88154 -0.00057 -0.01631 -0.02076 -0.04013 1.84141 A2 1.87930 -0.00202 -0.01757 -0.01962 -0.03830 1.84099 A3 1.87928 -0.00202 -0.01757 -0.01962 -0.03831 1.84097 D1 -2.02457 0.00273 0.03914 0.04424 0.08064 -1.94393 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.001994 0.000300 NO Maximum Displacement 0.050322 0.001800 NO RMS Displacement 0.024390 0.001200 NO Predicted change in Energy=-2.157778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.535883 -0.727328 0.000088 2 1 0 -0.134515 -1.663389 -0.000092 3 1 0 -0.134497 -0.259139 0.810647 4 1 0 -0.134499 -0.259248 -0.810643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018483 0.000000 3 H 1.018488 1.621486 0.000000 4 H 1.018574 1.621297 1.621290 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): 292.9600051 292.8887282 190.7543533 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 11.8898483500 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 Initial guess from the checkpoint file: "H:\Y3C Inorganic\lkb_nh3_opt.chk" B after Tr= -0.030116 0.000104 -0.000182 Rot= 1.000000 0.000000 0.000049 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= 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) = -56.5577650521 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0091 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 0.000983553 0.000048413 -0.000084886 2 1 -0.000308888 0.000033224 0.000027502 3 1 -0.000316386 -0.000040128 -0.000014713 4 1 -0.000358278 -0.000041509 0.000072097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983553 RMS 0.000330581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000361336 RMS 0.000261558 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= -2.08D-04 DEPred=-2.16D-04 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.1990D-01 Trust test= 9.64D-01 RLast= 1.07D-01 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48897 R2 0.01207 0.48893 R3 0.01199 0.01198 0.48880 A1 0.05828 0.05829 0.05844 0.13381 A2 0.03657 0.03658 0.03644 -0.02924 0.13652 A3 0.03656 0.03657 0.03644 -0.02925 -0.02349 D1 0.02451 0.02452 0.02493 0.00859 -0.00449 A3 D1 A3 0.13651 D1 -0.00450 0.02869 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04277 0.15076 0.16000 0.47688 0.47689 Eigenvalues --- 0.52063 RFO step: Lambda=-1.16248031D-07 EMin= 4.27680751D-02 Quartic linear search produced a step of -0.10980. Iteration 1 RMS(Cart)= 0.00280569 RMS(Int)= 0.00011113 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00011046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92465 -0.00015 -0.00113 0.00016 -0.00097 1.92368 R2 1.92466 -0.00015 -0.00113 0.00016 -0.00098 1.92369 R3 1.92483 -0.00022 -0.00115 0.00005 -0.00110 1.92373 A1 1.84141 0.00005 0.00441 -0.00048 0.00413 1.84553 A2 1.84099 0.00036 0.00421 0.00039 0.00467 1.84566 A3 1.84097 0.00036 0.00421 0.00039 0.00468 1.84565 D1 -1.94393 -0.00035 -0.00885 0.00022 -0.00845 -1.95238 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000262 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.002804 0.001200 NO Predicted change in Energy=-3.844714D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.532918 -0.727273 -0.000005 2 1 0 -0.135488 -1.664452 0.000033 3 1 0 -0.135470 -0.258716 0.811633 4 1 0 -0.135518 -0.258662 -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): 293.7476897 293.7133655 190.3064827 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 11.8944654478 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 Initial guess from the checkpoint file: "H:\Y3C Inorganic\lkb_nh3_opt.chk" B after Tr= 0.003395 0.000043 -0.000074 Rot= 1.000000 0.000000 0.000020 0.000012 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -56.5577685597 A.U. after 7 cycles NFock= 7 Conv=0.93D-09 -V/T= 2.0091 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 0.000007082 0.000000898 -0.000004137 2 1 0.000003004 0.000004442 -0.000009228 3 1 -0.000004031 0.000006515 -0.000008039 4 1 -0.000006055 -0.000011856 0.000021404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021404 RMS 0.000008854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024200 RMS 0.000011729 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.51D-06 DEPred=-3.84D-06 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.3801D-01 3.4892D-02 Trust test= 9.12D-01 RLast= 1.16D-02 DXMaxT set to 3.20D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48956 R2 0.01266 0.48952 R3 0.01209 0.01207 0.48801 A1 0.04831 0.04833 0.04837 0.12603 A2 0.03254 0.03255 0.03338 -0.03185 0.13752 A3 0.03254 0.03254 0.03338 -0.03185 -0.02248 D1 0.01773 0.01774 0.01707 0.00409 -0.00782 A3 D1 A3 0.13752 D1 -0.00783 0.02811 ITU= 1 1 1 0 Eigenvalues --- 0.04617 0.15341 0.16000 0.47661 0.47688 Eigenvalues --- 0.52065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99707 0.00293 Iteration 1 RMS(Cart)= 0.00005286 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 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 1.92368 A1 1.84553 0.00001 -0.00001 0.00008 0.00007 1.84561 A2 1.84566 -0.00001 -0.00001 -0.00005 -0.00006 1.84560 A3 1.84565 -0.00001 -0.00001 -0.00005 -0.00006 1.84559 D1 -1.95238 0.00000 0.00002 -0.00006 -0.00003 -1.95241 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000079 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.629716D-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 -0.532918 -0.727273 -0.000005 2 1 0 -0.135488 -1.664452 0.000033 3 1 0 -0.135470 -0.258716 0.811633 4 1 0 -0.135518 -0.258662 -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): 293.7476897 293.7133655 190.3064827 ********************************************************************** 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): = 52.3730 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= -10.2502 YY= -6.1591 ZZ= -6.1590 XY= -1.3429 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7275 YY= 1.3637 ZZ= 1.3638 XY= -1.3429 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 13.3872 YYY= 12.6692 ZZZ= 0.0000 XYY= 4.3741 XXY= 7.4547 XXZ= 0.0000 XZZ= 3.3974 YZZ= 5.2482 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -21.8633 YYYY= -27.0257 ZZZZ= -9.7162 XXXY= -9.7362 XXXZ= -0.0001 YYYX= -8.1163 YYYZ= -0.0003 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.4521 XXZZ= -5.0305 YYZZ= -7.6148 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -2.4774 N-N= 1.189446544785D+01 E-N=-1.556684609482D+02 KE= 5.604582096325D+01 1|1| IMPERIAL COLLEGE-ICTIMPE-A21D4GA|FOpt|RB3LYP|6-31G(d,p)|H3N1|LKB1 0|09-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||NH3 optimisation||0,1|N,-0.5329182485,-0.7272729253,-0.0000054209|H,-0.135 4882234,-1.6644524528,0.0000332059|H,-0.1354698048,-0.2587163047,0.811 6325532|H,-0.1355175633,-0.2586619172,-0.8116603382||Version=EM64W-G09 RevD.01|HF=-56.5577686|RMSD=9.264e-010|RMSF=8.854e-006|Dipole=0.726429 8,-0.0000059,0.|Quadrupole=-2.0277952,1.0138422,1.013953,-0.9983822,0. 0000724,-0.0001333|PG=C01 [X(H3N1)]||@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 14:53:58 2013.