Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9936. 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 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_631g_optimisation.chk Default route: MaxDisk=10GB ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 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//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 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. 0. 0.09692 H 0. 0.96914 -0.22615 H -0.8393 -0.48457 -0.22615 H 0.8393 -0.48457 -0.22615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0216 estimate D2E/DX2 ! ! R2 R(1,3) 1.0216 estimate D2E/DX2 ! ! R3 R(1,4) 1.0216 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.486 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.486 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.4861 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -122.5757 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 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021573 0.000000 3 H 1.021574 1.678603 0.000000 4 H 1.021574 1.678603 1.678604 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9252360 300.9252360 177.9655610 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8237930877 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.99D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. 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) = -56.5564080920 A.U. after 10 cycles NFock= 10 Conv=0.29D-09 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30212 -0.83272 -0.45326 -0.45326 -0.23939 Alpha virt. eigenvalues -- 0.08082 0.17071 0.17071 0.69036 0.69036 Alpha virt. eigenvalues -- 0.71689 0.84483 0.87633 0.87633 1.10398 Alpha virt. eigenvalues -- 1.43654 1.43654 1.90010 2.06377 2.18067 Alpha virt. eigenvalues -- 2.18067 2.41601 2.41601 2.67208 2.96767 Alpha virt. eigenvalues -- 2.96767 3.21725 3.40351 3.40351 3.93147 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.697849 0.345921 0.345921 0.345921 2 H 0.345921 0.470371 -0.030748 -0.030748 3 H 0.345921 -0.030748 0.470371 -0.030748 4 H 0.345921 -0.030748 -0.030748 0.470371 Mulliken charges: 1 1 N -0.735610 2 H 0.245203 3 H 0.245203 4 H 0.245203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5791 Tot= 1.5791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9340 YY= -5.9340 ZZ= -8.9092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9917 YY= 0.9917 ZZ= -1.9835 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9222 ZZZ= -1.3605 XYY= 0.0000 XXY= -0.9222 XXZ= -0.7517 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7517 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5657 YYYY= -9.5657 ZZZZ= -9.3800 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2909 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1886 XXZZ= -3.3042 YYZZ= -3.3042 XXYZ= 0.2909 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182379308773D+01 E-N=-1.555200892520D+02 KE= 5.599142645496D+01 Symmetry A' KE= 5.339067968132D+01 Symmetry A" KE= 2.600746773638D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.006414602 2 1 0.000000002 -0.009537314 -0.002138201 3 1 0.008259555 0.004768659 -0.002138201 4 1 -0.008259557 0.004768655 -0.002138201 ------------------------------------------------------------------- Cartesian Forces: Max 0.009537314 RMS 0.005226088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008371617 RMS 0.006732697 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 0.44088 R2 0.00000 0.44088 R3 0.00000 0.00000 0.44088 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 0.00743 ITU= 0 Eigenvalues --- 0.05059 0.16000 0.16000 0.44088 0.44088 Eigenvalues --- 0.44088 RFO step: Lambda=-2.14994056D-03 EMin= 5.05872859D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04747999 RMS(Int)= 0.00409962 Iteration 2 RMS(Cart)= 0.00218705 RMS(Int)= 0.00333779 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00333778 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00333778 ClnCor: largest displacement from symmetrization is 6.95D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93049 -0.00837 0.00000 -0.01890 -0.01869 1.91180 R2 1.93049 -0.00837 0.00000 -0.01890 -0.01869 1.91180 R3 1.93049 -0.00837 0.00000 -0.01890 -0.01869 1.91180 A1 1.92835 -0.00058 0.00000 -0.05180 -0.05876 1.86959 A2 1.92835 -0.00499 0.00000 -0.05674 -0.05876 1.86959 A3 1.92835 -0.00499 0.00000 -0.05674 -0.05876 1.86959 D1 -2.13935 0.00754 0.00000 0.14303 0.13823 -2.00112 Item Value Threshold Converged? Maximum Force 0.008372 0.000450 NO RMS Force 0.006733 0.000300 NO Maximum Displacement 0.073024 0.001800 NO RMS Displacement 0.048317 0.001200 NO Predicted change in Energy=-1.002081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.135565 2 1 0 0.000000 0.939781 -0.239017 3 1 0 -0.813874 -0.469891 -0.239017 4 1 0 0.813874 -0.469890 -0.239017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011682 0.000000 3 H 1.011682 1.627748 0.000000 4 H 1.011682 1.627748 1.627748 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.112375 2 1 0 0.000000 0.939781 -0.262207 3 1 0 -0.813874 -0.469890 -0.262207 4 1 0 0.813874 -0.469890 -0.262207 --------------------------------------------------------------------- Rotational constants (GHZ): 300.0982328 300.0982328 189.2594384 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9596985042 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_631g_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. 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) = -56.5576238680 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.007613616 2 1 -0.000000001 0.003123443 -0.002537872 3 1 -0.002704980 -0.001561722 -0.002537872 4 1 0.002704981 -0.001561721 -0.002537872 ------------------------------------------------------------------- Cartesian Forces: Max 0.007613616 RMS 0.002979894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003841122 RMS 0.002688412 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= -1.22D-03 DEPred=-1.00D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 5.0454D-01 5.2404D-01 Trust test= 1.21D+00 RLast= 1.75D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48732 R2 0.04644 0.48732 R3 0.04644 0.04644 0.48732 A1 -0.03233 -0.03233 -0.03233 0.12096 A2 -0.01148 -0.01148 -0.01148 -0.03851 0.12770 A3 -0.01148 -0.01148 -0.01148 -0.03851 -0.03230 D1 -0.03340 -0.03340 -0.03340 0.00333 -0.00679 A3 D1 A3 0.12770 D1 -0.00679 0.02500 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03982 0.15156 0.16000 0.44088 0.44088 Eigenvalues --- 0.58037 RFO step: Lambda=-1.91274825D-04 EMin= 3.98165036D-02 Quartic linear search produced a step of 0.07788. Iteration 1 RMS(Cart)= 0.01237355 RMS(Int)= 0.00063830 Iteration 2 RMS(Cart)= 0.00026578 RMS(Int)= 0.00057188 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00057188 ClnCor: largest displacement from symmetrization is 3.93D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91180 0.00384 -0.00146 0.00868 0.00733 1.91914 R2 1.91180 0.00384 -0.00146 0.00868 0.00733 1.91914 R3 1.91180 0.00384 -0.00146 0.00868 0.00733 1.91914 A1 1.86959 -0.00027 -0.00458 -0.01420 -0.02028 1.84931 A2 1.86959 -0.00135 -0.00458 -0.01560 -0.02028 1.84931 A3 1.86959 -0.00135 -0.00458 -0.01560 -0.02028 1.84931 D1 -2.00112 0.00161 0.01077 0.03134 0.04143 -1.95969 Item Value Threshold Converged? Maximum Force 0.003841 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.026684 0.001800 NO RMS Displacement 0.012419 0.001200 NO Predicted change in Energy=-1.080932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.149686 2 1 0 0.000000 0.936274 -0.243708 3 1 0 -0.810837 -0.468137 -0.243708 4 1 0 0.810837 -0.468137 -0.243708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015563 0.000000 3 H 1.015563 1.621674 0.000000 4 H 1.015563 1.621674 1.621674 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.118018 2 1 0 0.000000 0.936274 -0.275376 3 1 0 -0.810837 -0.468137 -0.275376 4 1 0 0.810837 -0.468137 -0.275376 --------------------------------------------------------------------- Rotational constants (GHZ): 295.5392077 295.5392077 190.6798192 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9213718912 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.82D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_631g_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991373. 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) = -56.5577555627 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.002341441 2 1 0.000000000 0.001619708 -0.000780480 3 1 -0.001402708 -0.000809854 -0.000780480 4 1 0.001402709 -0.000809854 -0.000780480 ------------------------------------------------------------------- Cartesian Forces: Max 0.002341441 RMS 0.001124728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001795583 RMS 0.001177797 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.32D-04 DEPred=-1.08D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-02 DXNew= 8.4853D-01 1.6736D-01 Trust test= 1.22D+00 RLast= 5.58D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44642 R2 0.00554 0.44642 R3 0.00554 0.00554 0.44642 A1 -0.01316 -0.01316 -0.01316 0.11170 A2 0.00545 0.00545 0.00545 -0.04945 0.12323 A3 0.00545 0.00545 0.00545 -0.04945 -0.03677 D1 -0.03273 -0.03273 -0.03273 0.00731 -0.01482 A3 D1 A3 0.12323 D1 -0.01482 0.04246 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04260 0.15099 0.16000 0.44088 0.44088 Eigenvalues --- 0.46211 RFO step: Lambda=-1.14436098D-05 EMin= 4.25956859D-02 Quartic linear search produced a step of 0.28720. Iteration 1 RMS(Cart)= 0.00260623 RMS(Int)= 0.00009925 Iteration 2 RMS(Cart)= 0.00000998 RMS(Int)= 0.00009858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009858 ClnCor: largest displacement from symmetrization is 8.38D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91914 0.00180 0.00211 0.00229 0.00437 1.92351 R2 1.91914 0.00180 0.00211 0.00229 0.00437 1.92351 R3 1.91914 0.00180 0.00211 0.00229 0.00437 1.92351 A1 1.84931 -0.00002 -0.00583 0.00247 -0.00344 1.84587 A2 1.84931 -0.00011 -0.00583 0.00252 -0.00344 1.84587 A3 1.84931 -0.00011 -0.00583 0.00252 -0.00344 1.84587 D1 -1.95969 0.00012 0.01190 -0.00492 0.00676 -1.95293 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.001178 0.000300 NO Maximum Displacement 0.005357 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-1.286282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.152520 2 1 0 0.000000 0.937188 -0.244657 3 1 0 -0.811628 -0.468594 -0.244657 4 1 0 0.811628 -0.468594 -0.244657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017875 0.000000 3 H 1.017875 1.623257 0.000000 4 H 1.017875 1.623257 1.623257 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119153 2 1 0 0.000000 0.937188 -0.278024 3 1 0 -0.811628 -0.468594 -0.278024 4 1 0 0.811628 -0.468594 -0.278024 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8168475 293.8168475 190.3082410 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8955576163 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_631g_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=991373. 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) = -56.5577686040 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000099618 2 1 0.000000000 0.000049158 -0.000033206 3 1 -0.000042572 -0.000024579 -0.000033206 4 1 0.000042572 -0.000024579 -0.000033206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099618 RMS 0.000041313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058219 RMS 0.000039197 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.30D-05 DEPred=-1.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5303D-02 Trust test= 1.01D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.43990 R2 -0.00098 0.43990 R3 -0.00098 -0.00098 0.43990 A1 -0.00038 -0.00038 -0.00038 0.11050 A2 0.00923 0.00923 0.00923 -0.04887 0.12236 A3 0.00923 0.00923 0.00923 -0.04887 -0.03764 D1 -0.01691 -0.01691 -0.01691 0.00408 -0.01361 A3 D1 A3 0.12236 D1 -0.01361 0.03651 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04107 0.14898 0.16000 0.44088 0.44088 Eigenvalues --- 0.44135 RFO step: Lambda= 0.00000000D+00 EMin= 4.10694683D-02 Quartic linear search produced a step of 0.04018. Iteration 1 RMS(Cart)= 0.00016252 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 3.06D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92367 R2 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92367 R3 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92367 A1 1.84587 0.00000 -0.00014 -0.00013 -0.00027 1.84560 A2 1.84587 -0.00001 -0.00014 -0.00013 -0.00027 1.84560 A3 1.84587 -0.00001 -0.00014 -0.00013 -0.00027 1.84560 D1 -1.95293 0.00001 0.00027 0.00026 0.00053 -1.95240 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.215151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0179 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0179 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.7603 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7603 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7603 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.152520 2 1 0 0.000000 0.937188 -0.244657 3 1 0 -0.811628 -0.468594 -0.244657 4 1 0 0.811628 -0.468594 -0.244657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017875 0.000000 3 H 1.017875 1.623257 0.000000 4 H 1.017875 1.623257 1.623257 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119153 2 1 0 0.000000 0.937188 -0.278024 3 1 0 -0.811628 -0.468594 -0.278024 4 1 0 0.811628 -0.468594 -0.278024 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8168475 293.8168475 190.3082410 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30564 -0.84467 -0.45034 -0.45034 -0.25313 Alpha virt. eigenvalues -- 0.07989 0.16927 0.16927 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71438 0.87562 0.87562 0.88553 1.13362 Alpha virt. eigenvalues -- 1.41883 1.41883 1.83081 2.09375 2.24216 Alpha virt. eigenvalues -- 2.24216 2.34675 2.34675 2.79236 2.95101 Alpha virt. eigenvalues -- 2.95101 3.19888 3.42902 3.42902 3.90478 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702985 0.338040 0.338040 0.338040 2 H 0.338040 0.487662 -0.032369 -0.032369 3 H 0.338040 -0.032369 0.487662 -0.032369 4 H 0.338040 -0.032369 -0.032369 0.487662 Mulliken charges: 1 1 N -0.717105 2 H 0.239035 3 H 0.239035 4 H 0.239035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2349 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8457 Tot= 1.8457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1583 YY= -6.1583 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8548 YY= 0.8548 ZZ= -1.7097 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7691 ZZZ= -1.6135 XYY= 0.0000 XXY= -0.7691 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7142 YYYY= -9.7142 ZZZZ= -9.7112 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3114 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2381 XXZZ= -3.2732 YYZZ= -3.2732 XXYZ= 0.3114 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189555761632D+01 E-N=-1.556709237413D+02 KE= 5.604618369235D+01 Symmetry A' KE= 5.342580964755D+01 Symmetry A" KE= 2.620374044799D+00 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|RB3LYP|6-31G(d,p)|H3N1|SG2317| 21-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NH3 optimisat ion||0,1|N,0.,0.,0.1525200735|H,-0.0000001973,0.9371877462,-0.24465668 77|H,-0.8116282977,-0.468594044,-0.2446566877|H,0.811628495,-0.4685937 022,-0.2446566877||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577686| RMSD=2.317e-009|RMSF=4.131e-005|Dipole=0.,0.,-0.7261695|Quadrupole=0.6 355478,0.6355478,-1.2710955,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:51:37 2019.