Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 232. 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 08-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3\nh3_opt_631g_dp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=993845. 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) = -56.5564085984 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -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 2.67207 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 6.697850 0.345920 0.345920 0.345920 2 H 0.345920 0.470371 -0.030748 -0.030748 3 H 0.345920 -0.030748 0.470371 -0.030748 4 H 0.345920 -0.030748 -0.030748 0.470371 Mulliken charges: 1 1 N -0.735611 2 H 0.245204 3 H 0.245204 4 H 0.245204 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=-1.555200853560D+02 KE= 5.599142442427D+01 Symmetry A' KE= 5.339067707884D+01 Symmetry A" KE= 2.600747345432D+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 0.006410221 2 1 0.000000002 -0.009532428 -0.002136740 3 1 0.008255324 0.004766216 -0.002136740 4 1 -0.008255326 0.004766212 -0.002136740 ------------------------------------------------------------------- Cartesian Forces: Max 0.009532428 RMS 0.005223261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008367443 RMS 0.006729153 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=-2.14759329D-03 EMin= 5.05872859D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04745469 RMS(Int)= 0.00409520 Iteration 2 RMS(Cart)= 0.00218467 RMS(Int)= 0.00333423 Iteration 3 RMS(Cart)= 0.00000610 RMS(Int)= 0.00333423 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00333423 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 -0.01889 -0.01868 1.91181 R2 1.93049 -0.00837 0.00000 -0.01889 -0.01868 1.91181 R3 1.93049 -0.00837 0.00000 -0.01889 -0.01868 1.91181 A1 1.92835 -0.00058 0.00000 -0.05178 -0.05872 1.86962 A2 1.92835 -0.00499 0.00000 -0.05671 -0.05872 1.86962 A3 1.92835 -0.00499 0.00000 -0.05671 -0.05872 1.86962 D1 -2.13935 0.00754 0.00000 0.14295 0.13816 -2.00119 Item Value Threshold Converged? Maximum Force 0.008367 0.000450 NO RMS Force 0.006729 0.000300 NO Maximum Displacement 0.072986 0.001800 NO RMS Displacement 0.048291 0.001200 NO Predicted change in Energy=-1.001007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.135544 2 1 0 0.000000 0.939797 -0.239010 3 1 0 -0.813888 -0.469899 -0.239010 4 1 0 0.813888 -0.469898 -0.239010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011687 0.000000 3 H 1.011687 1.627776 0.000000 4 H 1.011687 1.627776 1.627776 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 0.112366 2 1 0 0.000000 0.939797 -0.262188 3 1 0 -0.813888 -0.469899 -0.262188 4 1 0 0.813888 -0.469899 -0.262188 --------------------------------------------------------------------- Rotational constants (GHZ): 300.0990862 300.0990862 189.2529018 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 11.9596278231 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: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3\nh3_opt_631g_dp.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=993845. 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) = -56.5576236050 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.007618611 2 1 -0.000000001 0.003119742 -0.002539537 3 1 -0.002701776 -0.001559872 -0.002539537 4 1 0.002701776 -0.001559871 -0.002539537 ------------------------------------------------------------------- Cartesian Forces: Max 0.007618611 RMS 0.002980343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003838264 RMS 0.002687511 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 5.2376D-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 0.48736 R2 0.04648 0.48736 R3 0.04648 0.04648 0.48736 A1 -0.03233 -0.03233 -0.03233 0.12096 A2 -0.01150 -0.01150 -0.01150 -0.03851 0.12769 A3 -0.01150 -0.01150 -0.01150 -0.03851 -0.03231 D1 -0.03339 -0.03339 -0.03339 0.00333 -0.00678 A3 D1 A3 0.12769 D1 -0.00678 0.02498 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03978 0.15156 0.16000 0.44088 0.44088 Eigenvalues --- 0.58050 RFO step: Lambda=-1.91593542D-04 EMin= 3.97828311D-02 Quartic linear search produced a step of 0.07847. Iteration 1 RMS(Cart)= 0.01241086 RMS(Int)= 0.00064206 Iteration 2 RMS(Cart)= 0.00026717 RMS(Int)= 0.00057534 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00057534 ClnCor: largest displacement from symmetrization is 3.94D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91181 0.00384 -0.00147 0.00869 0.00733 1.91914 R2 1.91181 0.00384 -0.00147 0.00869 0.00733 1.91914 R3 1.91181 0.00384 -0.00147 0.00869 0.00733 1.91914 A1 1.86962 -0.00027 -0.00461 -0.01422 -0.02034 1.84928 A2 1.86962 -0.00136 -0.00461 -0.01563 -0.02034 1.84928 A3 1.86962 -0.00136 -0.00461 -0.01563 -0.02034 1.84928 D1 -2.00119 0.00162 0.01084 0.03139 0.04155 -1.95964 Item Value Threshold Converged? Maximum Force 0.003838 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.026752 0.001800 NO RMS Displacement 0.012456 0.001200 NO Predicted change in Energy=-1.083985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.149701 2 1 0 0.000000 0.936268 -0.243713 3 1 0 -0.810831 -0.468134 -0.243713 4 1 0 0.810832 -0.468134 -0.243713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015565 0.000000 3 H 1.015565 1.621663 0.000000 4 H 1.015565 1.621663 1.621663 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 0.118024 2 1 0 0.000000 0.936268 -0.275390 3 1 0 -0.810831 -0.468134 -0.275390 4 1 0 0.810831 -0.468134 -0.275390 --------------------------------------------------------------------- Rotational constants (GHZ): 295.5354789 295.5354789 190.6825131 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 11.9213585325 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: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3\nh3_opt_631g_dp.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=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=993845. 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) = -56.5577556227 A.U. after 9 cycles NFock= 9 Conv=0.23D-09 -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 0.002345328 2 1 0.000000000 0.001622723 -0.000781776 3 1 -0.001405319 -0.000811362 -0.000781776 4 1 0.001405319 -0.000811361 -0.000781776 ------------------------------------------------------------------- Cartesian Forces: Max 0.002345328 RMS 0.001126713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798866 RMS 0.001179942 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= 5.59D-02 DXNew= 8.4853D-01 1.6780D-01 Trust test= 1.22D+00 RLast= 5.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44657 R2 0.00569 0.44657 R3 0.00569 0.00569 0.44657 A1 -0.01322 -0.01322 -0.01322 0.11171 A2 0.00545 0.00545 0.00545 -0.04944 0.12322 A3 0.00545 0.00545 0.00545 -0.04944 -0.03678 D1 -0.03282 -0.03282 -0.03282 0.00732 -0.01481 A3 D1 A3 0.12322 D1 -0.01481 0.04247 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04257 0.15098 0.16000 0.44088 0.44088 Eigenvalues --- 0.46257 RFO step: Lambda=-1.15280085D-05 EMin= 4.25686978D-02 Quartic linear search produced a step of 0.28662. Iteration 1 RMS(Cart)= 0.00260992 RMS(Int)= 0.00009961 Iteration 2 RMS(Cart)= 0.00001001 RMS(Int)= 0.00009894 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009894 ClnCor: largest displacement from symmetrization is 8.37D-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 0.00210 0.00230 0.00437 1.92351 R2 1.91914 0.00180 0.00210 0.00230 0.00437 1.92351 R3 1.91914 0.00180 0.00210 0.00230 0.00437 1.92351 A1 1.84928 -0.00002 -0.00583 0.00247 -0.00345 1.84584 A2 1.84928 -0.00011 -0.00583 0.00251 -0.00345 1.84584 A3 1.84928 -0.00011 -0.00583 0.00251 -0.00345 1.84584 D1 -1.95964 0.00012 0.01191 -0.00492 0.00677 -1.95287 Item Value Threshold Converged? Maximum Force 0.001799 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.005366 0.001800 NO RMS Displacement 0.002602 0.001200 NO Predicted change in Energy=-1.290086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.152541 2 1 0 0.000000 0.937181 -0.244663 3 1 0 -0.811622 -0.468591 -0.244663 4 1 0 0.811623 -0.468590 -0.244663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017880 0.000000 3 H 1.017880 1.623245 0.000000 4 H 1.017880 1.623245 1.623245 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 0.119161 2 1 0 0.000000 0.937181 -0.278043 3 1 0 -0.811623 -0.468591 -0.278043 4 1 0 0.811623 -0.468591 -0.278043 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8108693 293.8108693 190.3109625 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 11.8955163970 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: "\\icnas4.cc.ic.ac.uk\md5317\Desktop\2ndyearlab\NH3\nh3_opt_631g_dp.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=993845. 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) = -56.5577687082 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 0.000100723 2 1 0.000000000 0.000050420 -0.000033574 3 1 -0.000043665 -0.000025210 -0.000033574 4 1 0.000043665 -0.000025210 -0.000033574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100723 RMS 0.000041986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059524 RMS 0.000040000 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= -1.31D-05 DEPred=-1.29D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5360D-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 0.43992 R2 -0.00096 0.43992 R3 -0.00096 -0.00096 0.43992 A1 -0.00039 -0.00039 -0.00039 0.11050 A2 0.00923 0.00923 0.00923 -0.04887 0.12235 A3 0.00923 0.00923 0.00923 -0.04887 -0.03765 D1 -0.01693 -0.01693 -0.01693 0.00409 -0.01361 A3 D1 A3 0.12235 D1 -0.01361 0.03652 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04105 0.14897 0.16000 0.44088 0.44088 Eigenvalues --- 0.44141 RFO step: Lambda= 0.00000000D+00 EMin= 4.10540840D-02 Quartic linear search produced a step of 0.04074. Iteration 1 RMS(Cart)= 0.00016215 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 2.95D-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 1.92368 R2 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92368 R3 1.92351 0.00006 0.00018 -0.00001 0.00017 1.92368 A1 1.84584 0.00000 -0.00014 -0.00013 -0.00027 1.84557 A2 1.84584 -0.00001 -0.00014 -0.00013 -0.00027 1.84557 A3 1.84584 -0.00001 -0.00014 -0.00013 -0.00027 1.84557 D1 -1.95287 0.00001 0.00028 0.00025 0.00053 -1.95234 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.259209D-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) 105.7586 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7586 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7586 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.891 -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 0.152541 2 1 0 0.000000 0.937181 -0.244663 3 1 0 -0.811622 -0.468591 -0.244663 4 1 0 0.811623 -0.468590 -0.244663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017880 0.000000 3 H 1.017880 1.623245 0.000000 4 H 1.017880 1.623245 1.623245 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 0.119161 2 1 0 0.000000 0.937181 -0.278043 3 1 0 -0.811623 -0.468591 -0.278043 4 1 0 0.811623 -0.468591 -0.278043 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8108693 293.8108693 190.3109625 ********************************************************************** 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 -0.25314 Alpha virt. eigenvalues -- 0.07988 0.16927 0.16927 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71438 0.87561 0.87561 0.88554 1.13363 Alpha virt. eigenvalues -- 1.41883 1.41883 1.83078 2.09375 2.24217 Alpha virt. eigenvalues -- 2.24217 2.34672 2.34672 2.79239 2.95099 Alpha virt. eigenvalues -- 2.95099 3.19886 3.42902 3.42902 3.90476 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702992 0.338035 0.338035 0.338035 2 H 0.338035 0.487671 -0.032369 -0.032369 3 H 0.338035 -0.032369 0.487671 -0.032369 4 H 0.338035 -0.032369 -0.032369 0.487671 Mulliken charges: 1 1 N -0.717097 2 H 0.239032 3 H 0.239032 4 H 0.239032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8458 Tot= 1.8458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1584 YY= -6.1584 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= -1.7096 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7690 ZZZ= -1.6136 XYY= 0.0000 XXY= -0.7690 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7143 YYYY= -9.7143 ZZZZ= -9.7113 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= 1.189551639698D+01 E-N=-1.556708211309D+02 KE= 5.604617208470D+01 Symmetry A' KE= 5.342580267636D+01 Symmetry A" KE= 2.620369408339D+00 1|1| IMPERIAL COLLEGE-SKCH-135-031|FOpt|RB3LYP|6-31G(d,p)|H3N1|MD5317| 08-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid= ultrafine||NH3 Optimisation||0,1|N,0.,0.,0.1525406225|H,-0.0000001973, 0.937181045,-0.2446634697|H,-0.8116224943,-0.4685906934,-0.2446634697| H,0.8116226916,-0.4685903516,-0.2446634697||Version=EM64W-G09RevD.01|S tate=1-A1|HF=-56.5577687|RMSD=2.320e-009|RMSF=4.199e-005|Dipole=0.,0., -0.7262023|Quadrupole=0.6355135,0.6355135,-1.2710271,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 08 15:43:08 2019.