Entering Gaussian System, Link 0=g09 Input=/Users/tricia/Files/work/jobs/nh3_optimisation2.com Output=/Users/tricia/Files/work/jobs/nh3_optimisation2.log Initial command: /Applications/g09/l1.exe "/Users/tricia/Files/work/jobs/tmp/Gau-731.inp" -scrdir="/Users/tricia/Files/work/jobs/tmp/" Entering Link 1 = /Applications/g09/l1.exe PID= 732. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 7-Sep-2014 ****************************************** %chk=nh3_optimisation2.chk ---------------------------------------- # 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. 0.0969 H 0. 0.96916 -0.22609 H -0.83932 -0.48458 -0.22609 H 0.83932 -0.48458 -0.22609 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) 110.4906 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4906 estimate D2E/DX2 ! ! A3 A(3,1,4) 110.4907 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -122.5876 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 0.096897 2 1 0 0.000000 0.969163 -0.226093 3 1 0 -0.839320 -0.484581 -0.226093 4 1 0 0.839320 -0.484581 -0.226093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021567 0.000000 3 H 1.021567 1.678639 0.000000 4 H 1.021567 1.678639 1.678640 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096897 2 1 0 0.000000 0.969163 -0.226093 3 1 0 -0.839320 -0.484581 -0.226093 4 1 0 0.839320 -0.484581 -0.226093 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9378673 300.9378673 177.9578854 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 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 11.8238376654 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= 2.31D-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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=989980. 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) = -56.5564058917 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.30212 -0.83272 -0.45327 -0.45327 -0.23938 Alpha virt. eigenvalues -- 0.08082 0.17071 0.17071 0.69037 0.69038 Alpha virt. eigenvalues -- 0.71689 0.84479 0.87633 0.87633 1.10396 Alpha virt. eigenvalues -- 1.43656 1.43656 1.90018 2.06375 2.18062 Alpha virt. eigenvalues -- 2.18062 2.41609 2.41610 2.67196 2.96769 Alpha virt. eigenvalues -- 2.96769 3.21729 3.40351 3.40351 3.93150 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.697832 0.345932 0.345932 0.345932 2 H 0.345932 0.470352 -0.030747 -0.030747 3 H 0.345932 -0.030747 0.470352 -0.030747 4 H 0.345932 -0.030747 -0.030747 0.470352 Mulliken charges: 1 1 N -0.735628 2 H 0.245209 3 H 0.245209 4 H 0.245209 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2920 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5788 Tot= 1.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9337 YY= -5.9337 ZZ= -8.9093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9919 YY= 0.9919 ZZ= -1.9837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9223 ZZZ= -1.3602 XYY= 0.0000 XXY= -0.9223 XXZ= -0.7516 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7516 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5654 YYYY= -9.5654 ZZZZ= -9.3796 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2908 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1885 XXZZ= -3.3042 YYZZ= -3.3042 XXYZ= 0.2908 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182383766542D+01 E-N=-1.555201931618D+02 KE= 5.599141583653D+01 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 0.000000073 0.006425575 2 1 -0.000000564 -0.009538408 -0.002141868 3 1 0.008260742 0.004768679 -0.002141854 4 1 -0.008260179 0.004769656 -0.002141854 ------------------------------------------------------------------- Cartesian Forces: Max 0.009538408 RMS 0.005228067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008371917 RMS 0.006734105 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 0.44089 R2 0.00000 0.44089 R3 0.00000 0.00000 0.44089 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 --- 0.05057 0.16000 0.16000 0.44089 0.44089 Eigenvalues --- 0.44089 RFO step: Lambda=-2.15242153D-03 EMin= 5.05703430D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04751144 RMS(Int)= 0.00410694 Iteration 2 RMS(Cart)= 0.00219092 RMS(Int)= 0.00334386 Iteration 3 RMS(Cart)= 0.00000613 RMS(Int)= 0.00334386 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00334386 ClnCor: largest displacement from symmetrization is 1.30D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93048 -0.00837 0.00000 -0.01890 -0.01869 1.91179 R2 1.93048 -0.00837 0.00000 -0.01890 -0.01869 1.91179 R3 1.93048 -0.00837 0.00000 -0.01890 -0.01869 1.91179 A1 1.92842 -0.00058 0.00000 -0.05184 -0.05880 1.86962 A2 1.92842 -0.00499 0.00000 -0.05678 -0.05880 1.86962 A3 1.92842 -0.00499 0.00000 -0.05678 -0.05880 1.86962 D1 -2.13956 0.00755 0.00000 0.14318 0.13836 -2.00119 Item Value Threshold Converged? Maximum Force 0.008372 0.000450 NO RMS Force 0.006734 0.000300 NO Maximum Displacement 0.073093 0.001800 NO RMS Displacement 0.048352 0.001200 NO Predicted change in Energy=-1.003136D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.135576 2 1 0 0.000345 0.939788 -0.238972 3 1 0 -0.814052 -0.469595 -0.238972 4 1 0 0.813707 -0.470193 -0.238972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.011676 0.000000 3 H 1.011676 1.627760 0.000000 4 H 1.011676 1.627760 1.627760 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(N1),X(H3)] New FWG=C03V [C3(N1),3SGV(H1)] 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 0.112365 2 1 0 0.000000 0.939788 -0.262184 3 1 0 -0.813880 -0.469894 -0.262184 4 1 0 0.813880 -0.469894 -0.262184 --------------------------------------------------------------------- Rotational constants (GHZ): 300.1058859 300.1058859 189.2567699 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 11.9597581086 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: "nh3_optimisation2.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=991313. 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) = -56.5576235080 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 0.007621999 2 1 0.000001148 0.003125663 -0.002540666 3 1 -0.002707478 -0.001561837 -0.002540666 4 1 0.002706330 -0.001563826 -0.002540666 ------------------------------------------------------------------- Cartesian Forces: Max 0.007621999 RMS 0.002982856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003844180 RMS 0.002690810 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 5.2449D-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 0.48734 R2 0.04645 0.48734 R3 0.04645 0.04645 0.48734 A1 -0.03232 -0.03232 -0.03232 0.12095 A2 -0.01148 -0.01148 -0.01148 -0.03852 0.12768 A3 -0.01148 -0.01148 -0.01148 -0.03852 -0.03232 D1 -0.03339 -0.03339 -0.03339 0.00334 -0.00679 A3 D1 A3 0.12768 D1 -0.00679 0.02500 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03979 0.15156 0.16000 0.44089 0.44089 Eigenvalues --- 0.58042 RFO step: Lambda=-1.91710793D-04 EMin= 3.97917155D-02 Quartic linear search produced a step of 0.07812. Iteration 1 RMS(Cart)= 0.01239731 RMS(Int)= 0.00064095 Iteration 2 RMS(Cart)= 0.00026675 RMS(Int)= 0.00057432 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00057432 ClnCor: largest displacement from symmetrization is 3.95D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91179 0.00384 -0.00146 0.00870 0.00734 1.91913 R2 1.91179 0.00384 -0.00146 0.00870 0.00734 1.91913 R3 1.91179 0.00384 -0.00146 0.00870 0.00734 1.91913 A1 1.86962 -0.00027 -0.00459 -0.01422 -0.02032 1.84930 A2 1.86962 -0.00135 -0.00459 -0.01562 -0.02032 1.84930 A3 1.86962 -0.00135 -0.00459 -0.01562 -0.02032 1.84930 D1 -2.00119 0.00161 0.01081 0.03138 0.04151 -1.95968 Item Value Threshold Converged? Maximum Force 0.003844 0.000450 NO RMS Force 0.002691 0.000300 NO Maximum Displacement 0.026733 0.001800 NO RMS Displacement 0.012443 0.001200 NO Predicted change in Energy=-1.084139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.149723 2 1 0 0.000344 0.936271 -0.243672 3 1 0 -0.811006 -0.467838 -0.243672 4 1 0 0.810663 -0.468433 -0.243672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015560 0.000000 3 H 1.015560 1.621669 0.000000 4 H 1.015560 1.621669 1.621669 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 0.936271 -0.275376 3 1 0 -0.810835 -0.468136 -0.275376 4 1 0 0.810835 -0.468136 -0.275376 --------------------------------------------------------------------- Rotational constants (GHZ): 295.5403922 295.5403922 190.6810589 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 11.9214015469 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: "nh3_optimisation2.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=991313. 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) = -56.5577555387 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 0.002343143 2 1 0.000000596 0.001621896 -0.000781048 3 1 -0.001404901 -0.000810432 -0.000781048 4 1 0.001404305 -0.000811464 -0.000781048 ------------------------------------------------------------------- Cartesian Forces: Max 0.002343143 RMS 0.001125910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001797820 RMS 0.001179242 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 1.6766D-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 0.44646 R2 0.00557 0.44646 R3 0.00557 0.00557 0.44646 A1 -0.01318 -0.01318 -0.01318 0.11171 A2 0.00544 0.00544 0.00544 -0.04944 0.12323 A3 0.00544 0.00544 0.00544 -0.04944 -0.03677 D1 -0.03276 -0.03276 -0.03276 0.00731 -0.01482 A3 D1 A3 0.12323 D1 -0.01482 0.04247 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04259 0.15099 0.16000 0.44089 0.44089 Eigenvalues --- 0.46223 RFO step: Lambda=-1.14939602D-05 EMin= 4.25931695D-02 Quartic linear search produced a step of 0.28666. Iteration 1 RMS(Cart)= 0.00260696 RMS(Int)= 0.00009940 Iteration 2 RMS(Cart)= 0.00000997 RMS(Int)= 0.00009874 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009874 ClnCor: largest displacement from symmetrization is 8.41D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91913 0.00180 0.00210 0.00229 0.00437 1.92350 R2 1.91913 0.00180 0.00210 0.00229 0.00437 1.92350 R3 1.91913 0.00180 0.00210 0.00229 0.00437 1.92350 A1 1.84930 -0.00002 -0.00582 0.00247 -0.00344 1.84587 A2 1.84930 -0.00011 -0.00582 0.00252 -0.00344 1.84587 A3 1.84930 -0.00011 -0.00582 0.00252 -0.00344 1.84587 D1 -1.95968 0.00012 0.01190 -0.00493 0.00676 -1.95293 Item Value Threshold Converged? Maximum Force 0.001798 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.005355 0.001800 NO RMS Displacement 0.002599 0.001200 NO Predicted change in Energy=-1.288424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.152556 2 1 0 0.000344 0.937187 -0.244620 3 1 0 -0.811800 -0.468295 -0.244620 4 1 0 0.811456 -0.468892 -0.244620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017875 0.000000 3 H 1.017875 1.623256 0.000000 4 H 1.017875 1.623256 1.623256 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 0.937187 -0.278023 3 1 0 -0.811628 -0.468594 -0.278023 4 1 0 0.811628 -0.468594 -0.278023 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8171940 293.8171940 190.3084074 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 11.8955639278 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: "nh3_optimisation2.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=991313. 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) = -56.5577686038 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 0.000100083 2 1 0.000000018 0.000049575 -0.000033361 3 1 -0.000042942 -0.000024772 -0.000033361 4 1 0.000042924 -0.000024803 -0.000033361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100083 RMS 0.000041562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058662 RMS 0.000039475 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 3.5300D-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 -0.00097 0.43992 R3 -0.00097 -0.00097 0.43992 A1 -0.00038 -0.00038 -0.00038 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 -0.01691 -0.01691 -0.01691 0.00408 -0.01361 A3 D1 A3 0.12235 D1 -0.01361 0.03652 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04107 0.14898 0.16000 0.44089 0.44089 Eigenvalues --- 0.44138 RFO step: Lambda= 0.00000000D+00 EMin= 4.10655136D-02 Quartic linear search produced a step of 0.04037. Iteration 1 RMS(Cart)= 0.00016272 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 3.05D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92350 0.00006 0.00018 -0.00001 0.00017 1.92367 R2 1.92350 0.00006 0.00018 -0.00001 0.00017 1.92367 R3 1.92350 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 0.000059 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000370 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.234508D-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 0.152556 2 1 0 0.000344 0.937187 -0.244620 3 1 0 -0.811800 -0.468295 -0.244620 4 1 0 0.811456 -0.468892 -0.244620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017875 0.000000 3 H 1.017875 1.623256 0.000000 4 H 1.017875 1.623256 1.623256 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 0.937187 -0.278023 3 1 0 -0.811628 -0.468594 -0.278023 4 1 0 0.811628 -0.468594 -0.278023 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8171940 293.8171940 190.3084074 ********************************************************************** 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 6.702984 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= -9.7111 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= 1.189556392779D+01 E-N=-1.556709377983D+02 KE= 5.604618612053D+01 Symmetry A' KE= 5.342581106408D+01 Symmetry A" KE= 2.620375056457D+00 1\1\GINC-DYN1243-167\FOpt\RB3LYP\6-31G(d,p)\H3N1\TRICIA\07-Sep-2014\0\ \# opt b3lyp/6-31g(d,p) geom=connectivity\\NH3 optimisation\\0,1\N,0., 0.0000001,0.1525562432\H,0.000344315,0.9371873732,-0.2446200792\H,-0.8 118001442,-0.4682953511,-0.2446200792\H,0.8114558292,-0.4688917221,-0. 2446200792\\Version=EM64M-G09RevD.01\State=1-A1\HF=-56.5577686\RMSD=2. 318e-09\RMSF=4.156e-05\Dipole=0.,0.,-0.7261692\Quadrupole=0.6355478,0. 6355478,-1.2710956,0.,0.,0.\PG=C03V [C3(N1),3SGV(H1)]\\@ OF ALL THE WONDERS OF THE UNIVERSE, THE GREATEST IS MAN. -- ARISTOTLE Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Sep 7 07:27:20 2014.