Entering Link 1 = C:\G09W\l1.exe PID= 1444. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\3rdyearlab\NH3_OP T_DFT.chk ----------------------------------------- # opt b3lyp/6-31+g(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=111,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ NH3OPT ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -2.42812 1.00639 0. H -2.09479 0.06358 0. H -2.09478 1.47779 0.8165 H -2.09478 1.47779 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.428115 1.006390 0.000000 2 1 0 -2.094793 0.063577 0.000000 3 1 0 -2.094776 1.477790 0.816497 4 1 0 -2.094776 1.477790 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 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 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520284 311.9520284 188.0456771 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848827103 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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) (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. 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. Keep R1 ints in memory in canonical form, NReq=1092146. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5663955608 A.U. after 10 cycles Convg = 0.1460D-08 -V/T = 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (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 -- -14.31977 -0.86178 -0.47550 -0.47550 -0.26536 Alpha virt. eigenvalues -- 0.01854 0.08903 0.08903 0.11860 0.20306 Alpha virt. eigenvalues -- 0.20306 0.25367 0.82555 0.82555 0.87871 Alpha virt. eigenvalues -- 0.92404 0.92404 1.05790 1.12286 1.41604 Alpha virt. eigenvalues -- 1.41604 1.88603 2.07050 2.24320 2.24320 Alpha virt. eigenvalues -- 2.43447 2.43447 2.74515 2.99615 2.99615 Alpha virt. eigenvalues -- 3.31213 3.42501 3.42501 3.97990 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.805846 0.359217 0.359217 0.359217 2 H 0.359217 0.408551 -0.031133 -0.031133 3 H 0.359217 -0.031133 0.408551 -0.031133 4 H 0.359217 -0.031133 -0.031133 0.408551 Mulliken atomic charges: 1 1 N -0.883496 2 H 0.294499 3 H 0.294499 4 H 0.294499 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.9789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6768 Tot= 1.6768 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2475 YY= -6.2475 ZZ= -9.8632 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2052 YY= 1.2052 ZZ= -2.4105 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9167 ZZZ= -1.7075 XYY= 0.0000 XXY= -0.9167 XXZ= -0.8555 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8555 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.4580 YYYY= -10.4580 ZZZZ= -15.0280 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3020 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4860 XXZZ= -4.3602 YYZZ= -4.3602 XXYZ= 0.3020 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488271032D+01 E-N=-1.558856674760D+02 KE= 5.604970602819D+01 Symmetry A' KE= 5.337505983356D+01 Symmetry A" KE= 2.674646194632D+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 -0.014076302 0.000000170 0.000000000 2 1 0.004691958 -0.011833142 -0.000000001 3 1 0.004692172 0.005916485 0.010247754 4 1 0.004692172 0.005916488 -0.010247752 ------------------------------------------------------------------- Cartesian Forces: Max 0.014076302 RMS 0.007551244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012720374 RMS 0.008335558 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.02914561D-03 EMin= 5.63503300D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01551045 RMS(Int)= 0.00008873 Iteration 2 RMS(Cart)= 0.00006033 RMS(Int)= 0.00002489 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002489 ClnCor: largest displacement from symmetrization is 2.45D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01272 0.00000 0.02662 0.02669 1.91641 R2 1.88973 0.01272 0.00000 0.02662 0.02669 1.91641 R3 1.88973 0.01272 0.00000 0.02662 0.02669 1.91641 A1 1.91063 -0.00007 0.00000 -0.00460 -0.00495 1.90568 A2 1.91063 -0.00049 0.00000 -0.00511 -0.00495 1.90568 A3 1.91063 -0.00049 0.00000 -0.00511 -0.00495 1.90568 D1 -2.09440 0.00068 0.00000 0.01190 0.01201 -2.08239 Item Value Threshold Converged? Maximum Force 0.012720 0.000450 NO RMS Force 0.008336 0.000300 NO Maximum Displacement 0.021992 0.001800 NO RMS Displacement 0.015530 0.001200 NO Predicted change in Energy=-5.157063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.435180 1.006390 0.000000 2 1 0 -2.092447 0.051939 0.000000 3 1 0 -2.092430 1.483609 0.826575 4 1 0 -2.092430 1.483609 -0.826575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014121 0.000000 3 H 1.014121 1.653150 0.000000 4 H 1.014121 1.653150 1.653150 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 0.102823 2 1 0 0.000000 0.954447 -0.239921 3 1 0 -0.826575 -0.477223 -0.239921 4 1 0 0.826575 -0.477223 -0.239921 --------------------------------------------------------------------- Rotational constants (GHZ): 302.7574062 302.7574062 183.4878971 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9182853533 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Initial guess read from the read-write file. 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 (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 6.39D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1092146. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5669276291 A.U. after 10 cycles Convg = 0.1525D-08 -V/T = 2.0104 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 -0.003184400 0.000000038 0.000000000 2 1 0.001061468 0.000133843 0.000000000 3 1 0.001061466 -0.000066941 -0.000115923 4 1 0.001061466 -0.000066941 0.000115923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184400 RMS 0.001063575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001496229 RMS 0.000828889 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.32D-04 DEPred=-5.16D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 4.85D-02 DXNew= 5.0454D-01 1.4556D-01 Trust test= 1.03D+00 RLast= 4.85D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47852 R2 0.00163 0.47852 R3 0.00163 0.00163 0.47852 A1 0.01096 0.01096 0.01096 0.15940 A2 0.01743 0.01743 0.01743 -0.00055 0.15976 A3 0.01743 0.01743 0.01743 -0.00055 -0.00024 D1 -0.01185 -0.01185 -0.01185 0.00002 -0.00040 A3 D1 A3 0.15976 D1 -0.00040 0.01094 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05402 0.15846 0.16000 0.47688 0.47688 Eigenvalues --- 0.48720 RFO step: Lambda=-7.12210428D-05 EMin= 5.40207803D-02 Quartic linear search produced a step of 0.05162. Iteration 1 RMS(Cart)= 0.00811764 RMS(Int)= 0.00018184 Iteration 2 RMS(Cart)= 0.00010574 RMS(Int)= 0.00014336 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014336 ClnCor: largest displacement from symmetrization is 4.54D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91641 0.00023 0.00138 0.00102 0.00252 1.91893 R2 1.91641 0.00023 0.00138 0.00102 0.00252 1.91893 R3 1.91641 0.00023 0.00138 0.00102 0.00252 1.91893 A1 1.90568 -0.00016 -0.00026 -0.01107 -0.01214 1.89355 A2 1.90568 -0.00109 -0.00026 -0.01210 -0.01214 1.89355 A3 1.90568 -0.00109 -0.00026 -0.01210 -0.01214 1.89355 D1 -2.08239 0.00150 0.00062 0.02783 0.02851 -2.05388 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.016702 0.001800 NO RMS Displacement 0.008106 0.001200 NO Predicted change in Energy=-3.526633D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.444019 1.006390 0.000000 2 1 0 -2.089518 0.054823 0.000000 3 1 0 -2.089501 1.482167 0.824078 4 1 0 -2.089501 1.482167 -0.824078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015456 0.000000 3 H 1.015456 1.648155 0.000000 4 H 1.015456 1.648155 1.648155 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 0.106354 2 1 0 0.000000 0.951563 -0.248158 3 1 0 -0.824078 -0.475782 -0.248158 4 1 0 0.824078 -0.475782 -0.248158 --------------------------------------------------------------------- Rotational constants (GHZ): 300.5799191 300.5799191 184.6017032 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9067956188 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Initial guess read from the read-write file. 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 (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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. Keep R1 ints in memory in canonical form, NReq=1092146. SCF Done: E(RB3LYP) = -56.5669775960 A.U. after 7 cycles Convg = 0.3100D-08 -V/T = 2.0105 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 -0.000952614 0.000000011 0.000000000 2 1 0.000317542 0.000305547 0.000000000 3 1 0.000317536 -0.000152779 -0.000264615 4 1 0.000317536 -0.000152779 0.000264615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000952614 RMS 0.000352379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000568269 RMS 0.000337953 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-05 DEPred=-3.53D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 3.57D-02 DXNew= 5.0454D-01 1.0707D-01 Trust test= 1.42D+00 RLast= 3.57D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48816 R2 0.01127 0.48816 R3 0.01127 0.01127 0.48816 A1 0.03041 0.03041 0.03041 0.11833 A2 0.02543 0.02543 0.02543 -0.04057 0.12738 A3 0.02543 0.02543 0.02543 -0.04057 -0.03262 D1 0.00374 0.00374 0.00374 0.00457 -0.00669 A3 D1 A3 0.12738 D1 -0.00669 0.02780 ITU= 1 1 0 Eigenvalues --- 0.03459 0.15451 0.16000 0.47688 0.47688 Eigenvalues --- 0.51537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.29386755D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56479 -0.56479 Iteration 1 RMS(Cart)= 0.00494355 RMS(Int)= 0.00013046 Iteration 2 RMS(Cart)= 0.00003497 RMS(Int)= 0.00012513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012513 ClnCor: largest displacement from symmetrization is 4.88D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91893 -0.00018 0.00142 -0.00076 0.00067 1.91960 R2 1.91893 -0.00018 0.00142 -0.00076 0.00067 1.91960 R3 1.91893 -0.00018 0.00142 -0.00076 0.00067 1.91960 A1 1.89355 -0.00007 -0.00685 -0.00017 -0.00726 1.88629 A2 1.89355 -0.00044 -0.00685 -0.00031 -0.00726 1.88629 A3 1.89355 -0.00044 -0.00685 -0.00031 -0.00726 1.88629 D1 -2.05388 0.00057 0.01610 0.00055 0.01646 -2.03742 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.009564 0.001800 NO RMS Displacement 0.004958 0.001200 NO Predicted change in Energy=-7.912612D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.449080 1.006390 0.000000 2 1 0 -2.087831 0.056986 0.000000 3 1 0 -2.087814 1.481085 0.822204 4 1 0 -2.087814 1.481086 -0.822204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015809 0.000000 3 H 1.015809 1.644408 0.000000 4 H 1.015809 1.644408 1.644408 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 0.108378 2 1 0 0.000000 0.949400 -0.252882 3 1 0 -0.822204 -0.474700 -0.252882 4 1 0 0.822204 -0.474700 -0.252882 --------------------------------------------------------------------- Rotational constants (GHZ): 299.5477980 299.5477980 185.4439371 Standard basis: 6-31+G(d,p) (6D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 11 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 53 primitive gaussians, 34 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9051846620 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 34 RedAO= T NBF= 23 11 NBsUse= 34 1.00D-06 NBFU= 23 11 Initial guess read from the read-write file. 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 (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) 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. Keep R1 ints in memory in canonical form, NReq=1092146. SCF Done: E(RB3LYP) = -56.5669850475 A.U. after 7 cycles Convg = 0.2040D-08 -V/T = 2.0104 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 0.000110376 -0.000000001 0.000000000 2 1 -0.000036792 0.000024540 0.000000000 3 1 -0.000036792 -0.000012269 -0.000021251 4 1 -0.000036792 -0.000012269 0.000021251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110376 RMS 0.000038784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036019 RMS 0.000031084 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.45D-06 DEPred=-7.91D-06 R= 9.42D-01 SS= 1.41D+00 RLast= 2.07D-02 DXNew= 5.0454D-01 6.2239D-02 Trust test= 9.42D-01 RLast= 2.07D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47668 R2 -0.00020 0.47668 R3 -0.00020 -0.00020 0.47668 A1 0.00813 0.00813 0.00813 0.11296 A2 0.01448 0.01448 0.01448 -0.04520 0.12546 A3 0.01448 0.01448 0.01448 -0.04520 -0.03454 D1 -0.01143 -0.01143 -0.01143 0.00423 -0.00975 A3 D1 A3 0.12546 D1 -0.00975 0.03135 ITU= 1 1 1 0 Eigenvalues --- 0.03698 0.15498 0.16000 0.47688 0.47688 Eigenvalues --- 0.48036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.07651356D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04668 -0.11878 0.07210 Iteration 1 RMS(Cart)= 0.00036080 RMS(Int)= 0.00001904 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001904 ClnCor: largest displacement from symmetrization is 2.35D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91960 -0.00004 -0.00015 0.00000 -0.00015 1.91945 R2 1.91960 -0.00004 -0.00015 0.00000 -0.00015 1.91945 R3 1.91960 -0.00004 -0.00015 0.00000 -0.00015 1.91945 A1 1.88629 0.00000 0.00054 -0.00001 0.00056 1.88685 A2 1.88629 0.00003 0.00054 0.00000 0.00056 1.88685 A3 1.88629 0.00003 0.00054 0.00000 0.00056 1.88685 D1 -2.03742 -0.00004 -0.00129 0.00001 -0.00125 -2.03867 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000756 0.001800 YES RMS Displacement 0.000361 0.001200 YES Predicted change in Energy=-4.164926D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0158 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0158 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0158 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.0763 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.0763 -DE/DX = 0.0 ! ! A3 A(3,1,4) 108.0763 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -116.7354 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.449080 1.006390 0.000000 2 1 0 -2.087831 0.056986 0.000000 3 1 0 -2.087814 1.481085 0.822204 4 1 0 -2.087814 1.481086 -0.822204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015809 0.000000 3 H 1.015809 1.644408 0.000000 4 H 1.015809 1.644408 1.644408 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 0.108378 2 1 0 0.000000 0.949400 -0.252882 3 1 0 -0.822204 -0.474700 -0.252882 4 1 0 0.822204 -0.474700 -0.252882 --------------------------------------------------------------------- Rotational constants (GHZ): 299.5477980 299.5477980 185.4439371 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (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 -- -14.32498 -0.85777 -0.46918 -0.46918 -0.26823 Alpha virt. eigenvalues -- 0.01612 0.08949 0.08949 0.11852 0.19551 Alpha virt. eigenvalues -- 0.19551 0.25209 0.82837 0.82837 0.87924 Alpha virt. eigenvalues -- 0.91398 0.91398 1.06009 1.12450 1.41150 Alpha virt. eigenvalues -- 1.41150 1.85269 2.06796 2.24054 2.24054 Alpha virt. eigenvalues -- 2.39002 2.39002 2.75891 2.95666 2.95666 Alpha virt. eigenvalues -- 3.26525 3.40564 3.40564 3.96330 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819288 0.353741 0.353741 0.353741 2 H 0.353741 0.416435 -0.031840 -0.031840 3 H 0.353741 -0.031840 0.416435 -0.031840 4 H 0.353741 -0.031840 -0.031840 0.416435 Mulliken atomic charges: 1 1 N -0.880512 2 H 0.293504 3 H 0.293504 4 H 0.293504 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 27.3328 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7663 Tot= 1.7663 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3093 YY= -6.3093 ZZ= -9.8404 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1770 YY= 1.1770 ZZ= -2.3541 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9218 ZZZ= -1.7779 XYY= 0.0000 XXY= -0.9218 XXZ= -0.8998 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8998 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.7121 YYYY= -10.7121 ZZZZ= -15.1583 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3280 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5707 XXZZ= -4.3984 YYZZ= -4.3984 XXYZ= 0.3280 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.190518466198D+01 E-N=-1.554884275536D+02 KE= 5.598276810594D+01 Symmetry A' KE= 5.333690169603D+01 Symmetry A" KE= 2.645866409915D+00 1|1|UNPC-CHWS-266|FOpt|RB3LYP|6-31+G(d,p)|H3N1|LL4010|19-Nov-2012|0||# opt b3lyp/6-31+g(d,p) geom=connectivity||NH3OPT||0,1|N,-2.4490796492, 1.0063899447,0.|H,-2.0878314654,0.0569859146,-0.0000001166|H,-2.087814 3045,1.4810853288,0.8222042968|H,-2.0878143045,1.4810855307,-0.8222041 802||Version=EM64W-G09RevC.01|State=1-A1|HF=-56.566985|RMSD=2.040e-009 |RMSF=3.878e-005|Dipole=0.6949192,-0.0000084,0.|Quadrupole=-1.7501906, 0.8750953,0.8750953,0.0000316,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 19:29:25 2012.