Entering Link 1 = C:\G09W\l1.exe PID= 3620. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 22-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Inorganic\NH3\NH3_optim_f req.chk ---------------------------------------------------------------------- # opt=tight freq hf/6-31g(d,p) geom=connectivity integral=grid=ultrafi ne ---------------------------------------------------------------------- 1/7=10,18=20,19=15,38=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=9,16=1,25=1,30=1,71=1,75=-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; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.625 0.10417 0. H -0.29168 -0.83865 0. H -0.29166 0.57557 0.8165 H -0.29166 0.57557 -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-07 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 -0.625000 0.104167 0.000000 2 1 0 -0.291678 -0.838646 0.000000 3 1 0 -0.291661 0.575567 0.816497 4 1 0 -0.291661 0.575567 -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): 311.9520302 311.9520302 188.0456775 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848827368 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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) (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=949711. SCF Done: E(RHF) = -56.1953252434 A.U. after 10 cycles Convg = 0.2668D-08 -V/T = 2.0017 ********************************************************************** 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 -- -15.53152 -1.13572 -0.62835 -0.62835 -0.41238 Alpha virt. eigenvalues -- 0.22555 0.32665 0.32665 0.89941 0.89941 Alpha virt. eigenvalues -- 0.96464 1.14188 1.16739 1.16739 1.33362 Alpha virt. eigenvalues -- 1.70368 1.70368 2.20039 2.38835 2.53385 Alpha virt. eigenvalues -- 2.53385 2.75707 2.75707 3.05373 3.34958 Alpha virt. eigenvalues -- 3.34958 3.65077 3.82868 3.82868 4.34971 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.721331 0.360096 0.360096 0.360096 2 H 0.360096 0.428725 -0.028014 -0.028014 3 H 0.360096 -0.028014 0.428725 -0.028014 4 H 0.360096 -0.028014 -0.028014 0.428725 Mulliken atomic charges: 1 1 N -0.801620 2 H 0.267207 3 H 0.267207 4 H 0.267207 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): = 25.7978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7187 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9375 YY= -5.9375 ZZ= -8.8946 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9857 YY= 0.9857 ZZ= -1.9714 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.9344 ZZZ= -1.5669 XYY= 0.0000 XXY= -0.9344 XXZ= -0.8636 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8636 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0500 YYYY= -9.0500 ZZZZ= -9.4182 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3118 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0167 XXZZ= -3.1998 YYZZ= -3.1998 XXYZ= 0.3118 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488273676D+01 E-N=-1.559868859919D+02 KE= 5.609910381130D+01 Symmetry A' KE= 5.349739044507D+01 Symmetry A" KE= 2.601713366232D+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 -0.005465740 0.000000066 0.000000000 2 1 0.001821937 0.001939995 0.000000000 3 1 0.001821902 -0.000970030 -0.001680104 4 1 0.001821902 -0.000970030 0.001680103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005465740 RMS 0.002064046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367518 RMS 0.001982525 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=-3.39819693D-04 EMin= 5.63503295D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01836455 RMS(Int)= 0.00075308 Iteration 2 RMS(Cart)= 0.00041278 RMS(Int)= 0.00061293 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061293 ClnCor: largest displacement from symmetrization is 8.99D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 -0.00122 0.00000 -0.00256 -0.00231 1.88742 R2 1.88973 -0.00122 0.00000 -0.00256 -0.00231 1.88742 R3 1.88973 -0.00122 0.00000 -0.00256 -0.00231 1.88742 A1 1.91063 -0.00034 0.00000 -0.02305 -0.02526 1.88537 A2 1.91063 -0.00241 0.00000 -0.02546 -0.02526 1.88537 A3 1.91063 -0.00241 0.00000 -0.02546 -0.02526 1.88537 D1 -2.09440 0.00337 0.00000 0.05940 0.05903 -2.03536 Item Value Threshold Converged? Maximum Force 0.003368 0.000015 NO RMS Force 0.001983 0.000010 NO Maximum Displacement 0.032200 0.000060 NO RMS Displacement 0.018414 0.000040 NO Predicted change in Energy=-1.625762D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.642039 0.104167 0.000000 2 1 0 -0.286031 -0.829008 0.000000 3 1 0 -0.286014 0.570748 0.808150 4 1 0 -0.286014 0.570748 -0.808150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.998778 0.000000 3 H 0.998778 1.616300 0.000000 4 H 0.998778 1.616300 1.616300 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 0.106806 2 1 0 0.000000 0.933171 -0.249214 3 1 0 -0.808150 -0.466585 -0.249214 4 1 0 0.808150 -0.466585 -0.249214 --------------------------------------------------------------------- Rotational constants (GHZ): 309.7429323 309.7429323 191.9501035 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1085157173 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=949711. SCF Done: E(RHF) = -56.1955256718 A.U. after 9 cycles Convg = 0.7079D-09 -V/T = 2.0014 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 -0.002966325 0.000000036 0.000000000 2 1 0.000988760 -0.001276631 0.000000000 3 1 0.000988783 0.000638297 0.001105585 4 1 0.000988783 0.000638298 -0.001105584 ------------------------------------------------------------------- Cartesian Forces: Max 0.002966325 RMS 0.001176909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001545215 RMS 0.001075060 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= -2.00D-04 DEPred=-1.63D-04 R= 1.23D+00 SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.0454D-01 2.2077D-01 Trust test= 1.23D+00 RLast= 7.36D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50050 R2 0.02362 0.50050 R3 0.02362 0.02362 0.50050 A1 -0.01024 -0.01024 -0.01024 0.11352 A2 0.00588 0.00588 0.00588 -0.04501 0.12607 A3 0.00588 0.00588 0.00588 -0.04501 -0.03393 D1 -0.02480 -0.02480 -0.02480 0.00457 -0.01133 A3 D1 A3 0.12607 D1 -0.01133 0.03557 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04218 0.15554 0.16000 0.47688 0.47688 Eigenvalues --- 0.55074 RFO step: Lambda=-2.65155440D-05 EMin= 4.21808554D-02 Quartic linear search produced a step of 0.17504. Iteration 1 RMS(Cart)= 0.00484840 RMS(Int)= 0.00016458 Iteration 2 RMS(Cart)= 0.00004419 RMS(Int)= 0.00015743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015743 ClnCor: largest displacement from symmetrization is 1.48D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88742 0.00155 -0.00040 0.00405 0.00369 1.89111 R2 1.88742 0.00155 -0.00040 0.00405 0.00369 1.89111 R3 1.88742 0.00155 -0.00040 0.00405 0.00369 1.89111 A1 1.88537 -0.00009 -0.00442 -0.00299 -0.00788 1.87749 A2 1.88537 -0.00051 -0.00442 -0.00345 -0.00788 1.87749 A3 1.88537 -0.00051 -0.00442 -0.00345 -0.00788 1.87749 D1 -2.03536 0.00064 0.01033 0.00715 0.01734 -2.01803 Item Value Threshold Converged? Maximum Force 0.001545 0.000015 NO RMS Force 0.001075 0.000010 NO Maximum Displacement 0.010850 0.000060 NO RMS Displacement 0.004850 0.000040 NO Predicted change in Energy=-1.909164D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.647781 0.104167 0.000000 2 1 0 -0.284123 -0.828149 0.000000 3 1 0 -0.284106 0.570318 0.807405 4 1 0 -0.284106 0.570318 -0.807405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000730 0.000000 3 H 1.000730 1.614811 0.000000 4 H 1.000730 1.614811 1.614811 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 0.109101 2 1 0 0.000000 0.932311 -0.254569 3 1 0 -0.807405 -0.466156 -0.254569 4 1 0 0.807405 -0.466156 -0.254569 --------------------------------------------------------------------- Rotational constants (GHZ): 307.6188699 307.6188699 192.3041910 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0877236560 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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) (E) (E) (A1) (A1) (E) (E) (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=949711. SCF Done: E(RHF) = -56.1955445981 A.U. after 8 cycles Convg = 0.3179D-08 -V/T = 2.0016 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 -0.000104864 0.000000001 0.000000000 2 1 0.000034953 -0.000131168 0.000000000 3 1 0.000034955 0.000065583 0.000113594 4 1 0.000034955 0.000065583 -0.000113594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131168 RMS 0.000074317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000134902 RMS 0.000089098 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-05 DEPred=-1.91D-05 R= 9.91D-01 SS= 1.41D+00 RLast= 2.30D-02 DXNew= 5.0454D-01 6.8911D-02 Trust test= 9.91D-01 RLast= 2.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48876 R2 0.01188 0.48876 R3 0.01188 0.01188 0.48876 A1 -0.00570 -0.00570 -0.00570 0.11246 A2 0.00814 0.00814 0.00814 -0.04712 0.12651 A3 0.00814 0.00814 0.00814 -0.04712 -0.03349 D1 -0.02287 -0.02287 -0.02287 0.00652 -0.01443 A3 D1 A3 0.12651 D1 -0.01443 0.04247 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04629 0.15688 0.16000 0.47688 0.47688 Eigenvalues --- 0.51617 RFO step: Lambda=-8.97586613D-08 EMin= 4.62904650D-02 Quartic linear search produced a step of 0.02343. Iteration 1 RMS(Cart)= 0.00019246 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000125 ClnCor: largest displacement from symmetrization is 3.49D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89111 0.00013 0.00009 0.00017 0.00025 1.89136 R2 1.89111 0.00013 0.00009 0.00017 0.00025 1.89136 R3 1.89111 0.00013 0.00009 0.00017 0.00025 1.89136 A1 1.87749 0.00000 -0.00018 0.00027 0.00009 1.87758 A2 1.87749 0.00002 -0.00018 0.00028 0.00009 1.87758 A3 1.87749 0.00002 -0.00018 0.00028 0.00009 1.87758 D1 -2.01803 -0.00002 0.00041 -0.00059 -0.00019 -2.01822 Item Value Threshold Converged? Maximum Force 0.000135 0.000015 NO RMS Force 0.000089 0.000010 NO Maximum Displacement 0.000292 0.000060 NO RMS Displacement 0.000192 0.000040 NO Predicted change in Energy=-5.466263D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.647759 0.104167 0.000000 2 1 0 -0.284130 -0.828303 0.000000 3 1 0 -0.284113 0.570395 0.807539 4 1 0 -0.284113 0.570395 -0.807539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000863 0.000000 3 H 1.000863 1.615078 0.000000 4 H 1.000863 1.615078 1.615078 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 0.109092 2 1 0 0.000000 0.932466 -0.254548 3 1 0 -0.807539 -0.466233 -0.254548 4 1 0 0.807539 -0.466233 -0.254548 --------------------------------------------------------------------- Rotational constants (GHZ): 307.5472304 307.5472304 192.2405590 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0860826724 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 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) (E) (E) (A1) (A1) (E) (E) (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=949711. SCF Done: E(RHF) = -56.1955446527 A.U. after 7 cycles Convg = 0.2592D-08 -V/T = 2.0016 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 -0.000002446 0.000000000 0.000000000 2 1 0.000000815 -0.000000442 0.000000000 3 1 0.000000815 0.000000221 0.000000383 4 1 0.000000815 0.000000221 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002446 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000807 RMS 0.000000658 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= -5.46D-08 DEPred=-5.47D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 5.00D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48820 R2 0.01132 0.48820 R3 0.01132 0.01132 0.48820 A1 0.00303 0.00303 0.00303 0.11246 A2 0.01341 0.01341 0.01341 -0.04584 0.12767 A3 0.01341 0.01341 0.01341 -0.04584 -0.03233 D1 -0.01532 -0.01532 -0.01532 0.00445 -0.01424 A3 D1 A3 0.12767 D1 -0.01424 0.03887 ITU= 0 1 1 0 Eigenvalues --- 0.04609 0.15659 0.16000 0.47688 0.47688 Eigenvalues --- 0.51506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00232 -0.00232 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.99D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 R2 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 R3 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A1 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A2 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A3 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 D1 -2.01822 0.00000 0.00000 0.00002 0.00002 -2.01820 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-1.701277D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0009 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5772 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5772 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5772 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.647759 0.104167 0.000000 2 1 0 -0.284130 -0.828303 0.000000 3 1 0 -0.284113 0.570395 0.807539 4 1 0 -0.284113 0.570395 -0.807539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000863 0.000000 3 H 1.000863 1.615078 0.000000 4 H 1.000863 1.615078 1.615078 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 0.109092 2 1 0 0.000000 0.932466 -0.254548 3 1 0 -0.807539 -0.466233 -0.254548 4 1 0 0.807539 -0.466233 -0.254548 --------------------------------------------------------------------- Rotational constants (GHZ): 307.5472304 307.5472304 192.2405590 ********************************************************************** 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 -- -15.53381 -1.13952 -0.62589 -0.62589 -0.41833 Alpha virt. eigenvalues -- 0.22430 0.32584 0.32584 0.89451 0.89451 Alpha virt. eigenvalues -- 0.96320 1.15912 1.16508 1.16508 1.34544 Alpha virt. eigenvalues -- 1.69635 1.69635 2.16837 2.40013 2.55601 Alpha virt. eigenvalues -- 2.55601 2.72626 2.72626 3.10164 3.33725 Alpha virt. eigenvalues -- 3.33725 3.63788 3.83385 3.83385 4.33636 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718169 0.358021 0.358021 0.358021 2 H 0.358021 0.435718 -0.028908 -0.028908 3 H 0.358021 -0.028908 0.435718 -0.028908 4 H 0.358021 -0.028908 -0.028908 0.435718 Mulliken atomic charges: 1 1 N -0.792231 2 H 0.264077 3 H 0.264077 4 H 0.264077 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): = 25.8284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8384 Tot= 1.8384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0275 YY= -6.0275 ZZ= -8.8222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9316 YY= 0.9316 ZZ= -1.8631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8790 ZZZ= -1.6860 XYY= 0.0000 XXY= -0.8790 XXZ= -0.9152 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9152 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1471 YYYY= -9.1471 ZZZZ= -9.5480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3252 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0490 XXZZ= -3.1919 YYZZ= -3.1919 XXYZ= 0.3252 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208608267235D+01 E-N=-1.559838010124D+02 KE= 5.610743258785D+01 Symmetry A' KE= 5.350345569252D+01 Symmetry A" KE= 2.603976895327D+00 1|1|UNPC-CHWS-LAP74|FOpt|RHF|6-31G(d,p)|H3N1|CIF110|22-Feb-2013|0||# o pt=tight freq hf/6-31g(d,p) geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|N,-0.6477594247,0.1041668738,0.|H,-0.2841299 904,-0.8283032564,-0.0000001213|H,-0.2841131415,0.5703952631,0.8075390 881|H,-0.2841131415,0.5703954732,-0.8075389668||Version=EM64W-G09RevC. 01|State=1-A1|HF=-56.1955447|RMSD=2.592e-009|RMSF=8.448e-007|Dipole=0. 7232719,-0.0000087,0.|Quadrupole=-1.3851863,0.6925931,0.6925931,0.0000 25,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 16:14:43 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d,p) Freq ------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Inorganic\NH3\NH3_optim_freq.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.6477594247,0.1041668738,0. H,0,-0.2841299904,-0.8283032564,-0.0000001213 H,0,-0.2841131415,0.5703952631,0.8075390881 H,0,-0.2841131415,0.5703954732,-0.8075389668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0009 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0009 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5772 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.5772 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.5772 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -115.6355 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.647759 0.104167 0.000000 2 1 0 -0.284130 -0.828303 0.000000 3 1 0 -0.284113 0.570395 0.807539 4 1 0 -0.284113 0.570395 -0.807539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000863 0.000000 3 H 1.000863 1.615078 0.000000 4 H 1.000863 1.615078 1.615078 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 0.109092 2 1 0 0.000000 0.932466 -0.254548 3 1 0 -0.807539 -0.466233 -0.254548 4 1 0 0.807539 -0.466233 -0.254548 --------------------------------------------------------------------- Rotational constants (GHZ): 307.5472304 307.5472304 192.2405590 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0860826724 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cif110\Year 3 Labs\Computational Inorganic\NH3\NH3_optim_freq.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 (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) 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=949711. SCF Done: E(RHF) = -56.1955446527 A.U. after 1 cycles Convg = 0.1164D-09 -V/T = 2.0016 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=928902. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 4.17D-15 3.33D-08 XBig12= 1.75D+00 7.87D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.17D-15 3.33D-08 XBig12= 6.41D-02 1.52D-01. 3 vectors produced by pass 2 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-03 3.94D-02. 3 vectors produced by pass 3 Test12= 4.17D-15 3.33D-08 XBig12= 3.63D-04 7.63D-03. 3 vectors produced by pass 4 Test12= 4.17D-15 3.33D-08 XBig12= 5.50D-06 1.29D-03. 3 vectors produced by pass 5 Test12= 4.17D-15 3.33D-08 XBig12= 4.60D-08 6.58D-05. 3 vectors produced by pass 6 Test12= 4.17D-15 3.33D-08 XBig12= 1.24D-10 3.92D-06. 3 vectors produced by pass 7 Test12= 4.17D-15 3.33D-08 XBig12= 6.83D-13 3.49D-07. Inverted reduced A of dimension 24 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=928986. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 6 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 3.22D-02 8.97D-02. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-03 2.65D-02. 6 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 1.01D-04 4.83D-03. 6 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 1.66D-06 4.86D-04. 6 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.18D-08 3.63D-05. 6 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.31D-11 2.13D-06. 3 vectors produced by pass 6 Test12= 1.39D-15 1.11D-08 XBig12= 9.76D-14 9.32D-08. Inverted reduced A of dimension 39 with in-core refinement. Isotropic polarizability for W= 0.000000 7.96 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -15.53381 -1.13952 -0.62589 -0.62589 -0.41833 Alpha virt. eigenvalues -- 0.22430 0.32584 0.32584 0.89451 0.89451 Alpha virt. eigenvalues -- 0.96320 1.15912 1.16508 1.16508 1.34544 Alpha virt. eigenvalues -- 1.69635 1.69635 2.16837 2.40013 2.55601 Alpha virt. eigenvalues -- 2.55601 2.72626 2.72626 3.10164 3.33725 Alpha virt. eigenvalues -- 3.33725 3.63788 3.83385 3.83385 4.33636 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718169 0.358021 0.358021 0.358021 2 H 0.358021 0.435718 -0.028908 -0.028908 3 H 0.358021 -0.028908 0.435718 -0.028908 4 H 0.358021 -0.028908 -0.028908 0.435718 Mulliken atomic charges: 1 1 N -0.792231 2 H 0.264077 3 H 0.264077 4 H 0.264077 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 APT atomic charges: 1 1 N -0.485869 2 H 0.161956 3 H 0.161956 4 H 0.161956 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 25.8284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8384 Tot= 1.8384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0275 YY= -6.0275 ZZ= -8.8222 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9316 YY= 0.9316 ZZ= -1.8631 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8790 ZZZ= -1.6860 XYY= 0.0000 XXY= -0.8790 XXZ= -0.9152 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9152 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1471 YYYY= -9.1471 ZZZZ= -9.5480 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3252 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0490 XXZZ= -3.1919 YYZZ= -3.1919 XXYZ= 0.3252 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208608267235D+01 E-N=-1.559838010169D+02 KE= 5.610743258948D+01 Symmetry A' KE= 5.350345569149D+01 Symmetry A" KE= 2.603976897990D+00 Exact polarizability: 9.193 0.000 9.193 0.000 0.000 5.504 Approx polarizability: 7.392 0.000 7.392 0.000 0.000 4.577 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5844 -3.5810 -2.5705 0.0017 0.0065 0.0226 Low frequencies --- 1142.2409 1810.8223 1810.8223 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1142.2409 1810.8223 1810.8223 Red. masses -- 1.1819 1.0671 1.0671 Frc consts -- 0.9085 2.0616 2.0616 IR Inten -- 217.1415 20.7155 20.7155 Raman Activ -- 8.7648 9.9496 9.9496 Depolar (P) -- 0.1327 0.7500 0.7500 Depolar (U) -- 0.2343 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.07 0.00 -0.07 0.00 0.00 2 1 0.00 -0.20 -0.54 0.00 0.14 0.24 0.76 0.00 0.00 3 1 0.18 0.10 -0.54 0.39 -0.54 -0.12 0.09 -0.39 0.21 4 1 -0.18 0.10 -0.54 -0.39 -0.54 -0.12 0.09 0.39 -0.21 4 5 6 A1 E E Frequencies -- 3704.4360 3841.8293 3841.8293 Red. masses -- 1.0258 1.0910 1.0910 Frc consts -- 8.2939 9.4877 9.4877 IR Inten -- 0.1486 0.7518 0.7518 Raman Activ -- 118.3126 55.9258 55.9258 Depolar (P) -- 0.0710 0.7500 0.7500 Depolar (U) -- 0.1327 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.55 -0.17 0.00 -0.76 0.29 0.02 0.00 0.00 3 1 -0.48 -0.28 -0.17 -0.34 -0.18 -0.15 -0.56 -0.34 -0.25 4 1 0.48 -0.28 -0.17 0.33 -0.17 -0.14 -0.57 0.34 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.86818 5.86818 9.38793 X 0.36480 0.93108 0.00000 Y 0.93108 -0.36480 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.75992 14.75992 9.22608 Rotational constants (GHZ): 307.54723 307.54723 192.24056 Zero-point vibrational energy 96610.3 (Joules/Mol) 23.09041 (Kcal/Mol) Vibrational temperatures: 1643.43 2605.37 2605.37 5329.85 5527.53 (Kelvin) 5527.53 Zero-point correction= 0.036797 (Hartree/Particle) Thermal correction to Energy= 0.039653 Thermal correction to Enthalpy= 0.040597 Thermal correction to Gibbs Free Energy= 0.018807 Sum of electronic and zero-point Energies= -56.158748 Sum of electronic and thermal Energies= -56.155891 Sum of electronic and thermal Enthalpies= -56.154947 Sum of electronic and thermal Free Energies= -56.176737 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.883 6.256 45.861 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.361 Vibrational 23.105 0.294 0.059 Q Log10(Q) Ln(Q) Total Bot 0.223452D-08 -8.650817 -19.919241 Total V=0 0.188172D+09 8.274555 19.052866 Vib (Bot) 0.119268D-16 -16.923475 -38.967741 Vib (V=0) 0.100438D+01 0.001896 0.004367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.678443D+02 1.831513 4.217215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000002447 0.000000000 0.000000000 2 1 0.000000816 -0.000000442 0.000000000 3 1 0.000000816 0.000000221 0.000000383 4 1 0.000000816 0.000000221 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002447 RMS 0.000000845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000807 RMS 0.000000659 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51479 R2 -0.00185 0.51479 R3 -0.00185 -0.00185 0.51479 A1 0.00803 0.00803 -0.00883 0.06234 A2 0.01951 -0.00355 0.02219 -0.04860 0.14803 A3 -0.00355 0.01951 0.02219 -0.04860 -0.02493 D1 -0.01738 -0.01738 -0.01206 -0.02360 -0.00542 A3 D1 A3 0.14802 D1 -0.00542 0.03292 ITU= 0 Eigenvalues --- 0.04749 0.16546 0.17141 0.51479 0.51817 Eigenvalues --- 0.51834 Angle between quadratic step and forces= 39.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.75D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 R2 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 R3 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A1 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A2 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A3 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 D1 -2.01822 0.00000 0.00000 0.00002 0.00002 -2.01820 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000011 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.647349D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0009 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5772 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5772 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5772 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6355 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP74|Freq|RHF|6-31G(d,p)|H3N1|CIF110|22-Feb-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d,p) Freq||Titl e Card Required||0,1|N,-0.6477594247,0.1041668738,0.|H,-0.2841299904,- 0.8283032564,-0.0000001213|H,-0.2841131415,0.5703952631,0.8075390881|H ,-0.2841131415,0.5703954732,-0.8075389668||Version=EM64W-G09RevC.01|St ate=1-A1|HF=-56.1955447|RMSD=1.164e-010|RMSF=8.449e-007|ZeroPoint=0.03 67969|Thermal=0.0396532|Dipole=0.7232719,-0.0000087,0.|DipoleDeriv=-0. 7098665,0.000004,0.,0.0000041,-0.3738697,0.,0.,0.,-0.3738698,0.2366253 ,0.1764368,0.,0.0824514,0.070809,0.,0.,0.,0.1784344,0.2366206,-0.08822 04,-0.1528011,-0.0412277,0.1515304,-0.0466,-0.0714073,-0.046601,0.0977 177,0.2366206,-0.0882205,0.1528011,-0.0412277,0.1515304,0.0466,0.07140 73,0.046601,0.0977177|Polar=5.5041943,0.0000444,9.1932453,0.,0.,9.1932 453|PolarDeriv=-4.8363389,-0.0000474,-4.6925898,0.,0.,-4.6926777,-0.00 00399,-4.0754235,3.6366672,0.,0.0000014,-3.6364558,0.,0.,0.0000014,-4. 0755113,-3.6364633,-0.0000014,1.6120502,-2.4552264,2.5096172,-0.000000 3,0.0000002,0.6187714,-0.2896375,1.7976767,-7.6176375,0.0000001,-0.000 0008,-0.0811322,0.,0.0000001,-0.0000006,0.9192266,-1.343889,-0.0000004 ,1.6121441,1.2276366,1.0914859,2.1263312,0.8187749,2.0369531,0.1448387 ,1.1388733,1.9904845,0.3803995,2.2135884,1.8587939,0.2508633,0.3804089 ,1.1200173,1.5781424,2.4901759,5.5472341,1.6121441,1.2276372,1.0914864 ,-2.1263309,-0.8187751,2.0369526,0.1448387,1.1388735,1.9904859,-0.3803 996,-2.213589,1.8587942,-0.2508632,-0.380409,-1.1200181,1.5781422,2.49 01765,-5.5472323|HyperPolar=4.0145332,0.0003209,15.3257118,-22.1250402 ,0.,0.,-0.0000086,15.3262448,22.1243018,0.0000086|PG=C03V [C3(N1),3SGV (H1)]|NImag=0||0.24708632,0.00000602,0.74671869,0.,0.,0.74671869,-0.08 235817,0.19413247,0.00000003,0.07792275,0.13242623,-0.42428230,-0.0000 0005,-0.15444516,0.46076492,0.00000002,-0.00000005,-0.07353409,-0.0000 0002,0.00000005,0.06926479,-0.08236407,-0.09706922,-0.16812906,0.00221 771,0.01100946,0.01655627,0.07792833,-0.06621611,-0.16121815,-0.151874 68,-0.01984365,-0.01824130,-0.03875796,0.07722594,0.16713699,-0.114689 90,-0.15187532,-0.33659234,-0.00125628,0.00346539,0.00213464,0.1337594 8,0.16952128,0.36288714,-0.08236407,-0.09706926,0.16812904,0.00221771, 0.01100946,-0.01655626,0.00221803,0.00883382,-0.01781331,0.07792833,-0 .06621614,-0.16121823,0.15187473,-0.01984365,-0.01824131,0.03875795,0. 00883382,0.01232247,-0.02111135,0.07722598,0.16713708,0.11468988,0.151 87537,-0.33659226,0.00125628,-0.00346540,0.00213465,0.01781331,0.02111 136,-0.02842945,-0.13375946,-0.16952133,0.36288706||0.00000245,0.,0.,- 0.00000082,0.00000044,0.,-0.00000082,-0.00000022,-0.00000038,-0.000000 82,-0.00000022,0.00000038|||@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 16:14:54 2013.