Entering Link 1 = C:\G03W\l1.exe PID= 292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 08-Feb-2009 ****************************************** %chk=nh3_b3lyp_d3h.chk %mem=1000MB %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- NH3 high symmetry d3h optimisation ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N X 1 2. H 1 B1 2 A1 H 1 B2 2 A2 3 D1 0 H 1 B3 2 A3 3 D2 0 Variables: B1 1.01 B2 1.01 B3 1.01 A1 90. A2 90. A3 90. D1 120. D2 -120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.01 estimate D2E/DX2 ! ! R2 R(1,3) 1.01 estimate D2E/DX2 ! ! R3 R(1,4) 1.01 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 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 0.000000 0.000000 0.000000 2 1 0 1.010000 0.000000 0.000000 3 1 0 -0.505000 -0.874686 0.000000 4 1 0 -0.505000 0.874686 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.010000 0.000000 3 H 1.010000 1.749371 0.000000 4 H 1.010000 1.749371 1.749371 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.010000 0.000000 3 1 0 0.874686 -0.505000 0.000000 4 1 0 -0.874686 -0.505000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 327.7163029 327.7163029 163.8581514 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9101813716 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (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 integrals in memory in canonical form, NReq= 1712584. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -56.5312966564 A.U. after 9 cycles Convg = 0.1665D-08 -V/T = 2.0065 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.28031 -0.81778 -0.46686 -0.46686 -0.21385 Alpha virt. eigenvalues -- 0.08683 0.17723 0.17723 0.72158 0.76197 Alpha virt. eigenvalues -- 0.76197 0.82521 0.95866 0.95866 1.19460 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.862346 0.343938 0.343938 0.343938 2 H 0.343938 0.411965 -0.026978 -0.026978 3 H 0.343938 -0.026978 0.411965 -0.026978 4 H 0.343938 -0.026978 -0.026978 0.411965 Mulliken atomic charges: 1 1 N -0.894160 2 H 0.298053 3 H 0.298053 4 H 0.298053 Sum of Mulliken charges= 0.00000 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 26.0058 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4791 YY= -5.4791 ZZ= -9.3212 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2807 YY= 1.2807 ZZ= -2.5614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1631 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1631 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.8580 YYYY= -8.8580 ZZZZ= -8.7690 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9527 XXZZ= -3.3034 YYZZ= -3.3034 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191018137157D+01 E-N=-1.558789523833D+02 KE= 5.616413036105D+01 Symmetry A1 KE= 5.039150881867D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.613633980966D+00 Symmetry B2 KE= 3.158987561419D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 -0.008892134 0.000000000 0.000000000 3 1 0.004446067 0.007700814 0.000000000 4 1 0.004446067 -0.007700814 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008892134 RMS 0.004446067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008892134 RMS 0.005821268 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45973 R2 0.00000 0.45973 R3 0.00000 0.00000 0.45973 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.45973 0.45973 Eigenvalues --- 0.459731000.00000 RFO step: Lambda=-5.15403889D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01264831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90862 -0.00889 0.00000 -0.01932 -0.01932 1.88930 R2 1.90862 -0.00889 0.00000 -0.01932 -0.01932 1.88930 R3 1.90862 -0.00889 0.00000 -0.01932 -0.01932 1.88930 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008892 0.000450 NO RMS Force 0.005821 0.000300 NO Maximum Displacement 0.019321 0.001800 NO RMS Displacement 0.012648 0.001200 NO Predicted change in Energy=-2.579909D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.999776 0.000000 0.000000 3 1 0 -0.499888 -0.865831 0.000000 4 1 0 -0.499888 0.865831 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999776 0.000000 3 H 0.999776 1.731663 0.000000 4 H 0.999776 1.731663 1.731663 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.999776 0.000000 3 1 0 0.865831 -0.499888 0.000000 4 1 0 -0.865831 -0.499888 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.4532386 334.4532386 167.2266193 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0319787038 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (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 integrals in memory in canonical form, NReq= 1712584. SCF Done: E(RB+HF-LYP) = -56.5315409277 A.U. after 6 cycles Convg = 0.4867D-09 -V/T = 2.0056 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 0.000568294 0.000000000 0.000000000 3 1 -0.000284147 -0.000492157 0.000000000 4 1 -0.000284147 0.000492157 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568294 RMS 0.000284147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000568294 RMS 0.000372036 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 9.47D-01 RLast= 3.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46970 R2 0.00998 0.46970 R3 0.00998 0.00998 0.46970 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.45973 0.45973 Eigenvalues --- 0.489651000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.05824. Iteration 1 RMS(Cart)= 0.00073661 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88930 0.00057 0.00113 0.00000 0.00113 1.89043 R2 1.88930 0.00057 0.00113 0.00000 0.00113 1.89043 R3 1.88930 0.00057 0.00113 0.00000 0.00113 1.89043 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000737 0.001200 YES Predicted change in Energy=-9.884226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 1.000371 0.000000 0.000000 3 1 0 -0.500186 -0.866347 0.000000 4 1 0 -0.500186 0.866347 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000371 0.000000 3 H 1.000371 1.732694 0.000000 4 H 1.000371 1.732694 1.732694 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.000371 0.000000 3 1 0 0.866347 -0.500186 0.000000 4 1 0 -0.866347 -0.500186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.0552194 334.0552194 167.0276097 Standard basis: 6-31G (6D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 0 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 2 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0248171883 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 9 0 4 2 NBsUse= 15 1.00D-06 NBFU= 9 0 4 2 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (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 integrals in memory in canonical form, NReq= 1712584. SCF Done: E(RB+HF-LYP) = -56.5315418861 A.U. after 5 cycles Convg = 0.3960D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 -0.000000060 0.000000000 0.000000000 3 1 0.000000030 0.000000052 0.000000000 4 1 0.000000030 -0.000000052 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000060 RMS 0.000000030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000060 RMS 0.000000039 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.70D-01 RLast= 1.95D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47486 R2 0.01513 0.47486 R3 0.01513 0.01513 0.47486 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 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 A3 0.16000 A4 0.00000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.45973 0.45973 Eigenvalues --- 0.505121000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.00011. Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 R2 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 R3 1.89043 0.00000 0.00000 0.00000 0.00000 1.89043 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.066119D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0004 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0004 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0004 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -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 0.000000 2 1 0 1.000371 0.000000 0.000000 3 1 0 -0.500186 -0.866347 0.000000 4 1 0 -0.500186 0.866347 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000371 0.000000 3 H 1.000371 1.732694 0.000000 4 H 1.000371 1.732694 1.732694 0.000000 Stoichiometry H3N Framework group D3H[O(N),3C2(H)] Deg. of freedom 1 Full point group D3H Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.000371 0.000000 3 1 0 0.866347 -0.500186 0.000000 4 1 0 -0.866347 -0.500186 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.0552194 334.0552194 167.0276097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') (A2") Virtual (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.27793 -0.82167 -0.47005 -0.47005 -0.21454 Alpha virt. eigenvalues -- 0.09015 0.17992 0.17992 0.72164 0.75810 Alpha virt. eigenvalues -- 0.75810 0.83375 0.96865 0.96865 1.19713 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.854889 0.346040 0.346040 0.346040 2 H 0.346040 0.410607 -0.027158 -0.027158 3 H 0.346040 -0.027158 0.410607 -0.027158 4 H 0.346040 -0.027158 -0.027158 0.410607 Mulliken atomic charges: 1 1 N -0.893009 2 H 0.297670 3 H 0.297670 4 H 0.297670 Sum of Mulliken charges= 0.00000 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 Mulliken charges= 0.00000 Electronic spatial extent (au): = 25.7880 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4885 YY= -5.4885 ZZ= -9.2884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2666 YY= 1.2666 ZZ= -2.5332 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.1250 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.1250 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7540 YYYY= -8.7540 ZZZZ= -8.7282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9180 XXZZ= -3.2648 YYZZ= -3.2648 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.202481718831D+01 E-N=-1.561332167374D+02 KE= 5.621266887970D+01 Symmetry A1 KE= 5.042024849350D+01 Symmetry A2 KE= 0.000000000000D+00 Symmetry B1 KE= 2.634223500783D+00 Symmetry B2 KE= 3.158196885418D+00 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|H3N1|PCUSER|08-Feb-2009|0||# opt b3lyp/ 6-31g geom=connectivity||NH3 high symmetry d3h optimisation||0,1|N,0., 0.,0.|H,1.0003713983,0.,0.|H,-0.5001856992,-0.8663470442,0.|H,-0.50018 56992,0.8663470442,0.||Version=IA32W-G03RevE.01|State=1-A1'|HF=-56.531 5419|RMSD=3.960e-009|RMSF=2.996e-008|Thermal=0.|Dipole=0.,0.,0.|PG=D03 H [O(N1),3C2(H1)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Sun Feb 08 15:46:50 2009.