Entering Link 1 = C:\G03W\l1.exe PID= 1420. 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. 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 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 10-Feb-2009 ****************************************** %chk=joe_nh3_opt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 3 A2 2 D1 0 Variables: B1 1. B2 1. B3 1. A1 109.4712 A2 109.47125 D1 -119.99999 2 tetrahedral angles replaced. 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) 109.4712 estimate D2E/DX2 ! ! A4 L(2,1,3,4,-2) 240.0 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 0.000000 0.000000 1.000000 3 1 0 0.942809 0.000000 -0.333333 4 1 0 -0.471404 -0.816497 -0.333333 --------------------------------------------------------------------- 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 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): 311.9519807 311.9519807 188.0456735 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848820989 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= 11 4 NBsUse= 15 1.00D-06 NBFU= 11 4 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (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= 1712115. 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) = -56.2277522734 A.U. after 9 cycles Convg = 0.5138D-08 -V/T = 2.0065 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.19520 -0.84039 -0.45265 -0.45265 -0.21127 Alpha virt. eigenvalues -- 0.11887 0.21115 0.21115 0.92240 0.92240 Alpha virt. eigenvalues -- 1.03748 1.11487 1.26081 1.26081 2.27991 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.782559 0.330718 0.330718 0.330718 2 H 0.330718 0.489982 -0.039469 -0.039469 3 H 0.330718 -0.039469 0.489982 -0.039469 4 H 0.330718 -0.039469 -0.039469 0.489982 Mulliken atomic charges: 1 1 N -0.774712 2 H 0.258237 3 H 0.258237 4 H 0.258237 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): = 25.4407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9223 Tot= 1.9223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8852 YY= -5.8852 ZZ= -8.5188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8779 YY= 0.8779 ZZ= -1.7557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7262 ZZZ= -1.4067 XYY= 0.0000 XXY= -0.7262 XXZ= -0.7249 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7249 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7457 YYYY= -8.7457 ZZZZ= -7.8813 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2425 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9152 XXZZ= -2.8520 YYZZ= -2.8520 XXYZ= 0.2425 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488209890D+01 E-N=-1.555070317187D+02 KE= 5.586723995811D+01 Symmetry A' KE= 5.327243602432D+01 Symmetry A" KE= 2.594803933785D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005783375 0.010017095 -0.004089463 2 1 -0.001456028 0.002521906 0.020504902 3 1 0.018846866 0.002521911 -0.008207717 4 1 -0.011607464 -0.015060913 -0.008207722 ------------------------------------------------------------------- Cartesian Forces: Max 0.020504902 RMS 0.010944201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020504902 RMS 0.013608267 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 0.47688 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 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 0.47688 0.47688 Eigenvalues --- 0.476881000.00000 RFO step: Lambda=-2.84388524D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03222287 RMS(Int)= 0.00033314 Iteration 2 RMS(Cart)= 0.00019153 RMS(Int)= 0.00021230 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00021230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.02050 0.00000 0.04274 0.04047 1.93019 R2 1.88973 0.02050 0.00000 0.04274 0.04047 1.93019 R3 1.88973 0.02050 0.00000 0.04274 0.04047 1.93019 A1 1.91063 0.00042 0.00000 0.00260 0.01206 1.92269 A2 1.91063 0.00296 0.00000 0.01820 0.01206 1.92269 A3 1.91063 0.00296 0.00000 0.01820 0.01206 1.92269 A4 4.18879 -0.00415 0.00000 -0.02547 -0.03025 4.15854 Item Value Threshold Converged? Maximum Force 0.020505 0.000450 NO RMS Force 0.013608 0.000300 NO Maximum Displacement 0.042660 0.001800 NO RMS Displacement 0.030173 0.001200 NO Predicted change in Energy=-1.411839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.001749 -0.003030 0.001237 2 1 0 -0.004490 0.007777 1.022575 3 1 0 0.962596 0.007777 -0.345091 4 1 0 -0.488033 -0.829744 -0.345092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021414 0.000000 3 H 1.021414 1.675042 0.000000 4 H 1.021414 1.675042 1.675042 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V 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 0.098604 2 1 0 0.000000 0.967086 -0.230077 3 1 0 -0.837521 -0.483543 -0.230077 4 1 0 0.837521 -0.483543 -0.230077 --------------------------------------------------------------------- Rotational constants (GHZ): 300.3758046 300.3758046 178.7230691 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8274994508 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= 11 4 NBsUse= 15 1.00D-06 NBFU= 11 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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 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= 1712115. 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) = -56.2291228794 A.U. after 9 cycles Convg = 0.2347D-08 -V/T = 2.0084 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000076530 -0.000132553 0.000054115 2 1 -0.000153042 0.000265075 0.000703388 3 1 0.000612147 0.000265076 -0.000378752 4 1 -0.000535636 -0.000397597 -0.000378752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703388 RMS 0.000386402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000707075 RMS 0.000517512 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= 9.71D-01 RLast= 7.91D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48301 R2 0.00613 0.48301 R3 0.00613 0.00613 0.48301 A1 -0.01159 -0.01159 -0.01159 0.15860 A2 0.00586 0.00586 0.00586 -0.00106 0.16129 A3 0.00586 0.00586 0.00586 -0.00106 0.00129 A4 0.00811 0.00811 0.00811 0.00310 -0.00017 A3 A4 A3 0.16129 A4 -0.00017 0.15616 Eigenvalues --- 0.15248 0.16000 0.16249 0.47688 0.47688 Eigenvalues --- 0.497631000.00000 RFO step: Lambda=-1.19703366D-06. Quartic linear search produced a step of 0.04437. Iteration 1 RMS(Cart)= 0.00175332 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93019 0.00071 0.00180 -0.00024 0.00142 1.93161 R2 1.93019 0.00071 0.00180 -0.00024 0.00142 1.93161 R3 1.93019 0.00071 0.00180 -0.00024 0.00142 1.93161 A1 1.92269 0.00004 0.00053 0.00025 0.00140 1.92409 A2 1.92269 0.00030 0.00053 0.00124 0.00140 1.92409 A3 1.92269 0.00030 0.00053 0.00124 0.00140 1.92409 A4 4.15854 -0.00044 -0.00134 -0.00196 -0.00360 4.15494 Item Value Threshold Converged? Maximum Force 0.000707 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.001932 0.001800 NO RMS Displacement 0.001625 0.001200 NO Predicted change in Energy=-2.647384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002162 -0.003744 0.001529 2 1 0 -0.004816 0.008341 1.023597 3 1 0 0.963451 0.008341 -0.345739 4 1 0 -0.488949 -0.830203 -0.345739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.022164 0.000000 3 H 1.022164 1.677088 0.000000 4 H 1.022164 1.677088 1.677088 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V 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 0.098260 2 1 0 0.000000 0.968267 -0.229273 3 1 0 -0.838544 -0.484134 -0.229273 4 1 0 0.838544 -0.484134 -0.229273 --------------------------------------------------------------------- Rotational constants (GHZ): 300.0935864 300.0935864 178.2873172 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8183615705 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= 11 4 NBsUse= 15 1.00D-06 NBFU= 11 4 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (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= 1712115. SCF Done: E(RB+HF-LYP) = -56.2291262353 A.U. after 6 cycles Convg = 0.4247D-08 -V/T = 2.0085 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000231590 -0.000401125 0.000163759 2 1 -0.000081451 0.000141077 -0.000030519 3 1 -0.000055924 0.000141077 -0.000066620 4 1 -0.000094214 0.000118970 -0.000066620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401125 RMS 0.000164255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000242776 RMS 0.000128365 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= 1.27D+00 RLast= 4.98D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53184 R2 0.05495 0.53184 R3 0.05495 0.05495 0.53184 A1 -0.02786 -0.02786 -0.02786 0.15446 A2 -0.00078 -0.00078 -0.00078 -0.00738 0.15458 A3 -0.00078 -0.00078 -0.00078 -0.00738 -0.00542 A4 0.03698 0.03698 0.03698 0.01647 0.01641 A3 A4 A3 0.15458 A4 0.01641 0.11795 Eigenvalues --- 0.08959 0.16000 0.16003 0.47688 0.47688 Eigenvalues --- 0.653701000.00000 RFO step: Lambda=-7.58789000D-07. Quartic linear search produced a step of 0.29306. Iteration 1 RMS(Cart)= 0.00093823 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93161 -0.00003 0.00042 -0.00027 0.00003 1.93164 R2 1.93161 -0.00003 0.00042 -0.00027 0.00003 1.93164 R3 1.93161 -0.00003 0.00042 -0.00027 0.00003 1.93164 A1 1.92409 0.00002 0.00041 0.00022 0.00113 1.92521 A2 1.92409 0.00016 0.00041 0.00102 0.00113 1.92521 A3 1.92409 0.00016 0.00041 0.00102 0.00113 1.92521 A4 4.15494 -0.00024 -0.00105 -0.00163 -0.00292 4.15203 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.001312 0.001800 YES RMS Displacement 0.000847 0.001200 YES Predicted change in Energy=-4.998866D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0222 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0222 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0222 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.242 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.242 -DE/DX = 0.0002 ! ! A3 A(3,1,4) 110.242 -DE/DX = 0.0002 ! ! A4 L(2,1,3,4,-2) 238.0608 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002162 -0.003744 0.001529 2 1 0 -0.004816 0.008341 1.023597 3 1 0 0.963451 0.008341 -0.345739 4 1 0 -0.488949 -0.830203 -0.345739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.022164 0.000000 3 H 1.022164 1.677088 0.000000 4 H 1.022164 1.677088 1.677088 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V 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 0.098260 2 1 0 0.000000 0.968267 -0.229273 3 1 0 -0.838544 -0.484134 -0.229273 4 1 0 0.838544 -0.484134 -0.229273 --------------------------------------------------------------------- Rotational constants (GHZ): 300.0935864 300.0935864 178.2873172 ********************************************************************** 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) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.20053 -0.82907 -0.44656 -0.44656 -0.20904 Alpha virt. eigenvalues -- 0.11143 0.20392 0.20392 0.92762 0.92762 Alpha virt. eigenvalues -- 1.00131 1.11428 1.25339 1.25339 2.26619 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.791123 0.326268 0.326268 0.326268 2 H 0.326268 0.491711 -0.037311 -0.037311 3 H 0.326268 -0.037311 0.491711 -0.037311 4 H 0.326268 -0.037311 -0.037311 0.491711 Mulliken atomic charges: 1 1 N -0.769928 2 H 0.256643 3 H 0.256643 4 H 0.256643 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): = 25.9485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8678 Tot= 1.8678 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8545 YY= -5.8545 ZZ= -8.6009 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9155 YY= 0.9155 ZZ= -1.8310 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8108 ZZZ= -1.3268 XYY= 0.0000 XXY= -0.8108 XXZ= -0.7217 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7217 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0066 YYYY= -9.0066 ZZZZ= -7.9496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2601 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0022 XXZZ= -2.9346 YYZZ= -2.9346 XXYZ= 0.2601 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.181836157045D+01 E-N=-1.549216212369D+02 KE= 5.575564938121D+01 Symmetry A' KE= 5.320836266557D+01 Symmetry A" KE= 2.547286715645D+00 Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,3,A2,2,D1,0 Variables: B1=1.02216384 B2=1.02216384 B3=1.02216384 A1=110.24200366 A2=110.24200366 D1=-121.93923239 1|1|UNPC-UNK|FOpt|RB3LYP|3-21G|H3N1|PCUSER|10-Feb-2009|0||# opt b3lyp/ 3-21g geom=connectivity||NH3 optimisation||0,1|N,0.0021616301,-0.00374 40812,0.0015285212|H,-0.0048159303,0.0083411015,1.0235970996|H,0.96345 13792,0.0083413381,-0.3457392113|H,-0.4889490923,-0.8302028679,-0.3457 39458||Version=IA32W-G03RevE.01|State=1-A1|HF=-56.2291262|RMSD=4.247e- 009|RMSF=1.643e-004|Thermal=0.|Dipole=0.3464065,-0.5999934,0.2449463|P G=C03V [C3(N1),3SGV(H1)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 10 17:04:07 2009.