Entering Link 1 = C:\G03W\l1.exe PID= 3596. 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 08-Feb-2011 ****************************************** %chk=NH3_opt.chk %mem=6MW %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; ------------------- Title Card Required ------------------- 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: 6-31G (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, 34 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= 1.61D-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) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (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= 1712557. 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) = -56.5298160270 A.U. after 10 cycles Convg = 0.1202D-08 -V/T = 2.0043 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 -- -14.29276 -0.85584 -0.46518 -0.46518 -0.23233 Alpha virt. eigenvalues -- 0.08107 0.17347 0.17347 0.71771 0.71771 Alpha virt. eigenvalues -- 0.72634 0.93874 0.94915 0.94915 1.24303 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.819516 0.333869 0.333869 0.333869 2 H 0.333869 0.468975 -0.038276 -0.038276 3 H 0.333869 -0.038276 0.468975 -0.038276 4 H 0.333869 -0.038276 -0.038276 0.468975 Mulliken atomic charges: 1 1 N -0.821124 2 H 0.273708 3 H 0.273708 4 H 0.273708 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): = 25.9502 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0594 Tot= 2.0594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9901 YY= -5.9901 ZZ= -8.9943 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0014 YY= 1.0014 ZZ= -2.0028 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7556 ZZZ= -1.7755 XYY= 0.0000 XXY= -0.7556 XXZ= -0.8300 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8300 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.2871 YYYY= -9.2871 ZZZZ= -9.5279 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2483 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0957 XXZZ= -3.2174 YYZZ= -3.2174 XXYZ= 0.2483 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488209890D+01 E-N=-1.562092630034D+02 KE= 5.628987787655D+01 Symmetry A' KE= 5.363809228217D+01 Symmetry A" KE= 2.651785594381D+00 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000610630 -0.001057642 0.000431781 2 1 -0.002903231 0.005028537 0.015127795 3 1 0.013294880 0.005028541 -0.007779786 4 1 -0.011002279 -0.008999436 -0.007779790 ------------------------------------------------------------------- Cartesian Forces: Max 0.015127795 RMS 0.008110555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015127795 RMS 0.010859305 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=-2.28879755D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03360041 RMS(Int)= 0.00096882 Iteration 2 RMS(Cart)= 0.00040580 RMS(Int)= 0.00084663 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00084663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01513 0.00000 0.03157 0.02695 1.91668 R2 1.88973 0.01513 0.00000 0.03157 0.02695 1.91668 R3 1.88973 0.01513 0.00000 0.03157 0.02695 1.91668 A1 1.91063 0.00084 0.00000 0.00520 0.02365 1.93429 A2 1.91063 0.00591 0.00000 0.03641 0.02365 1.93429 A3 1.91063 0.00591 0.00000 0.03641 0.02365 1.93429 A4 4.18879 -0.00827 0.00000 -0.05096 -0.06078 4.12801 Item Value Threshold Converged? Maximum Force 0.015128 0.000450 NO RMS Force 0.010859 0.000300 NO Maximum Displacement 0.035441 0.001800 NO RMS Displacement 0.028841 0.001200 NO Predicted change in Energy=-1.075872D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.006774 -0.011733 0.004790 2 1 0 -0.005544 0.009602 1.018754 3 1 0 0.958643 0.009603 -0.344811 4 1 0 -0.487637 -0.825408 -0.344812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014264 0.000000 3 H 1.014264 1.670020 0.000000 4 H 1.014264 1.670020 1.670020 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 0.094428 2 1 0 0.000000 0.964187 -0.220333 3 1 0 -0.835010 -0.482093 -0.220333 4 1 0 0.835010 -0.482093 -0.220333 --------------------------------------------------------------------- Rotational constants (GHZ): 305.9650591 305.9650591 179.7994996 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9070475715 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= 1.61D-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 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= 1712557. 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) = -56.5310449311 A.U. after 9 cycles Convg = 0.1609D-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 0.004130253 -0.007153805 0.002920530 2 1 -0.001580774 0.002737979 0.000180617 3 1 -0.000356637 0.002737980 -0.001550573 4 1 -0.002192842 0.001677846 -0.001550573 ------------------------------------------------------------------- Cartesian Forces: Max 0.007153805 RMS 0.002983977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004726305 RMS 0.002425278 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= 1.14D+00 RLast= 8.69D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53112 R2 0.05424 0.53112 R3 0.05424 0.05424 0.53112 A1 -0.02069 -0.02069 -0.02069 0.15263 A2 0.00159 0.00159 0.00159 -0.00659 0.15770 A3 0.00159 0.00159 0.00159 -0.00659 -0.00230 A4 0.03217 0.03217 0.03217 0.01821 0.01290 A3 A4 A3 0.15770 A4 0.01290 0.11822 Eigenvalues --- 0.09580 0.16000 0.16207 0.47688 0.47688 Eigenvalues --- 0.647761000.00000 RFO step: Lambda=-2.73761480D-04. Quartic linear search produced a step of 0.31512. Iteration 1 RMS(Cart)= 0.01715836 RMS(Int)= 0.00081945 Iteration 2 RMS(Cart)= 0.00029736 RMS(Int)= 0.00075651 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00075651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91668 0.00026 0.00849 -0.00498 0.00171 1.91839 R2 1.91668 0.00026 0.00849 -0.00498 0.00171 1.91839 R3 1.91668 0.00026 0.00849 -0.00498 0.00171 1.91839 A1 1.93429 0.00033 0.00745 0.00583 0.01991 1.95420 A2 1.93429 0.00304 0.00745 0.01790 0.01991 1.95420 A3 1.93429 0.00304 0.00745 0.01790 0.01991 1.95420 A4 4.12801 -0.00473 -0.01915 -0.03282 -0.05617 4.07184 Item Value Threshold Converged? Maximum Force 0.004726 0.000450 NO RMS Force 0.002425 0.000300 NO Maximum Displacement 0.024116 0.001800 NO RMS Displacement 0.015732 0.001200 NO Predicted change in Energy=-1.788350D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.014142 -0.024495 0.010000 2 1 0 -0.009139 0.015829 1.024101 3 1 0 0.962485 0.015829 -0.349983 4 1 0 -0.494950 -0.825622 -0.349983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015169 0.000000 3 H 1.015169 1.682902 0.000000 4 H 1.015169 1.682902 1.682902 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 0.088241 2 1 0 0.000000 0.971624 -0.205895 3 1 0 -0.841451 -0.485812 -0.205895 4 1 0 0.841451 -0.485812 -0.205895 --------------------------------------------------------------------- Rotational constants (GHZ): 307.7286215 307.7286215 177.0575999 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8900009190 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) (A1) (E) (E) (A1) (E) (E) (A1) 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 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= 1712557. 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) = -56.5313621883 A.U. after 9 cycles Convg = 0.8886D-08 -V/T = 2.0059 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003694073 -0.006398320 0.002612104 2 1 -0.000981635 0.001700241 -0.002283346 3 1 -0.002479971 0.001700241 -0.000164379 4 1 -0.000232467 0.002997838 -0.000164379 ------------------------------------------------------------------- Cartesian Forces: Max 0.006398320 RMS 0.002717414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003180820 RMS 0.002120216 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= 1.77D+00 RLast= 6.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.61883 R2 0.14194 0.61883 R3 0.14194 0.14194 0.61883 A1 -0.01848 -0.01848 -0.01848 0.14699 A2 0.03097 0.03097 0.03097 -0.01410 0.15566 A3 0.03097 0.03097 0.03097 -0.01410 -0.00434 A4 -0.00069 -0.00069 -0.00069 0.03711 0.03041 A3 A4 A3 0.15566 A4 0.03041 0.06217 Eigenvalues --- 0.02943 0.16000 0.16155 0.47688 0.47688 Eigenvalues --- 0.911211000.00000 RFO step: Lambda=-1.92650733D-04. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03525906 RMS(Int)= 0.00432247 Iteration 2 RMS(Cart)= 0.00176445 RMS(Int)= 0.00392993 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00392993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91839 -0.00219 0.00342 -0.00838 -0.00572 1.91267 R2 1.91839 -0.00219 0.00342 -0.00838 -0.00572 1.91267 R3 1.91839 -0.00219 0.00342 -0.00838 -0.00572 1.91267 A1 1.95420 0.00014 0.03982 0.00634 0.04291 1.99711 A2 1.95420 0.00186 0.03982 0.00974 0.04291 1.99711 A3 1.95420 0.00186 0.03982 0.00974 0.04291 1.99711 A4 4.07184 -0.00318 -0.11234 -0.02419 -0.14197 3.92987 Item Value Threshold Converged? Maximum Force 0.003181 0.000450 NO RMS Force 0.002120 0.000300 NO Maximum Displacement 0.059225 0.001800 NO RMS Displacement 0.034369 0.001200 NO Predicted change in Energy=-2.524672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.032236 -0.055835 0.022795 2 1 0 -0.016951 0.029360 1.030147 3 1 0 0.965581 0.029360 -0.359364 4 1 0 -0.508217 -0.821538 -0.359364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.012144 0.000000 3 H 1.012144 1.701795 0.000000 4 H 1.012144 1.701795 1.701795 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 0.072911 2 1 0 0.000000 0.982532 -0.170125 3 1 0 -0.850898 -0.491266 -0.170125 4 1 0 0.850898 -0.491266 -0.170125 --------------------------------------------------------------------- Rotational constants (GHZ): 314.6312554 314.6312554 173.1479370 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9122444500 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) (A1) (E) (E) (A1) (E) (E) (A1) 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 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= 1712557. 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) = -56.5317714021 A.U. after 10 cycles Convg = 0.1233D-08 -V/T = 2.0060 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001780980 -0.003084747 0.001259343 2 1 -0.000109851 0.000190269 -0.003156613 3 1 -0.003012701 0.000190268 0.000948635 4 1 0.001341572 0.002704210 0.000948635 ------------------------------------------------------------------- Cartesian Forces: Max 0.003156613 RMS 0.001921608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003120314 RMS 0.002077805 Search for a local minimum. Step number 4 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 4 Trust test= 1.62D+00 RLast= 1.61D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.57752 R2 0.10064 0.57752 R3 0.10064 0.10064 0.57752 A1 -0.00893 -0.00893 -0.00893 0.14663 A2 0.03710 0.03710 0.03710 -0.01244 0.15983 A3 0.03710 0.03710 0.03710 -0.01244 -0.00017 A4 -0.01818 -0.01818 -0.01818 0.03689 0.02963 A3 A4 A3 0.15983 A4 0.02963 0.04771 Eigenvalues --- 0.01716 0.16000 0.16190 0.47688 0.47688 Eigenvalues --- 0.791261000.00000 RFO step: Lambda=-6.10150797D-05. Quartic linear search produced a step of 0.86363. Iteration 1 RMS(Cart)= 0.02886775 RMS(Int)= 0.00493731 Iteration 2 RMS(Cart)= 0.00142199 RMS(Int)= 0.00472457 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00472457 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00472457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91267 -0.00312 -0.00494 -0.00528 -0.01036 1.90232 R2 1.91267 -0.00312 -0.00494 -0.00528 -0.01036 1.90232 R3 1.91267 -0.00312 -0.00494 -0.00528 -0.01036 1.90232 A1 1.99711 0.00000 0.03706 0.00167 0.03156 2.02866 A2 1.99711 0.00039 0.03706 0.00104 0.03156 2.02866 A3 1.99711 0.00039 0.03706 0.00104 0.03156 2.02866 A4 3.92987 -0.00084 -0.12261 -0.00487 -0.13193 3.79794 Item Value Threshold Converged? Maximum Force 0.003120 0.000450 NO RMS Force 0.002078 0.000300 NO Maximum Displacement 0.052258 0.001800 NO RMS Displacement 0.028473 0.001200 NO Predicted change in Energy=-2.381254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048202 -0.083489 0.034084 2 1 0 -0.023016 0.039864 1.030620 3 1 0 0.964006 0.039865 -0.365239 4 1 0 -0.516526 -0.814921 -0.365239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.006663 0.000000 3 H 1.006663 1.709571 0.000000 4 H 1.006663 1.709571 1.709571 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 0.059367 2 1 0 0.000000 0.987021 -0.138522 3 1 0 -0.854785 -0.493511 -0.138522 4 1 0 0.854785 -0.493511 -0.138522 --------------------------------------------------------------------- Rotational constants (GHZ): 321.8716455 321.8716455 171.5764892 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9677783902 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) (A1) (E) (E) (A1) (E) (E) (A1) 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 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= 1712557. 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) = -56.5318841320 A.U. after 10 cycles Convg = 0.9494D-09 -V/T = 2.0058 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000130994 -0.000226888 0.000092627 2 1 0.000085031 -0.000147277 -0.000758886 3 1 -0.000687141 -0.000147277 0.000333129 4 1 0.000471116 0.000521443 0.000333130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000758886 RMS 0.000397041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000775313 RMS 0.000509315 Search for a local minimum. Step number 5 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 4 5 Trust test= 4.73D+00 RLast= 1.44D-01 DXMaxT set to 4.32D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52218 R2 0.04529 0.52218 R3 0.04529 0.04529 0.52218 A1 -0.00816 -0.00816 -0.00816 0.14611 A2 0.02262 0.02262 0.02262 -0.01045 0.16135 A3 0.02262 0.02262 0.02262 -0.01045 0.00135 A4 -0.02146 -0.02146 -0.02146 0.03188 0.02789 A3 A4 A3 0.16135 A4 0.02789 0.03318 Eigenvalues --- 0.00966 0.16000 0.16323 0.47688 0.47688 Eigenvalues --- 0.621211000.00000 RFO step: Lambda=-2.45006947D-06. Quartic linear search produced a step of 0.04992. Iteration 1 RMS(Cart)= 0.00085142 RMS(Int)= 0.00011057 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00011057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90232 -0.00078 -0.00052 -0.00084 -0.00142 1.90090 R2 1.90232 -0.00078 -0.00052 -0.00084 -0.00142 1.90090 R3 1.90232 -0.00078 -0.00052 -0.00084 -0.00142 1.90090 A1 2.02866 0.00000 0.00158 -0.00139 0.00030 2.02896 A2 2.02866 -0.00004 0.00158 -0.00097 0.00030 2.02896 A3 2.02866 -0.00004 0.00158 -0.00097 0.00030 2.02896 A4 3.79794 0.00010 -0.00659 0.00534 -0.00143 3.79651 Item Value Threshold Converged? Maximum Force 0.000775 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000880 0.001200 YES Predicted change in Energy=-1.449419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048419 -0.083865 0.034238 2 1 0 -0.022979 0.039801 1.029964 3 1 0 0.963400 0.039801 -0.364986 4 1 0 -0.516168 -0.814429 -0.364986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005914 0.000000 3 H 1.005914 1.708458 0.000000 4 H 1.005914 1.708458 1.708458 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 0.059184 2 1 0 0.000000 0.986379 -0.138095 3 1 0 -0.854229 -0.493189 -0.138095 4 1 0 0.854229 -0.493189 -0.138095 --------------------------------------------------------------------- Rotational constants (GHZ): 322.3881616 322.3881616 171.8000162 Standard basis: 6-31G (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, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9766091953 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) (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 integrals in memory in canonical form, NReq= 1712557. SCF Done: E(RB+HF-LYP) = -56.5318859046 A.U. after 6 cycles Convg = 0.2236D-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 -0.000009280 0.000016073 -0.000006562 2 1 0.000022950 -0.000039750 -0.000110138 3 1 -0.000096190 -0.000039750 0.000058350 4 1 0.000082520 0.000063427 0.000058350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110138 RMS 0.000059930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115539 RMS 0.000078397 Search for a local minimum. Step number 6 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 4 5 6 Trust test= 1.22D+00 RLast= 2.89D-03 DXMaxT set to 4.32D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47934 R2 0.00245 0.47934 R3 0.00245 0.00245 0.47934 A1 -0.00233 -0.00233 -0.00233 0.14289 A2 0.00416 0.00416 0.00416 -0.01476 0.15079 A3 0.00416 0.00416 0.00416 -0.01476 -0.00921 A4 -0.01705 -0.01705 -0.01705 0.03017 0.02729 A3 A4 A3 0.15079 A4 0.02729 0.03297 Eigenvalues --- 0.01002 0.16000 0.16281 0.47688 0.47688 Eigenvalues --- 0.486361000.00000 RFO step: Lambda=-1.81594556D-07. Quartic linear search produced a step of 0.15071. Iteration 1 RMS(Cart)= 0.00082784 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90090 -0.00012 -0.00021 0.00012 -0.00010 1.90080 R2 1.90090 -0.00012 -0.00021 0.00012 -0.00010 1.90080 R3 1.90090 -0.00012 -0.00021 0.00012 -0.00010 1.90080 A1 2.02896 0.00000 0.00005 -0.00084 -0.00079 2.02817 A2 2.02896 -0.00002 0.00005 -0.00084 -0.00079 2.02817 A3 2.02896 -0.00002 0.00005 -0.00084 -0.00079 2.02817 A4 3.79651 0.00005 -0.00022 0.00396 0.00375 3.80026 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.001393 0.001800 YES RMS Displacement 0.000828 0.001200 YES Predicted change in Energy=-1.209686D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0059 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0059 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0059 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 116.2511 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.2511 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2511 -DE/DX = 0.0 ! ! A4 L(2,1,3,4,-2) 217.524 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.048419 -0.083865 0.034238 2 1 0 -0.022979 0.039801 1.029964 3 1 0 0.963400 0.039801 -0.364986 4 1 0 -0.516168 -0.814429 -0.364986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005914 0.000000 3 H 1.005914 1.708458 0.000000 4 H 1.005914 1.708458 1.708458 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 0.059184 2 1 0 0.000000 0.986379 -0.138095 3 1 0 -0.854229 -0.493189 -0.138095 4 1 0 0.854229 -0.493189 -0.138095 --------------------------------------------------------------------- Rotational constants (GHZ): 322.3881616 322.3881616 171.8000162 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.28472 -0.83177 -0.46690 -0.46690 -0.21958 Alpha virt. eigenvalues -- 0.08521 0.17601 0.17601 0.72276 0.74529 Alpha virt. eigenvalues -- 0.74529 0.86503 0.95565 0.95565 1.20485 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.841553 0.341319 0.341319 0.341319 2 H 0.341319 0.432157 -0.030990 -0.030990 3 H 0.341319 -0.030990 0.432157 -0.030990 4 H 0.341319 -0.030990 -0.030990 0.432157 Mulliken atomic charges: 1 1 N -0.865510 2 H 0.288503 3 H 0.288503 4 H 0.288503 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): = 25.9826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.3238 Tot= 1.3238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6642 YY= -5.6642 ZZ= -9.2068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1809 YY= 1.1809 ZZ= -2.3617 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0068 ZZZ= -1.1170 XYY= 0.0000 XXY= -1.0068 XXZ= -0.5748 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.5748 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.0289 YYYY= -9.0289 ZZZZ= -9.0442 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1859 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.0096 XXZZ= -3.2631 YYZZ= -3.2631 XXYZ= 0.1859 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.197660919526D+01 E-N=-1.560078037633D+02 KE= 5.621167642368D+01 Symmetry A' KE= 5.358387117629D+01 Symmetry A" KE= 2.627805247391D+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=1.0059137 B2=1.0059137 B3=1.0059137 A1=116.25110661 A2=116.25110661 D1=-142.47597868 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G|H3N1|PCUSER|08-Feb-2011|0||# opt b3lyp/ 6-31g geom=connectivity||Title Card Required||0,1|N,0.0484194611,-0.08 38649658,0.034237744|H,-0.0229791038,0.0398006237,1.0299643291|H,0.963 4000704,0.0398008648,-0.364986018|H,-0.5161681889,-0.8144286784,-0.364 9862693||Version=IA32W-G03RevE.01|State=1-A1|HF=-56.5318859|RMSD=2.236 e-009|RMSF=5.993e-005|Thermal=0.|Dipole=0.2455223,-0.425257,0.1736105| PG=C03V [C3(N1),3SGV(H1)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 08 15:11:22 2011.