Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1712. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 19-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1/1,7; 99/9=1/99; --------- NH3_opt_2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -2.57424 2.81818 0. H -2.14092 1.59253 0. H -2.1409 3.431 1.06145 H -2.1409 3.431 -1.06145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.574243 2.818184 0.000000 2 1 0 -2.140924 1.592527 0.000000 3 1 0 -2.140902 3.431004 1.061446 4 1 0 -2.140902 3.431004 -1.061446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122892 0.000000 Stoichiometry H3N Framework group C3[C3(N),X(H3)] Deg. of freedom 2 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5869987 184.5869987 111.2696314 Standard basis: 6-31G(d,p) (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636177 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 3.75D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=992512. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4439718669 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.37340 -0.75487 -0.38983 -0.38983 -0.24442 Alpha virt. eigenvalues -- -0.01286 0.07282 0.07282 0.66974 0.73400 Alpha virt. eigenvalues -- 0.73553 0.73553 0.78745 0.78745 1.03815 Alpha virt. eigenvalues -- 1.50150 1.50150 1.71000 1.80099 1.80099 Alpha virt. eigenvalues -- 1.99855 2.17066 2.17066 2.35923 2.46294 Alpha virt. eigenvalues -- 2.46294 2.72578 3.13013 3.13013 3.69004 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.850794 0.250760 0.250760 0.250760 2 H 0.250760 0.577813 -0.014799 -0.014799 3 H 0.250760 -0.014799 0.577813 -0.014799 4 H 0.250760 -0.014799 -0.014799 0.577813 Mulliken charges: 1 1 N -0.603074 2 H 0.201025 3 H 0.201025 4 H 0.201025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0801 YY= -6.0801 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1363 YY= 1.1363 ZZ= -2.2726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000 XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3995 YYYY= -14.3995 ZZZZ= -11.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7998 XXZZ= -4.6054 YYZZ= -4.6054 XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063617700D+00 E-N=-1.498729310619D+02 KE= 5.521577206864D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3_opt_2 Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.28388 2 N 1 S Val( 2S) 1.72474 -0.67311 3 N 1 S Ryd( 3S) 0.00122 1.07696 4 N 1 S Ryd( 4S) 0.00000 3.56395 5 N 1 px Val( 2p) 1.31331 -0.20292 6 N 1 px Ryd( 3p) 0.00012 0.82214 7 N 1 py Val( 2p) 1.31331 -0.20292 8 N 1 py Ryd( 3p) 0.00012 0.82214 9 N 1 pz Val( 2p) 1.72087 -0.21258 10 N 1 pz Ryd( 3p) 0.00043 0.72200 11 N 1 dxy Ryd( 3d) 0.00038 2.12174 12 N 1 dxz Ryd( 3d) 0.00120 1.97304 13 N 1 dyz Ryd( 3d) 0.00120 1.97304 14 N 1 dx2y2 Ryd( 3d) 0.00038 2.12174 15 N 1 dz2 Ryd( 3d) 0.00105 1.91766 16 H 2 S Val( 1S) 0.63859 -0.06565 17 H 2 S Ryd( 2S) 0.00087 0.70543 18 H 2 px Ryd( 2p) 0.00010 2.14200 19 H 2 py Ryd( 2p) 0.00063 2.55986 20 H 2 pz Ryd( 2p) 0.00040 2.17346 21 H 3 S Val( 1S) 0.63859 -0.06565 22 H 3 S Ryd( 2S) 0.00087 0.70543 23 H 3 px Ryd( 2p) 0.00050 2.45540 24 H 3 py Ryd( 2p) 0.00023 2.24647 25 H 3 pz Ryd( 2p) 0.00040 2.17346 26 H 4 S Val( 1S) 0.63859 -0.06565 27 H 4 S Ryd( 2S) 0.00087 0.70543 28 H 4 px Ryd( 2p) 0.00050 2.45540 29 H 4 py Ryd( 2p) 0.00023 2.24647 30 H 4 pz Ryd( 2p) 0.00040 2.17346 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.07823 1.99989 6.07222 0.00612 8.07823 H 2 0.35941 0.00000 0.63859 0.00200 0.64059 H 3 0.35941 0.00000 0.63859 0.00200 0.64059 H 4 0.35941 0.00000 0.63859 0.00200 0.64059 ======================================================================= * Total * 0.00000 1.99989 7.98800 0.01212 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9943% of 2) Valence 7.98800 ( 99.8499% of 8) Natural Minimal Basis 9.98788 ( 99.8788% of 10) Natural Rydberg Basis 0.01212 ( 0.1212% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.72)2p( 4.35) H 2 1S( 0.64) H 3 1S( 0.64) H 4 1S( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.98851 0.01149 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.98862 ( 99.858% of 8) ================== ============================ Total Lewis 9.98851 ( 99.885% of 10) ----------------------------------------------------- Valence non-Lewis 0.00732 ( 0.073% of 10) Rydberg non-Lewis 0.00417 ( 0.042% of 10) ================== ============================ Total non-Lewis 0.01149 ( 0.115% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99734) BD ( 1) N 1 - H 2 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.0000 0.0000 0.8160 0.0079 -0.4088 0.0085 0.0000 0.0000 -0.0247 -0.0139 0.0004 ( 31.92%) 0.5650* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0000 -0.0300 0.0044 2. (1.99734) BD ( 1) N 1 - H 3 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.7066 0.0068 0.4080 0.0039 0.4088 -0.0085 -0.0121 -0.0214 -0.0123 -0.0070 -0.0004 ( 31.92%) 0.5650* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 -0.0260 -0.0150 -0.0044 3. (1.99734) BD ( 1) N 1 - H 4 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.7066 0.0068 -0.4080 -0.0039 -0.4088 0.0085 -0.0121 -0.0214 0.0123 0.0070 0.0004 ( 31.92%) 0.5650* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 -0.0260 0.0150 0.0044 4. (1.99989) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99660) LP ( 1) N 1 s( 50.21%)p 0.99( 49.74%)d 0.00( 0.05%) 0.0001 0.7084 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.7052 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0229 6. (0.00000) RY*( 1) N 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00001) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.11( 0.03%)d99.99( 99.95%) 16. (0.00116) RY*( 1) H 2 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.0000 -0.1264 0.5110 17. (0.00012) RY*( 2) H 2 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.0000 0.3552 -0.7768 18. (0.00010) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.76%)p99.99( 99.24%) 20. (0.00116) RY*( 1) H 3 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.1095 0.0632 0.5110 21. (0.00012) RY*( 2) H 3 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 -0.3076 -0.1776 -0.7768 22. (0.00010) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 24. (0.00116) RY*( 1) H 4 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 -0.1095 0.0632 0.5110 25. (0.00012) RY*( 2) H 4 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.3076 -0.1776 -0.7768 26. (0.00010) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.76%)p99.99( 99.24%) 28. (0.00244) BD*( 1) N 1 - H 2 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.0000 0.0000 -0.8160 -0.0079 0.4088 -0.0085 0.0000 0.0000 0.0247 0.0139 -0.0004 ( 68.08%) -0.8251* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0000 0.0300 -0.0044 29. (0.00244) BD*( 1) N 1 - H 3 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 -0.7066 -0.0068 -0.4080 -0.0039 -0.4088 0.0085 0.0121 0.0214 0.0123 0.0070 0.0004 ( 68.08%) -0.8251* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0260 0.0150 0.0044 30. (0.00244) BD*( 1) N 1 - H 4 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 -0.7066 -0.0068 0.4080 0.0039 0.4088 -0.0085 0.0121 0.0214 -0.0123 -0.0070 -0.0004 ( 68.08%) -0.8251* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0260 -0.0150 -0.0044 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 109.5 90.0 115.9 90.0 6.4 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 115.9 210.0 6.4 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 115.9 330.0 6.4 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 1. BD ( 1) N 1 - H 2 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.94 1.57 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.94 1.57 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.94 1.57 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99734 -0.47857 29(g),30(g) 2. BD ( 1) N 1 - H 3 1.99734 -0.47857 28(g),30(g) 3. BD ( 1) N 1 - H 4 1.99734 -0.47857 28(g),29(g) 4. CR ( 1) N 1 1.99989 -14.28365 5. LP ( 1) N 1 1.99660 -0.42670 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.07556 7. RY*( 2) N 1 0.00000 3.56395 8. RY*( 3) N 1 0.00000 0.82173 9. RY*( 4) N 1 0.00000 0.82173 10. RY*( 5) N 1 0.00001 0.72216 11. RY*( 6) N 1 0.00000 2.12000 12. RY*( 7) N 1 0.00000 1.97235 13. RY*( 8) N 1 0.00000 1.97213 14. RY*( 9) N 1 0.00000 2.12022 15. RY*( 10) N 1 0.00000 1.91840 16. RY*( 1) H 2 0.00116 1.14438 17. RY*( 2) H 2 0.00012 1.90515 18. RY*( 3) H 2 0.00010 2.14200 19. RY*( 4) H 2 0.00000 2.38496 20. RY*( 1) H 3 0.00116 1.14438 21. RY*( 2) H 3 0.00012 1.90515 22. RY*( 3) H 3 0.00010 2.14200 23. RY*( 4) H 3 0.00000 2.38496 24. RY*( 1) H 4 0.00116 1.14438 25. RY*( 2) H 4 0.00012 1.90515 26. RY*( 3) H 4 0.00010 2.14200 27. RY*( 4) H 4 0.00000 2.38496 28. BD*( 1) N 1 - H 2 0.00244 0.13089 29. BD*( 1) N 1 - H 3 0.00244 0.13089 30. BD*( 1) N 1 - H 4 0.00244 0.13089 ------------------------------- Total Lewis 9.98851 ( 99.8851%) Valence non-Lewis 0.00732 ( 0.0732%) Rydberg non-Lewis 0.00417 ( 0.0417%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.055465704 -0.000000668 0.000000000 2 1 -0.018487346 0.101463475 0.000000065 3 1 -0.018489179 -0.050731347 -0.087869788 4 1 -0.018489179 -0.050731460 0.087869723 ------------------------------------------------------------------- Cartesian Forces: Max 0.101463475 RMS 0.053995603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101823330 RMS 0.068634212 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.13802210D-01 EMin= 5.08230633D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.12662007 RMS(Int)= 0.00366032 Iteration 2 RMS(Cart)= 0.00245099 RMS(Int)= 0.00187686 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00187678 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187678 ClnCor: largest displacement from symmetrization is 2.42D-02 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.16780 -0.16415 2.29250 R2 2.45664 -0.10182 0.00000 -0.16780 -0.16415 2.29250 R3 2.45664 -0.10182 0.00000 -0.16780 -0.16415 2.29250 A1 1.91063 -0.00310 0.00000 -0.02536 -0.04202 1.86862 A2 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86862 A3 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86862 D1 -2.09440 0.03035 0.00000 0.09107 0.09532 -1.99907 Item Value Threshold Converged? Maximum Force 0.101823 0.000450 NO RMS Force 0.068634 0.000300 NO Maximum Displacement 0.187375 0.001800 NO RMS Displacement 0.123364 0.001200 NO Predicted change in Energy=-4.703503D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.587249 2.818184 0.000000 2 1 0 -2.137079 1.691681 -0.006405 3 1 0 -2.137059 3.375880 0.978778 4 1 0 -2.137059 3.386974 -0.972373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213137 0.000000 3 H 1.213137 1.951182 0.000000 4 H 1.213137 1.951182 1.951182 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Omega: Change in point group or standard orientation. Old FWG=C03 [C3(N1),X(H3)] New FWG=C03V [C3(N1),3SGV(H1)] 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 0.135055 2 1 0 0.000000 1.126515 -0.315129 3 1 0 -0.975591 -0.563258 -0.315129 4 1 0 0.975591 -0.563258 -0.315129 --------------------------------------------------------------------- Rotational constants (GHZ): 208.6278083 208.6278083 131.7154184 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9739417591 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4956961942 A.U. after 10 cycles NFock= 10 Conv=0.49D-09 -V/T= 2.0199 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.067026403 -0.000000808 0.000000000 2 1 -0.022341078 0.087655011 0.000498388 3 1 -0.022342657 -0.043395485 -0.076160427 4 1 -0.022342668 -0.044258718 0.075662039 ------------------------------------------------------------------- Cartesian Forces: Max 0.087655011 RMS 0.049194222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089688173 RMS 0.059771558 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2571D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14691 R2 -0.03909 0.14691 R3 -0.03909 -0.03909 0.14691 A1 -0.01310 -0.01310 -0.01310 0.15716 A2 -0.00367 -0.00367 -0.00367 -0.00293 0.16153 A3 -0.00367 -0.00367 -0.00367 -0.00293 0.00153 D1 -0.01796 -0.01796 -0.01796 0.00027 -0.00860 A3 D1 A3 0.16153 D1 -0.00860 0.01960 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16957481 RMS(Int)= 0.09028778 Iteration 2 RMS(Cart)= 0.07883397 RMS(Int)= 0.00879945 Iteration 3 RMS(Cart)= 0.00071811 RMS(Int)= 0.00876587 Iteration 4 RMS(Cart)= 0.00001484 RMS(Int)= 0.00876586 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00876586 ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29250 -0.08969 -0.32829 0.00000 -0.33004 1.96246 R2 2.29250 -0.08969 -0.32829 0.00000 -0.33004 1.96246 R3 2.29250 -0.08969 -0.32829 0.00000 -0.33004 1.96246 A1 1.86862 -0.00322 -0.08403 0.00000 -0.09324 1.77538 A2 1.86862 -0.01594 -0.08403 0.00000 -0.09324 1.77538 A3 1.86862 -0.01594 -0.08403 0.00000 -0.09324 1.77538 D1 -1.99907 0.01892 0.19065 0.00000 0.17047 -1.82860 Item Value Threshold Converged? Maximum Force 0.089688 0.000450 NO RMS Force 0.059772 0.000300 NO Maximum Displacement 0.371214 0.001800 NO RMS Displacement 0.243130 0.001200 NO Predicted change in Energy=-8.032189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.595848 2.818184 0.000000 2 1 0 -2.133886 1.888119 -0.005288 3 1 0 -2.133869 3.278628 0.808099 4 1 0 -2.133869 3.287788 -0.802811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.038488 0.000000 3 H 1.038488 1.610936 0.000000 4 H 1.038488 1.610936 1.610936 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.138592 2 1 0 0.000000 0.930074 -0.323381 3 1 0 -0.805468 -0.465037 -0.323381 4 1 0 0.805468 -0.465037 -0.323381 --------------------------------------------------------------------- Rotational constants (GHZ): 274.9021402 274.9021402 193.2304456 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.6863368509 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.85D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5564024217 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.026389895 -0.000000318 0.000000000 2 1 -0.008796526 0.008730710 0.000049641 3 1 -0.008796684 -0.004322206 -0.007585745 4 1 -0.008796685 -0.004408186 0.007536105 ------------------------------------------------------------------- Cartesian Forces: Max 0.026389895 RMS 0.009820245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011732490 RMS 0.008368924 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19895 R2 0.01295 0.19895 R3 0.01295 0.01295 0.19895 A1 -0.00955 -0.00955 -0.00955 0.15740 A2 0.00543 0.00543 0.00543 -0.00220 0.16131 A3 0.00543 0.00543 0.00543 -0.00220 0.00131 D1 -0.02126 -0.02126 -0.02126 -0.00023 -0.00472 A3 D1 A3 0.16131 D1 -0.00472 0.00882 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07368 0.15904 0.16000 0.18600 0.18600 Eigenvalues --- 0.23254 RFO step: Lambda=-2.10157793D-03 EMin= 7.36798342D-02 Quartic linear search produced a step of 0.06754. Iteration 1 RMS(Cart)= 0.03215609 RMS(Int)= 0.00280568 Iteration 2 RMS(Cart)= 0.00191326 RMS(Int)= 0.00196771 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00196771 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196771 ClnCor: largest displacement from symmetrization is 2.82D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96246 -0.01173 -0.02229 -0.02305 -0.04463 1.91783 R2 1.96246 -0.01173 -0.02229 -0.02305 -0.04463 1.91783 R3 1.96246 -0.01173 -0.02229 -0.02305 -0.04463 1.91783 A1 1.77538 0.00164 -0.00630 0.06641 0.05341 1.82879 A2 1.77538 0.00520 -0.00630 0.05885 0.05341 1.82879 A3 1.77538 0.00520 -0.00630 0.05885 0.05341 1.82879 D1 -1.82860 -0.00453 0.01151 -0.10184 -0.09181 -1.92041 Item Value Threshold Converged? Maximum Force 0.011732 0.000450 NO RMS Force 0.008369 0.000300 NO Maximum Displacement 0.073406 0.001800 NO RMS Displacement 0.032197 0.001200 NO Predicted change in Energy=-1.468273D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.557004 2.818183 0.000000 2 1 0 -2.146978 1.889843 -0.005278 3 1 0 -2.146961 3.277775 0.806601 4 1 0 -2.146961 3.286917 -0.801323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014872 0.000000 3 H 1.014872 1.607950 0.000000 4 H 1.014872 1.607950 1.607950 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.123011 2 1 0 0.000000 0.928351 -0.287026 3 1 0 -0.803975 -0.464175 -0.287026 4 1 0 0.803975 -0.464175 -0.287026 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6648591 293.6648591 193.9486501 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9371769897 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.79D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5576749557 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000485160 0.000000006 0.000000000 2 1 0.000161672 -0.003976198 -0.000022608 3 1 0.000161744 0.001968517 0.003454791 4 1 0.000161744 0.002007675 -0.003432183 ------------------------------------------------------------------- Cartesian Forces: Max 0.003976198 RMS 0.001994697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702610 RMS 0.002693313 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-03 DEPred=-1.47D-03 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5460D-01 Trust test= 8.67D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25802 R2 0.07202 0.25802 R3 0.07202 0.07202 0.25802 A1 0.01642 0.01642 0.01642 0.11930 A2 0.01462 0.01462 0.01462 -0.03444 0.13616 A3 0.01462 0.01462 0.01462 -0.03444 -0.02384 D1 -0.00075 -0.00075 -0.00075 -0.00760 -0.01354 A3 D1 A3 0.13616 D1 -0.01354 0.01052 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04973 0.15176 0.16000 0.18600 0.18600 Eigenvalues --- 0.40556 RFO step: Lambda=-2.01399433D-04 EMin= 4.97315044D-02 Quartic linear search produced a step of -0.04149. Iteration 1 RMS(Cart)= 0.01409045 RMS(Int)= 0.00020266 Iteration 2 RMS(Cart)= 0.00013418 RMS(Int)= 0.00012640 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012640 ClnCor: largest displacement from symmetrization is 2.69D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91783 0.00370 0.00185 0.00534 0.00712 1.92495 R2 1.91783 0.00370 0.00185 0.00534 0.00712 1.92495 R3 1.91783 0.00370 0.00185 0.00534 0.00712 1.92495 A1 1.82879 0.00044 -0.00222 0.01901 0.01686 1.84565 A2 1.82879 0.00176 -0.00222 0.01937 0.01686 1.84565 A3 1.82879 0.00176 -0.00222 0.01937 0.01686 1.84565 D1 -1.92041 -0.00181 0.00381 -0.03553 -0.03210 -1.95251 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.002693 0.000300 NO Maximum Displacement 0.017891 0.001800 NO RMS Displacement 0.013995 0.001200 NO Predicted change in Energy=-1.029397D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.547707 2.818183 0.000000 2 1 0 -2.150065 1.880375 -0.005332 3 1 0 -2.150048 3.282462 0.814827 4 1 0 -2.150048 3.291698 -0.809495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018642 0.000000 3 H 1.018642 1.624349 0.000000 4 H 1.018642 1.624349 1.624349 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119296 2 1 0 0.000000 0.937818 -0.278357 3 1 0 -0.812174 -0.468909 -0.278357 4 1 0 0.812174 -0.468909 -0.278357 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3514615 293.3514615 190.0524671 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8866859798 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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. SCF Done: E(RB3LYP) = -56.5577676396 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000521084 -0.000000006 0.000000000 2 1 -0.000173688 0.000542734 0.000003086 3 1 -0.000173698 -0.000268691 -0.000471562 4 1 -0.000173698 -0.000274036 0.000468476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000542734 RMS 0.000322198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000567483 RMS 0.000373847 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.27D-05 DEPred=-1.03D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 4.51D-02 DXNew= 8.4853D-01 1.3536D-01 Trust test= 9.00D-01 RLast= 4.51D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27304 R2 0.08704 0.27304 R3 0.08704 0.08704 0.27304 A1 0.00464 0.00464 0.00464 0.10878 A2 0.01465 0.01465 0.01465 -0.04735 0.12890 A3 0.01465 0.01465 0.01465 -0.04735 -0.03110 D1 -0.01596 -0.01596 -0.01596 -0.00378 -0.02036 A3 D1 A3 0.12890 D1 -0.02036 0.02456 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04679 0.15389 0.16000 0.18600 0.18600 Eigenvalues --- 0.45295 RFO step: Lambda=-8.63051909D-07 EMin= 4.67925592D-02 Quartic linear search produced a step of -0.07719. Iteration 1 RMS(Cart)= 0.00081595 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001529 ClnCor: largest displacement from symmetrization is 6.40D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92495 -0.00057 -0.00055 -0.00070 -0.00125 1.92370 R2 1.92495 -0.00057 -0.00055 -0.00070 -0.00125 1.92370 R3 1.92495 -0.00057 -0.00055 -0.00070 -0.00125 1.92370 A1 1.84565 -0.00001 -0.00130 0.00116 -0.00012 1.84553 A2 1.84565 -0.00006 -0.00130 0.00116 -0.00012 1.84553 A3 1.84565 -0.00006 -0.00130 0.00116 -0.00012 1.84553 D1 -1.95251 0.00007 0.00248 -0.00227 0.00024 -1.95227 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000374 0.000300 NO Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000815 0.001200 YES Predicted change in Energy=-1.080127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.547590 2.818183 0.000000 2 1 0 -2.150104 1.881029 -0.005328 3 1 0 -2.150087 3.282139 0.814259 4 1 0 -2.150087 3.291368 -0.808931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7201832 293.7201832 190.3177338 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944732333 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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. SCF Done: E(RB3LYP) = -56.5577687299 A.U. after 6 cycles NFock= 6 Conv=0.92D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014149 0.000000000 0.000000000 2 1 -0.000004716 0.000002465 0.000000014 3 1 -0.000004716 -0.000001220 -0.000002142 4 1 -0.000004716 -0.000001245 0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014149 RMS 0.000004875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004357 RMS 0.000003823 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.09D-06 DEPred=-1.08D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-03 DXNew= 8.4853D-01 6.5805D-03 Trust test= 1.01D+00 RLast= 2.19D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27181 R2 0.08581 0.27181 R3 0.08581 0.08581 0.27181 A1 0.00321 0.00321 0.00321 0.10926 A2 0.01442 0.01442 0.01442 -0.04635 0.12940 A3 0.01442 0.01442 0.01442 -0.04635 -0.03060 D1 -0.01614 -0.01614 -0.01614 -0.00443 -0.01964 A3 D1 A3 0.12940 D1 -0.01964 0.02268 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04655 0.15351 0.16000 0.18600 0.18600 Eigenvalues --- 0.44920 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00619 -0.00619 Iteration 1 RMS(Cart)= 0.00003335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.99D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R2 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 R3 1.92370 0.00000 -0.00001 -0.00001 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00005 1.84559 A2 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 A3 1.84553 0.00000 0.00000 0.00005 0.00005 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.803705D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.547590 2.818183 0.000000 2 1 0 -2.150104 1.881029 -0.005328 3 1 0 -2.150087 3.282139 0.814259 4 1 0 -2.150087 3.291368 -0.808931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7201832 293.7201832 190.3177338 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375 Alpha virt. eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 Alpha virt. eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 Alpha virt. eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90459 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703120 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447323334D+01 E-N=-1.556684609169D+02 KE= 5.604584421287D+01 Symmetry A' KE= 5.342561845643D+01 Symmetry A" KE= 2.620225756435D+00 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3_opt_2 Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53306 -0.57738 3 N 1 S Ryd( 3S) 0.00043 1.20840 4 N 1 S Ryd( 4S) 0.00000 3.73002 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83293 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41112 12 N 1 dxz Ryd( 3d) 0.00163 2.29439 13 N 1 dyz Ryd( 3d) 0.00163 2.29439 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41112 15 N 1 dz2 Ryd( 3d) 0.00194 2.07964 16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31978 19 H 2 py Ryd( 2p) 0.00053 2.93330 20 H 2 pz Ryd( 2p) 0.00066 2.40560 21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77992 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00066 2.40560 26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77992 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00066 2.40560 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11102 0.01429 8.12513 H 2 0.37504 0.00000 0.62250 0.00246 0.62496 H 3 0.37504 0.00000 0.62250 0.00246 0.62496 H 4 0.37504 0.00000 0.62250 0.00246 0.62496 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.39%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0000 0.0017 -0.5217 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.0000 0.1501 0.8436 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0015 -0.0009 -0.5217 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 -0.1300 -0.0751 0.8436 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0015 -0.0009 -0.5217 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.1300 -0.0751 0.8436 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60416 2. BD ( 1) N 1 - H 3 1.99909 -0.60416 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31759 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20804 7. RY*( 2) N 1 0.00000 3.73002 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40909 12. RY*( 7) N 1 0.00000 2.29072 13. RY*( 8) N 1 0.00000 2.29050 14. RY*( 9) N 1 0.00000 2.40932 15. RY*( 10) N 1 0.00000 2.08106 16. RY*( 1) H 2 0.00112 1.11309 17. RY*( 2) H 2 0.00045 1.84866 18. RY*( 3) H 2 0.00034 2.31978 19. RY*( 4) H 2 0.00000 2.94716 20. RY*( 1) H 3 0.00112 1.11309 21. RY*( 2) H 3 0.00045 1.84866 22. RY*( 3) H 3 0.00034 2.31978 23. RY*( 4) H 3 0.00000 2.94716 24. RY*( 1) H 4 0.00112 1.11309 25. RY*( 2) H 4 0.00045 1.84866 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94716 28. BD*( 1) N 1 - H 2 0.00000 0.48617 29. BD*( 1) N 1 - H 3 0.00000 0.48617 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RB3LYP|6-31G(d,p)|H3N1|CD1017|19-F eb-2018|0||# opt freq b3lyp/6-31g(d,p) pop=nbo geom=connectivity integ ral=grid=ultrafine||NH3_opt_2||0,1|N,-2.547589782,2.8181832773,0.|H,-2 .150104326,1.8810292626,-0.0053284472|H,-2.1500874427,3.2821385294,0.8 142592596|H,-2.1500873315,3.2913676706,-0.8089308124||Version=EM64W-G0 9RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.162e-009|RMSF=4.875e-006|Dip ole=0.7265185,-0.0000088,0.|Quadrupole=-1.2703987,0.6351993,0.6351993, 0.000023,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 10:50:07 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk" --------- NH3_opt_2 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-2.547589782,2.8181832773,0. H,0,-2.150104326,1.8810292626,-0.0053284472 H,0,-2.1500874427,3.2821385294,0.8142592596 H,0,-2.1500873315,3.2913676706,-0.8089308124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7412 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7412 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7412 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.857 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.547590 2.818183 0.000000 2 1 0 -2.150104 1.881029 -0.005328 3 1 0 -2.150087 3.282139 0.814259 4 1 0 -2.150087 3.291368 -0.808931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017979 0.000000 3 H 1.017979 1.623216 0.000000 4 H 1.017979 1.623216 1.623216 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119249 2 1 0 0.000000 0.937164 -0.278248 3 1 0 -0.811608 -0.468582 -0.278248 4 1 0 0.811608 -0.468582 -0.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7201832 293.7201832 190.3177338 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8944732333 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cd1017\Desktop\IMM2\NH3_opt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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. SCF Done: E(RB3LYP) = -56.5577687299 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30569 -0.84467 -0.45029 -0.45029 -0.25319 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67850 0.67850 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13375 Alpha virt. eigenvalues -- 1.41877 1.41877 1.83045 2.09379 2.24225 Alpha virt. eigenvalues -- 2.24225 2.34634 2.34634 2.79264 2.95065 Alpha virt. eigenvalues -- 2.95065 3.19849 3.42897 3.42897 3.90459 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703120 0.337966 0.337966 0.337966 2 H 0.337966 0.487769 -0.032370 -0.032370 3 H 0.337966 -0.032370 0.487769 -0.032370 4 H 0.337966 -0.032370 -0.032370 0.487769 Mulliken charges: 1 1 N -0.717016 2 H 0.239005 3 H 0.239005 4 H 0.239005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391024 2 H 0.130341 3 H 0.130341 4 H 0.130341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8466 Tot= 1.8466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1593 YY= -6.1593 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6142 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7164 YYYY= -9.7164 ZZZZ= -9.7134 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189447323334D+01 E-N=-1.556684609436D+02 KE= 5.604584422304D+01 Symmetry A' KE= 5.342561846871D+01 Symmetry A" KE= 2.620225754333D+00 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.117 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3_opt_2 Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16808 2 N 1 S Val( 2S) 1.53306 -0.57738 3 N 1 S Ryd( 3S) 0.00043 1.20840 4 N 1 S Ryd( 4S) 0.00000 3.73002 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83293 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41112 12 N 1 dxz Ryd( 3d) 0.00163 2.29439 13 N 1 dyz Ryd( 3d) 0.00163 2.29439 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41112 15 N 1 dz2 Ryd( 3d) 0.00194 2.07964 16 H 2 S Val( 1S) 0.62250 0.13595 17 H 2 S Ryd( 2S) 0.00093 0.57864 18 H 2 px Ryd( 2p) 0.00034 2.31978 19 H 2 py Ryd( 2p) 0.00053 2.93330 20 H 2 pz Ryd( 2p) 0.00066 2.40560 21 H 3 S Val( 1S) 0.62250 0.13595 22 H 3 S Ryd( 2S) 0.00093 0.57864 23 H 3 px Ryd( 2p) 0.00048 2.77992 24 H 3 py Ryd( 2p) 0.00039 2.47316 25 H 3 pz Ryd( 2p) 0.00066 2.40560 26 H 4 S Val( 1S) 0.62250 0.13595 27 H 4 S Ryd( 2S) 0.00093 0.57864 28 H 4 px Ryd( 2p) 0.00048 2.77992 29 H 4 py Ryd( 2p) 0.00039 2.47316 30 H 4 pz Ryd( 2p) 0.00066 2.40560 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11102 0.01429 8.12513 H 2 0.37504 0.00000 0.62250 0.00246 0.62496 H 3 0.37504 0.00000 0.62250 0.00246 0.62496 H 4 0.37504 0.00000 0.62250 0.00246 0.62496 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.39%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0000 0.0017 -0.5217 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.0000 0.1501 0.8436 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 -0.0015 -0.0009 -0.5217 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 -0.1300 -0.0751 0.8436 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.78%)p 0.37( 27.22%) 0.0038 0.8531 0.0015 -0.0009 -0.5217 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5156 0.1300 -0.0751 0.8436 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60416 2. BD ( 1) N 1 - H 3 1.99909 -0.60416 3. BD ( 1) N 1 - H 4 1.99909 -0.60416 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31759 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20804 7. RY*( 2) N 1 0.00000 3.73002 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40909 12. RY*( 7) N 1 0.00000 2.29072 13. RY*( 8) N 1 0.00000 2.29050 14. RY*( 9) N 1 0.00000 2.40932 15. RY*( 10) N 1 0.00000 2.08106 16. RY*( 1) H 2 0.00112 1.11309 17. RY*( 2) H 2 0.00045 1.84866 18. RY*( 3) H 2 0.00034 2.31978 19. RY*( 4) H 2 0.00000 2.94716 20. RY*( 1) H 3 0.00112 1.11309 21. RY*( 2) H 3 0.00045 1.84866 22. RY*( 3) H 3 0.00034 2.31978 23. RY*( 4) H 3 0.00000 2.94716 24. RY*( 1) H 4 0.00112 1.11309 25. RY*( 2) H 4 0.00045 1.84866 26. RY*( 3) H 4 0.00034 2.31978 27. RY*( 4) H 4 0.00000 2.94716 28. BD*( 1) N 1 - H 2 0.00000 0.48617 29. BD*( 1) N 1 - H 3 0.00000 0.48617 30. BD*( 1) N 1 - H 4 0.00000 0.48617 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0438 -0.0022 -0.0004 2.0773 7.7428 7.7431 Low frequencies --- 1089.5369 1693.9475 1693.9475 Diagonal vibrational polarizability: 0.1276754 0.1276759 3.2981595 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1089.5369 1693.9475 1693.9475 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8253 1.7996 1.7996 IR Inten -- 145.3813 13.5533 13.5533 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.2926 3589.8164 3589.8164 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2634 8.2634 IR Inten -- 1.0608 0.2711 0.2711 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14442 6.14442 9.48278 X 0.53189 0.84682 0.00000 Y 0.84682 -0.53189 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09633 14.09633 9.13380 Rotational constants (GHZ): 293.72018 293.72018 190.31773 Zero-point vibrational energy 90427.9 (Joules/Mol) 21.61278 (Kcal/Mol) Vibrational temperatures: 1567.60 2437.21 2437.21 4980.02 5164.94 (Kelvin) 5164.94 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285151D-07 -7.544925 -17.372831 Total V=0 0.198304D+09 8.297331 19.105312 Vib (Bot) 0.144629D-15 -15.839744 -36.472359 Vib (V=0) 0.100580D+01 0.002512 0.005784 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713960D+02 1.853674 4.268242 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014150 0.000000000 0.000000000 2 1 -0.000004717 0.000002465 0.000000014 3 1 -0.000004717 -0.000001220 -0.000002142 4 1 -0.000004717 -0.000001245 0.000002128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014150 RMS 0.000004875 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004358 RMS 0.000003823 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44950 R2 -0.00256 0.44950 R3 -0.00256 -0.00256 0.44950 A1 0.00871 0.00871 -0.00722 0.05336 A2 0.02141 -0.00142 0.02398 -0.04150 0.14023 A3 -0.00142 0.02141 0.02398 -0.04150 -0.02109 D1 -0.01807 -0.01807 -0.01191 -0.02514 -0.00319 A3 D1 A3 0.14023 D1 -0.00319 0.03080 ITU= 0 Eigenvalues --- 0.04541 0.15060 0.15954 0.44969 0.45385 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 38.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.31D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R2 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 R3 1.92370 0.00000 0.00000 -0.00002 -0.00002 1.92368 A1 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A2 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 A3 1.84553 0.00000 0.00000 0.00006 0.00006 1.84559 D1 -1.95227 0.00000 0.00000 -0.00011 -0.00011 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-6.005071D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7412 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7412 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7412 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.857 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RB3LYP|6-31G(d,p)|H3N1|CD1017|19-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||NH3_opt_2||0,1|N,-2.547589782,2.8181832773,0.|H,-2.150104 326,1.8810292626,-0.0053284472|H,-2.1500874427,3.2821385294,0.81425925 96|H,-2.1500873315,3.2913676706,-0.8089308124||Version=EM64W-G09RevD.0 1|State=1-A1|HF=-56.5577687|RMSD=4.895e-010|RMSF=4.875e-006|ZeroPoint= 0.0344422|Thermal=0.037305|Dipole=0.7265185,-0.0000088,0.|DipoleDeriv= -0.5553576,0.0000043,0.,0.0000039,-0.3088574,0.,0.,0.,-0.3088562,0.185 1225,0.1861499,0.0010584,0.0937798,0.0445762,-0.0006638,0.0005332,-0.0 006638,0.1613256,0.1851175,-0.0921601,-0.1617422,-0.0464298,0.1327156, -0.0502189,-0.0814848,-0.05022,0.0731908,0.1851175,-0.0939934,0.160683 8,-0.0473534,0.1315658,0.0508827,0.0809516,0.0508838,0.0743406|Polar=6 .068137,0.0000505,9.8264522,0.,0.,9.8264571|PG=C03V [C3(N1),3SGV(H1)]| NImag=0||0.22817153,0.00000480,0.63154865,0.,0.,0.63154855,-0.07605361 ,0.17856585,0.00101529,0.07584274,0.11894313,-0.36064279,-0.00170721,- 0.14161870,0.39657268,0.00067629,-0.00170720,-0.06039333,-0.00080522,0 .00191466,0.05983763,-0.07605896,-0.08840604,-0.15515472,0.00010544,0. 01125371,0.01484926,0.07584784,-0.05888826,-0.13397451,-0.12915479,-0. 01845978,-0.01778528,-0.03448302,0.07011473,0.14236071,-0.10335045,-0. 12915536,-0.28705615,-0.00253139,0.00267780,0.00009819,0.12305310,0.14 485027,0.31404449,-0.07605899,-0.09016464,0.15413943,0.00010544,0.0114 2184,-0.01472033,0.00010569,0.00723335,-0.01717124,0.07584788,-0.06005 969,-0.13693142,0.13086200,-0.01848738,-0.01814461,0.03427556,0.007037 62,0.00939913,-0.01837264,0.07150948,0.14567695,0.10267417,0.13086257, -0.28409920,0.00232131,-0.00288526,0.00045752,0.01725239,0.01878755,-0 .02708647,-0.12224789,-0.14676493,0.31072822||-0.00001415,0.,0.,0.0000 0472,-0.00000246,-0.00000001,0.00000472,0.00000122,0.00000214,0.000004 72,0.00000124,-0.00000213|||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 10:50:53 2018.