Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11360. 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 13-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3\SA0138_NH3__opt_new.chk Default route: MaxDisk=10GB ------------------------------------------------ # opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity ------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5/1,2,3; 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=3/3(-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 Optimisation New -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0.1 H 0. 0.94281 -0.23333 H -0.8165 -0.47141 -0.23333 H 0.8165 -0.47141 -0.23333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4713 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632994 0.000000 4 H 1.000000 1.632994 1.632994 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 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520566 311.9520566 188.0456393 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 12.0848825513 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= 2.18D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (E) (E) (E) (E) (A) (A) (E) (E) (A) (A) (E) (E) (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=990040. 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) = -56.5566413522 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (E) (E) (A) Virtual (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677944 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken charges: 1 1 N -0.732468 2 H 0.244156 3 H 0.244156 4 H 0.244156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488255126D+01 E-N=-1.560985972872D+02 KE= 5.610338536724D+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 Optimisation New 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) 1.99981 -14.15881 2 N 1 S Val( 2S) 1.49011 -0.55578 3 N 1 S Ryd( 3S) 0.00035 1.18834 4 N 1 S Ryd( 4S) 0.00000 3.74439 5 N 1 px Val( 2p) 1.37623 -0.15573 6 N 1 px Ryd( 3p) 0.00178 0.77777 7 N 1 py Val( 2p) 1.37623 -0.15573 8 N 1 py Ryd( 3p) 0.00178 0.77777 9 N 1 pz Val( 2p) 1.87546 -0.21248 10 N 1 pz Ryd( 3p) 0.00583 0.72904 11 N 1 dxy Ryd( 3d) 0.00019 2.50383 12 N 1 dxz Ryd( 3d) 0.00129 2.23317 13 N 1 dyz Ryd( 3d) 0.00129 2.23317 14 N 1 dx2y2 Ryd( 3d) 0.00019 2.50383 15 N 1 dz2 Ryd( 3d) 0.00164 2.14811 16 H 2 S Val( 1S) 0.62045 0.16039 17 H 2 S Ryd( 2S) 0.00071 0.55950 18 H 2 px Ryd( 2p) 0.00028 2.35152 19 H 2 py Ryd( 2p) 0.00052 3.00069 20 H 2 pz Ryd( 2p) 0.00064 2.38691 21 H 3 S Val( 1S) 0.62045 0.16039 22 H 3 S Ryd( 2S) 0.00071 0.55950 23 H 3 px Ryd( 2p) 0.00046 2.83839 24 H 3 py Ryd( 2p) 0.00034 2.51381 25 H 3 pz Ryd( 2p) 0.00064 2.38691 26 H 4 S Val( 1S) 0.62045 0.16039 27 H 4 S Ryd( 2S) 0.00071 0.55950 28 H 4 px Ryd( 2p) 0.00046 2.83839 29 H 4 py Ryd( 2p) 0.00034 2.51381 30 H 4 pz Ryd( 2p) 0.00064 2.38691 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.13220 1.99981 6.11805 0.01434 8.13220 H 2 0.37740 0.00000 0.62045 0.00214 0.62260 H 3 0.37740 0.00000 0.62045 0.00214 0.62260 H 4 0.37740 0.00000 0.62045 0.00214 0.62260 ======================================================================= * Total * 0.00000 1.99981 7.97941 0.02078 10.00000 Natural Population -------------------------------------------------------- Core 1.99981 ( 99.9907% of 2) Valence 7.97941 ( 99.7426% of 8) Natural Minimal Basis 9.97922 ( 99.7922% of 10) Natural Rydberg Basis 0.02078 ( 0.2078% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.49)2p( 4.63)3p( 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 9.99513 0.00487 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99981 ( 99.991% of 2) Valence Lewis 7.99532 ( 99.941% of 8) ================== ============================ Total Lewis 9.99513 ( 99.951% of 10) ----------------------------------------------------- Valence non-Lewis 0.00001 ( 0.000% of 10) Rydberg non-Lewis 0.00486 ( 0.049% of 10) ================== ============================ Total non-Lewis 0.00487 ( 0.049% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99925) BD ( 1) N 1 - H 2 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.0000 0.0000 0.8155 0.0294 -0.2489 0.0021 0.0000 0.0000 -0.0250 -0.0095 -0.0021 ( 31.06%) 0.5573* H 2 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0000 -0.0285 0.0056 2. (1.99925) BD ( 1) N 1 - H 3 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 -0.7063 -0.0254 -0.4078 -0.0147 -0.2489 0.0021 0.0082 0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 3 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 0.0247 0.0143 0.0056 3. (1.99925) BD ( 1) N 1 - H 4 ( 68.94%) 0.8303* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) 0.0001 0.5209 0.0046 0.0000 0.7063 0.0254 -0.4078 -0.0147 -0.2489 0.0021 -0.0082 -0.0216 0.0125 0.0047 -0.0021 ( 31.06%) 0.5573* H 4 s( 99.92%)p 0.00( 0.08%) 0.9996 0.0001 -0.0247 0.0143 0.0056 4. (1.99981) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 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. (1.99756) LP ( 1) N 1 s( 18.55%)p 4.39( 81.37%)d 0.00( 0.08%) 0.0001 0.4305 -0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.9004 -0.0539 0.0000 0.0000 0.0000 0.0000 -0.0285 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( 0.04%)p99.99( 99.96%)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( 0.09%)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( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 2.40( 0.06%)d99.99( 99.92%) 16. (0.00093) RY*( 1) H 2 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0000 0.0109 -0.6446 17. (0.00041) RY*( 2) H 2 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.0000 0.1495 0.7569 18. (0.00028) 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( 1.18%)p83.82( 98.82%) 20. (0.00093) RY*( 1) H 3 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 -0.0094 -0.0054 -0.6446 21. (0.00041) RY*( 2) H 3 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 -0.1295 -0.0748 0.7569 22. (0.00028) 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( 1.18%)p83.82( 98.82%) 24. (0.00093) RY*( 1) H 4 s( 58.43%)p 0.71( 41.57%) 0.0039 0.7644 0.0094 -0.0054 -0.6446 25. (0.00041) RY*( 2) H 4 s( 40.47%)p 1.47( 59.53%) 0.0000 0.6362 0.1295 -0.0748 0.7569 26. (0.00028) 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( 1.18%)p83.82( 98.82%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 2 s( 99.92%)p 0.00( 0.08%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 3 s( 99.92%)p 0.00( 0.08%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.06%) 0.5573* N 1 s( 27.14%)p 2.68( 72.79%)d 0.00( 0.07%) ( 68.94%) -0.8303* H 4 s( 99.92%)p 0.00( 0.08%) 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 90.0 106.3 90.0 3.2 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 106.3 210.0 3.2 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 106.3 330.0 3.2 -- -- -- 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 1.03 1.65 0.037 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.64 1.88 0.031 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.03 1.65 0.037 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.64 1.88 0.031 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.03 1.65 0.037 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.64 1.88 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99925 -0.61648 2. BD ( 1) N 1 - H 3 1.99925 -0.61648 3. BD ( 1) N 1 - H 4 1.99925 -0.61648 4. CR ( 1) N 1 1.99981 -14.15847 5. LP ( 1) N 1 1.99756 -0.28730 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.18800 7. RY*( 2) N 1 0.00000 3.74439 8. RY*( 3) N 1 0.00000 0.77521 9. RY*( 4) N 1 0.00000 0.77521 10. RY*( 5) N 1 0.00000 0.73189 11. RY*( 6) N 1 0.00000 2.50136 12. RY*( 7) N 1 0.00000 2.23005 13. RY*( 8) N 1 0.00000 2.22985 14. RY*( 9) N 1 0.00000 2.50156 15. RY*( 10) N 1 0.00000 2.14855 16. RY*( 1) H 2 0.00093 1.36323 17. RY*( 2) H 2 0.00041 1.59346 18. RY*( 3) H 2 0.00028 2.35152 19. RY*( 4) H 2 0.00000 2.98142 20. RY*( 1) H 3 0.00093 1.36323 21. RY*( 2) H 3 0.00041 1.59346 22. RY*( 3) H 3 0.00028 2.35152 23. RY*( 4) H 3 0.00000 2.98142 24. RY*( 1) H 4 0.00093 1.36323 25. RY*( 2) H 4 0.00041 1.59346 26. RY*( 3) H 4 0.00028 2.35152 27. RY*( 4) H 4 0.00000 2.98142 28. BD*( 1) N 1 - H 2 0.00000 0.52605 29. BD*( 1) N 1 - H 3 0.00000 0.52605 30. BD*( 1) N 1 - H 4 0.00000 0.52605 ------------------------------- Total Lewis 9.99513 ( 99.9513%) Valence non-Lewis 0.00001 ( 0.0001%) Rydberg non-Lewis 0.00486 ( 0.0486%) ------------------------------- 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 0.000000000 0.000000072 0.019937740 2 1 -0.000000063 0.010140876 -0.006645915 3 1 -0.008782294 -0.005070529 -0.006645913 4 1 0.008782357 -0.005070419 -0.006645913 ------------------------------------------------------------------- Cartesian Forces: Max 0.019937740 RMS 0.008359292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011776289 RMS 0.008020945 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.35416057D-03 EMin= 5.63502750D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02019498 RMS(Int)= 0.00124343 Iteration 2 RMS(Cart)= 0.00078171 RMS(Int)= 0.00088304 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088304 ClnCor: largest displacement from symmetrization is 2.08D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467 R2 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467 R3 1.88973 0.01178 0.00000 0.02462 0.02494 1.91467 A1 1.91063 -0.00042 0.00000 -0.02750 -0.03049 1.88015 A2 1.91063 -0.00294 0.00000 -0.03065 -0.03049 1.88015 A3 1.91063 -0.00294 0.00000 -0.03065 -0.03049 1.88015 D1 -2.09440 0.00411 0.00000 0.07122 0.07057 -2.02382 Item Value Threshold Converged? Maximum Force 0.011776 0.000450 NO RMS Force 0.008021 0.000300 NO Maximum Displacement 0.046130 0.001800 NO RMS Displacement 0.020276 0.001200 NO Predicted change in Energy=-6.693327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.124411 2 1 0 0.000551 0.944846 -0.241429 3 1 0 -0.818536 -0.471946 -0.241429 4 1 0 0.817985 -0.472900 -0.241429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013199 0.000000 3 H 1.013199 1.636522 0.000000 4 H 1.013199 1.636522 1.636522 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 0.109752 2 1 0 0.000000 0.944846 -0.256088 3 1 0 -0.818261 -0.472423 -0.256088 4 1 0 0.818261 -0.472423 -0.256088 --------------------------------------------------------------------- Rotational constants (GHZ): 300.3950261 300.3950261 187.2356394 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 11.9380148523 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= 2.86D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3\SA0138_NH3__opt_new.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=991373. 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) = -56.5575581485 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0090 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 0.000000000 0.000000000 0.007509774 2 1 0.000000583 0.000999875 -0.002503258 3 1 -0.000866209 -0.000499432 -0.002503258 4 1 0.000865625 -0.000500443 -0.002503258 ------------------------------------------------------------------- Cartesian Forces: Max 0.007509774 RMS 0.002552692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002703559 RMS 0.001967775 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= -9.17D-04 DEPred=-6.69D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-02 DXNew= 5.0454D-01 2.9449D-01 Trust test= 1.37D+00 RLast= 9.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48598 R2 0.00910 0.48599 R3 0.00910 0.00910 0.48599 A1 0.04167 0.04167 0.04167 0.14285 A2 0.03338 0.03338 0.03338 -0.01714 0.14349 A3 0.03338 0.03338 0.03338 -0.01714 -0.01651 D1 0.00949 0.00949 0.00949 0.00253 0.00136 A3 D1 A3 0.14349 D1 0.00136 0.01213 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15225 0.16000 0.47688 0.47688 Eigenvalues --- 0.51175 RFO step: Lambda=-2.08837633D-04 EMin= 3.86340768D-02 Quartic linear search produced a step of 0.54109. Iteration 1 RMS(Cart)= 0.02404010 RMS(Int)= 0.00192443 Iteration 2 RMS(Cart)= 0.00094550 RMS(Int)= 0.00164086 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00164086 ClnCor: largest displacement from symmetrization is 5.75D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91467 0.00184 0.01350 -0.00341 0.01007 1.92474 R2 1.91467 0.00184 0.01350 -0.00341 0.01007 1.92474 R3 1.91467 0.00184 0.01350 -0.00341 0.01007 1.92474 A1 1.88015 -0.00041 -0.01650 -0.01936 -0.03882 1.84133 A2 1.88015 -0.00218 -0.01650 -0.02118 -0.03882 1.84133 A3 1.88015 -0.00218 -0.01650 -0.02118 -0.03882 1.84133 D1 -2.02382 0.00270 0.03819 0.04425 0.07970 -1.94412 Item Value Threshold Converged? Maximum Force 0.002704 0.000450 NO RMS Force 0.001968 0.000300 NO Maximum Displacement 0.050132 0.001800 NO RMS Displacement 0.024369 0.001200 NO Predicted change in Energy=-2.140794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.150940 2 1 0 0.000546 0.936177 -0.250277 3 1 0 -0.811026 -0.467616 -0.250277 4 1 0 0.810480 -0.468561 -0.250277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018529 0.000000 3 H 1.018529 1.621506 0.000000 4 H 1.018529 1.621506 1.621506 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 0.120365 2 1 0 0.000000 0.936177 -0.280851 3 1 0 -0.810753 -0.468089 -0.280851 4 1 0 0.810753 -0.468089 -0.280851 --------------------------------------------------------------------- Rotational constants (GHZ): 292.9385168 292.9385168 190.7193552 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 11.8896032948 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: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3\SA0138_NH3__opt_new.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=991373. 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) = -56.5577653684 A.U. after 9 cycles NFock= 9 Conv=0.96D-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 0.000000000 0.000000000 -0.000973819 2 1 -0.000000046 -0.000078540 0.000324606 3 1 0.000068041 0.000039231 0.000324606 4 1 -0.000067995 0.000039310 0.000324606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000973819 RMS 0.000326973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342126 RMS 0.000251991 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-04 DEPred=-2.14D-04 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1717D-01 Trust test= 9.68D-01 RLast= 1.06D-01 DXMaxT set to 3.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48944 R2 0.01256 0.48945 R3 0.01256 0.01256 0.48945 A1 0.05760 0.05760 0.05760 0.13344 A2 0.03709 0.03709 0.03709 -0.02933 0.13673 A3 0.03709 0.03709 0.03709 -0.02933 -0.02327 D1 0.02470 0.02470 0.02470 0.00854 -0.00444 A3 D1 A3 0.13673 D1 -0.00444 0.02869 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04273 0.15087 0.16000 0.47688 0.47688 Eigenvalues --- 0.52247 RFO step: Lambda=-1.11123380D-08 EMin= 4.27278859D-02 Quartic linear search produced a step of -0.10695. Iteration 1 RMS(Cart)= 0.00267247 RMS(Int)= 0.00011041 Iteration 2 RMS(Cart)= 0.00001038 RMS(Int)= 0.00010982 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010982 ClnCor: largest displacement from symmetrization is 7.52D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92474 -0.00020 -0.00108 0.00004 -0.00106 1.92368 R2 1.92474 -0.00020 -0.00108 0.00004 -0.00106 1.92368 R3 1.92474 -0.00020 -0.00108 0.00004 -0.00106 1.92368 A1 1.84133 0.00008 0.00415 -0.00015 0.00429 1.84562 A2 1.84133 0.00032 0.00415 0.00012 0.00429 1.84562 A3 1.84133 0.00032 0.00415 0.00012 0.00429 1.84562 D1 -1.94412 -0.00034 -0.00852 0.00006 -0.00833 -1.95245 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000252 0.000300 YES Maximum Displacement 0.005387 0.001800 NO RMS Displacement 0.002661 0.001200 NO Predicted change in Energy=-3.566663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.148089 2 1 0 0.000547 0.937188 -0.249330 3 1 0 -0.811902 -0.468121 -0.249330 4 1 0 0.811355 -0.469067 -0.249330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623257 0.000000 4 H 1.017970 1.623257 1.623257 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 0.119226 2 1 0 0.000000 0.937188 -0.278193 3 1 0 -0.811629 -0.468594 -0.278193 4 1 0 0.811629 -0.468594 -0.278193 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7351815 293.7351815 190.3081783 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 11.8945437192 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: "\\icnas3.cc.ic.ac.uk\saa2417\Year 2\MO Lab\NH3\SA0138_NH3__opt_new.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=991373. 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) = -56.5577686257 A.U. after 7 cycles NFock= 7 Conv=0.70D-09 -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 0.000000000 0.000000000 -0.000004691 2 1 -0.000000003 -0.000005314 0.000001564 3 1 0.000004603 0.000002654 0.000001564 4 1 -0.000004600 0.000002659 0.000001564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005314 RMS 0.000003083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005502 RMS 0.000003638 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.26D-06 DEPred=-3.57D-06 R= 9.13D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 5.3341D-01 3.3945D-02 Trust test= 9.13D-01 RLast= 1.13D-02 DXMaxT set to 3.17D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48888 R2 0.01199 0.48888 R3 0.01199 0.01199 0.48888 A1 0.04746 0.04746 0.04746 0.12693 A2 0.03314 0.03314 0.03314 -0.03254 0.13732 A3 0.03314 0.03314 0.03314 -0.03254 -0.02268 D1 0.01688 0.01688 0.01688 0.00474 -0.00852 A3 D1 A3 0.13732 D1 -0.00852 0.02840 ITU= 1 1 1 0 Eigenvalues --- 0.04614 0.15381 0.16000 0.47688 0.47688 Eigenvalues --- 0.52023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00052 -0.00052 Iteration 1 RMS(Cart)= 0.00000715 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.57D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 R2 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 R3 1.92368 -0.00001 0.00000 -0.00001 -0.00001 1.92367 A1 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A2 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A3 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 D1 -1.95245 0.00000 0.00000 0.00001 0.00000 -1.95244 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000011 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-8.919830D-11 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) 105.7463 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7463 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7463 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.867 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.148089 2 1 0 0.000547 0.937188 -0.249330 3 1 0 -0.811902 -0.468121 -0.249330 4 1 0 0.811355 -0.469067 -0.249330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017970 0.000000 3 H 1.017970 1.623257 0.000000 4 H 1.017970 1.623257 1.623257 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 0.119226 2 1 0 0.000000 0.937188 -0.278193 3 1 0 -0.811629 -0.468594 -0.278193 4 1 0 0.811629 -0.468594 -0.278193 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7351815 293.7351815 190.3081783 ********************************************************************** 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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67852 0.67852 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88553 1.13371 Alpha virt. eigenvalues -- 1.41879 1.41879 1.83053 2.09377 2.24220 Alpha virt. eigenvalues -- 2.24220 2.34643 2.34643 2.79254 2.95071 Alpha virt. eigenvalues -- 2.95071 3.19855 3.42896 3.42896 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337978 0.337978 0.337978 2 H 0.337978 0.487746 -0.032368 -0.032368 3 H 0.337978 -0.032368 0.487746 -0.032368 4 H 0.337978 -0.032368 -0.032368 0.487746 Mulliken charges: 1 1 N -0.717038 2 H 0.239013 3 H 0.239013 4 H 0.239013 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8464 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1590 YY= -6.1590 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7090 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7161 YYYY= -9.7161 ZZZZ= -9.7129 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189454371920D+01 E-N=-1.556686368761D+02 KE= 5.604585078198D+01 Symmetry A' KE= 5.342562092525D+01 Symmetry A" KE= 2.620229856725D+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 Optimisation New 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) 1.53302 -0.57736 3 N 1 S Ryd( 3S) 0.00043 1.20835 4 N 1 S Ryd( 4S) 0.00000 3.73004 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) 1.83298 -0.21387 10 N 1 pz Ryd( 3p) 0.00520 0.73497 11 N 1 dxy Ryd( 3d) 0.00016 2.41122 12 N 1 dxz Ryd( 3d) 0.00163 2.29430 13 N 1 dyz Ryd( 3d) 0.00163 2.29430 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41122 15 N 1 dz2 Ryd( 3d) 0.00194 2.07972 16 H 2 S Val( 1S) 0.62249 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57862 18 H 2 px Ryd( 2p) 0.00034 2.31980 19 H 2 py Ryd( 2p) 0.00053 2.93335 20 H 2 pz Ryd( 2p) 0.00066 2.40556 21 H 3 S Val( 1S) 0.62249 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57862 23 H 3 px Ryd( 2p) 0.00048 2.77996 24 H 3 py Ryd( 2p) 0.00039 2.47319 25 H 3 pz Ryd( 2p) 0.00066 2.40556 26 H 4 S Val( 1S) 0.62249 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57862 28 H 4 px Ryd( 2p) 0.00048 2.77996 29 H 4 py Ryd( 2p) 0.00039 2.47319 30 H 4 pz Ryd( 2p) 0.00066 2.40556 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12515 1.99982 6.11104 0.01429 8.12515 H 2 0.37505 0.00000 0.62249 0.00246 0.62495 H 3 0.37505 0.00000 0.62249 0.00246 0.62495 H 4 0.37505 0.00000 0.62249 0.00246 0.62495 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7316% 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 9.99429 0.00571 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 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 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( 24.87%)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 -0.2909 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2909 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 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( 24.87%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2909 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 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( 25.38%)p 2.94( 74.53%)d 0.00( 0.10%) 0.0001 0.5036 -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( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0017 -0.5219 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1501 0.8435 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( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5219 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 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( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5219 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1300 -0.0750 0.8435 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( 24.87%)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( 24.87%)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( 24.87%)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 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31755 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20799 7. RY*( 2) N 1 0.00000 3.73004 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 2.40919 12. RY*( 7) N 1 0.00000 2.29063 13. RY*( 8) N 1 0.00000 2.29040 14. RY*( 9) N 1 0.00000 2.40941 15. RY*( 10) N 1 0.00000 2.08113 16. RY*( 1) H 2 0.00112 1.11333 17. RY*( 2) H 2 0.00045 1.84841 18. RY*( 3) H 2 0.00034 2.31980 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11333 21. RY*( 2) H 3 0.00045 1.84841 22. RY*( 3) H 3 0.00034 2.31980 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11333 25. RY*( 2) H 4 0.00045 1.84841 26. RY*( 3) H 4 0.00034 2.31980 27. RY*( 4) H 4 0.00000 2.94717 28. BD*( 1) N 1 - H 2 0.00000 0.48620 29. BD*( 1) N 1 - H 3 0.00000 0.48620 30. BD*( 1) N 1 - H 4 0.00000 0.48620 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-034|FOpt|RB3LYP|6-31G(d,p)|H3N1|SAA2417 |13-May-2019|0||# opt b3lyp/6-31g(d,p) pop=nbo geom=connectivity||NH3 Optimisation New||0,1|N,0.,-0.0000001,0.1480889504|H,0.000546639,0.937 1876411,-0.2493296238|H,-0.8119017114,-0.4681205673,-0.2493296238|H,0. 8113550724,-0.4690673738,-0.2493296238||Version=EM64W-G09RevD.01|State =1-A1|HF=-56.5577686|RMSD=6.952e-010|RMSF=3.083e-006|Dipole=0.,0.,-0.7 264234|Quadrupole=0.6353023,0.6353023,-1.2706046,0.,0.,0.|PG=C03V [C3( N1),3SGV(H1)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon May 13 14:37:20 2019.