Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6164. 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 14-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mw4015\Desktop\1styearlab\MengyuanWang-NH3_optf_pop.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 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=3,28=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=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- nh3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11502 H 0.81673 -0.47154 0.26837 H -0.81673 -0.47154 0.26837 H 0. 0.94308 0.26837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.694 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.694 estimate D2E/DX2 ! ! A3 A(3,1,4) 106.694 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -113.7682 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 -0.115017 2 1 0 0.816731 -0.471540 0.268372 3 1 0 -0.816731 -0.471540 0.268372 4 1 0 0.000000 0.943080 0.268372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018031 0.000000 3 H 1.018031 1.633462 0.000000 4 H 1.018031 1.633462 1.633462 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 0.115017 2 1 0 0.000000 0.943080 -0.268372 3 1 0 -0.816731 -0.471540 -0.268372 4 1 0 0.816731 -0.471540 -0.268372 --------------------------------------------------------------------- Rotational constants (GHZ): 295.5373803 295.5373803 187.9376912 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 11.8877815134 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 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 (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993785. 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) = -56.5577183276 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0093 ********************************************************************** 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 -- -14.30481 -0.84254 -0.45115 -0.45115 -0.25040 Alpha virt. eigenvalues -- 0.08029 0.16973 0.16973 0.68067 0.68067 Alpha virt. eigenvalues -- 0.71492 0.87607 0.87607 0.87871 1.12646 Alpha virt. eigenvalues -- 1.42203 1.42203 1.84451 2.08764 2.23064 Alpha virt. eigenvalues -- 2.23064 2.36005 2.36005 2.77062 2.95804 Alpha virt. eigenvalues -- 2.95804 3.20375 3.42370 3.42370 3.91033 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30481 -0.84254 -0.45115 -0.45115 -0.25040 1 1 N 1S 0.99274 -0.20065 0.00000 0.00000 -0.07417 2 2S 0.03460 0.41604 0.00000 0.00000 0.15706 3 2PX 0.00000 0.00000 0.00000 0.47831 0.00000 4 2PY 0.00000 0.00000 0.47831 0.00000 0.00000 5 2PZ -0.00142 -0.10479 0.00000 0.00000 0.55593 6 3S 0.00388 0.41357 0.00000 0.00000 0.34164 7 3PX 0.00000 0.00000 0.00000 0.23008 0.00000 8 3PY 0.00000 0.00000 0.23008 0.00000 0.00000 9 3PZ 0.00027 -0.04692 0.00000 0.00000 0.45773 10 4XX -0.00796 -0.00761 -0.01189 0.00000 0.00285 11 4YY -0.00796 -0.00761 0.01189 0.00000 0.00285 12 4ZZ -0.00811 -0.01123 0.00000 0.00000 -0.03651 13 4XY 0.00000 0.00000 0.00000 -0.01373 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02894 0.00000 15 4YZ 0.00000 0.00000 -0.02894 0.00000 0.00000 16 2 H 1S 0.00012 0.14669 0.28276 0.00000 -0.06387 17 2S -0.00042 0.02037 0.20827 0.00000 -0.06788 18 3PX 0.00000 0.00000 0.00000 0.01297 0.00000 19 3PY 0.00023 -0.01832 -0.00735 0.00000 0.00416 20 3PZ -0.00006 0.00503 0.00673 0.00000 0.01576 21 3 H 1S 0.00012 0.14669 -0.14138 -0.24488 -0.06387 22 2S -0.00042 0.02037 -0.10413 -0.18037 -0.06788 23 3PX -0.00020 0.01586 -0.00880 -0.00227 -0.00360 24 3PY -0.00011 0.00916 0.00789 -0.00880 -0.00208 25 3PZ -0.00006 0.00503 -0.00336 -0.00583 0.01576 26 4 H 1S 0.00012 0.14669 -0.14138 0.24488 -0.06387 27 2S -0.00042 0.02037 -0.10413 0.18037 -0.06788 28 3PX 0.00020 -0.01586 0.00880 -0.00227 0.00360 29 3PY -0.00011 0.00916 0.00789 0.00880 -0.00208 30 3PZ -0.00006 0.00503 -0.00336 0.00583 0.01576 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.08029 0.16973 0.16973 0.68067 0.68067 1 1 N 1S -0.12875 0.00000 0.00000 0.00000 0.00000 2 2S 0.17009 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41513 0.00000 -0.34800 0.00000 4 2PY 0.00000 0.00000 -0.41513 0.00000 -0.34800 5 2PZ -0.19062 0.00000 0.00000 0.00000 0.00000 6 3S 1.81303 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00768 0.00000 1.10027 0.00000 8 3PY 0.00000 0.00000 -1.00768 0.00000 1.10027 9 3PZ -0.45815 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04039 0.00000 -0.00615 0.00000 0.11989 11 4YY -0.04039 0.00000 0.00615 0.00000 -0.11989 12 4ZZ -0.03201 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00710 0.00000 0.13843 0.00000 14 4XZ 0.00000 -0.01435 0.00000 0.08357 0.00000 15 4YZ 0.00000 0.00000 0.01435 0.00000 0.08357 16 2 H 1S -0.05458 0.00000 0.10172 0.00000 -0.77066 17 2S -0.91764 0.00000 1.63342 0.00000 0.13589 18 3PX 0.00000 0.00824 0.00000 0.05631 0.00000 19 3PY -0.00831 0.00000 0.00027 0.00000 0.00897 20 3PZ 0.00242 0.00000 -0.00531 0.00000 0.01582 21 3 H 1S -0.05458 0.08810 -0.05086 0.66741 0.38533 22 2S -0.91764 1.41458 -0.81671 -0.11768 -0.06795 23 3PX 0.00720 0.00186 0.00368 0.02080 -0.02050 24 3PY 0.00416 -0.00368 -0.00611 -0.02050 0.04447 25 3PZ 0.00242 -0.00459 0.00265 -0.01370 -0.00791 26 4 H 1S -0.05458 -0.08810 -0.05086 -0.66741 0.38533 27 2S -0.91764 -1.41458 -0.81671 0.11768 -0.06795 28 3PX -0.00720 0.00186 -0.00368 0.02080 0.02050 29 3PY 0.00416 0.00368 -0.00611 0.02050 0.04447 30 3PZ 0.00242 0.00459 0.00265 0.01370 -0.00791 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71492 0.87607 0.87607 0.87871 1.12646 1 1 N 1S 0.01125 0.00000 0.00000 0.07038 -0.07663 2 2S -0.12291 0.00000 0.00000 -0.62456 -1.52469 3 2PX 0.00000 -0.88695 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88695 0.00000 0.00000 5 2PZ -0.96927 0.00000 0.00000 0.07226 0.15608 6 3S -0.16463 0.00000 0.00000 0.93859 3.98313 7 3PX 0.00000 1.55055 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.55055 0.00000 0.00000 9 3PZ 1.12975 0.00000 0.00000 0.07511 -0.71717 10 4XX -0.07938 0.00000 0.14882 0.07302 -0.37338 11 4YY -0.07938 0.00000 -0.14882 0.07302 -0.37338 12 4ZZ -0.04053 0.00000 0.00000 -0.21213 -0.05836 13 4XY 0.00000 -0.17184 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12546 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12546 0.00000 0.00000 16 2 H 1S 0.00386 0.00000 -0.46299 0.65550 -0.27771 17 2S 0.19901 0.00000 1.58395 -0.56543 -0.79701 18 3PX 0.00000 -0.03602 0.00000 0.00000 0.00000 19 3PY -0.05122 0.00000 -0.14993 0.11069 -0.01174 20 3PZ 0.00742 0.00000 0.07451 0.01191 -0.08195 21 3 H 1S 0.00386 -0.40096 0.23150 0.65550 -0.27771 22 2S 0.19901 1.37174 -0.79198 -0.56543 -0.79701 23 3PX 0.04436 0.10344 -0.08052 -0.09586 0.01017 24 3PY 0.02561 0.08052 -0.01046 -0.05535 0.00587 25 3PZ 0.00742 0.06453 -0.03726 0.01191 -0.08195 26 4 H 1S 0.00386 0.40096 0.23150 0.65550 -0.27771 27 2S 0.19901 -1.37174 -0.79198 -0.56543 -0.79701 28 3PX -0.04436 0.10344 0.08052 0.09586 -0.01017 29 3PY 0.02561 -0.08052 -0.01046 -0.05535 0.00587 30 3PZ 0.00742 -0.06453 -0.03726 0.01191 -0.08195 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.42203 1.42203 1.84451 2.08764 2.23064 1 1 N 1S 0.00000 0.00000 -0.06358 0.00000 0.00000 2 2S 0.00000 0.00000 -0.63512 0.00000 0.00000 3 2PX 0.00000 0.01773 0.00000 0.00000 0.00000 4 2PY 0.01773 0.00000 0.00000 0.00000 -0.16077 5 2PZ 0.00000 0.00000 0.01701 0.00000 0.00000 6 3S 0.00000 0.00000 1.87414 0.00000 0.00000 7 3PX 0.00000 0.15729 0.00000 0.00000 0.00000 8 3PY 0.15729 0.00000 0.00000 0.00000 0.71094 9 3PZ 0.00000 0.00000 -0.65221 0.00000 0.00000 10 4XX -0.35057 0.00000 0.26206 0.00000 -0.39484 11 4YY 0.35057 0.00000 0.26206 0.00000 0.39484 12 4ZZ 0.00000 0.00000 -0.88207 0.00000 0.00000 13 4XY 0.00000 -0.40481 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.52698 0.00000 0.00000 0.00000 15 4YZ 0.52698 0.00000 0.00000 0.00000 -0.22998 16 2 H 1S -0.07607 0.00000 -0.46374 0.00000 -0.53511 17 2S -0.02894 0.00000 -0.26833 0.00000 -0.01520 18 3PX 0.00000 -0.26805 0.00000 0.58714 0.00000 19 3PY 0.09984 0.00000 0.00196 0.00000 -0.45849 20 3PZ 0.27599 0.00000 0.23214 0.00000 -0.34667 21 3 H 1S 0.03803 0.06588 -0.46374 0.00000 0.26756 22 2S 0.01447 0.02507 -0.26833 0.00000 0.00760 23 3PX 0.15930 0.00787 -0.00170 -0.29357 -0.04592 24 3PY -0.17608 0.15930 -0.00098 0.50848 -0.37896 25 3PZ -0.13800 -0.23902 0.23214 0.00000 0.17333 26 4 H 1S 0.03803 -0.06588 -0.46374 0.00000 0.26756 27 2S 0.01447 -0.02507 -0.26833 0.00000 0.00760 28 3PX -0.15930 0.00787 0.00170 -0.29357 0.04592 29 3PY -0.17608 -0.15930 -0.00098 -0.50848 -0.37896 30 3PZ -0.13800 0.23902 0.23214 0.00000 0.17333 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.23064 2.36005 2.36005 2.77062 2.95804 1 1 N 1S 0.00000 0.00000 0.00000 0.00282 0.00000 2 2S 0.00000 0.00000 0.00000 -0.13319 0.00000 3 2PX -0.16077 0.17521 0.00000 0.00000 0.02081 4 2PY 0.00000 0.00000 -0.17521 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10508 0.00000 6 3S 0.00000 0.00000 0.00000 0.37605 0.00000 7 3PX 0.71094 0.07113 0.00000 0.00000 -0.39011 8 3PY 0.00000 0.00000 -0.07113 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.49332 0.00000 10 4XX 0.00000 0.00000 -0.34240 -0.28478 0.00000 11 4YY 0.00000 0.00000 0.34240 -0.28478 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.75068 0.00000 13 4XY -0.45592 0.39537 0.00000 0.00000 -0.74615 14 4XZ -0.22998 0.59239 0.00000 0.00000 0.57598 15 4YZ 0.00000 0.00000 -0.59239 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.33156 -0.06183 0.00000 17 2S 0.00000 0.00000 0.27477 -0.12231 0.00000 18 3PX -0.35245 -0.30908 0.00000 0.00000 0.79362 19 3PY 0.00000 0.00000 -0.04220 0.30665 0.00000 20 3PZ 0.00000 0.00000 0.59705 0.56052 0.00000 21 3 H 1S 0.46342 -0.28714 0.16578 -0.06183 -0.01213 22 2S 0.01316 0.23796 -0.13738 -0.12231 -0.15311 23 3PX -0.43198 -0.04562 -0.15211 -0.26557 0.10772 24 3PY -0.04592 0.15211 0.22126 -0.15333 -0.39601 25 3PZ 0.30022 0.51706 -0.29853 0.56052 0.33247 26 4 H 1S -0.46342 0.28714 0.16578 -0.06183 0.01213 27 2S -0.01316 -0.23796 -0.13738 -0.12231 0.15311 28 3PX -0.43198 -0.04562 0.15211 0.26557 0.10772 29 3PY 0.04592 -0.15211 0.22126 -0.15333 0.39601 30 3PZ -0.30022 -0.51706 -0.29853 0.56052 -0.33247 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95804 3.20375 3.42370 3.42370 3.91033 1 1 N 1S 0.00000 -0.20604 0.00000 0.00000 -0.42974 2 2S 0.00000 0.73276 0.00000 0.00000 0.89494 3 2PX 0.00000 0.00000 0.00000 -0.84496 0.00000 4 2PY -0.02081 0.00000 0.84496 0.00000 0.00000 5 2PZ 0.00000 -0.39489 0.00000 0.00000 0.37924 6 3S 0.00000 2.02865 0.00000 0.00000 2.55251 7 3PX 0.00000 0.00000 0.00000 -0.97440 0.00000 8 3PY 0.39011 0.00000 0.97440 0.00000 0.00000 9 3PZ 0.00000 -0.38184 0.00000 0.00000 -0.17433 10 4XX 0.64619 -0.10593 -0.84509 0.00000 -1.77322 11 4YY -0.64619 -0.10593 0.84509 0.00000 -1.77322 12 4ZZ 0.00000 -0.73639 0.00000 0.00000 -1.32929 13 4XY 0.00000 0.00000 0.00000 0.97582 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.85564 0.00000 15 4YZ -0.57598 0.00000 -0.85564 0.00000 0.00000 16 2 H 1S -0.01401 -0.41451 -1.03845 0.00000 0.43229 17 2S -0.17679 -0.45518 -0.64437 0.00000 -0.37941 18 3PX 0.00000 0.00000 0.00000 0.06217 0.00000 19 3PY 0.12092 0.66480 1.11578 0.00000 -0.44448 20 3PZ 0.38390 -0.28514 -0.44708 0.00000 0.24983 21 3 H 1S 0.00700 -0.41451 0.51923 -0.89933 0.43229 22 2S 0.08840 -0.45518 0.32218 -0.55804 -0.37941 23 3PX 0.39601 -0.57574 0.51007 -0.82129 0.38494 24 3PY -0.56499 -0.33240 0.23232 -0.51007 0.22224 25 3PZ -0.19195 -0.28514 0.22354 -0.38718 0.24983 26 4 H 1S 0.00700 -0.41451 0.51923 0.89933 0.43229 27 2S 0.08840 -0.45518 0.32218 0.55804 -0.37941 28 3PX -0.39601 0.57574 -0.51007 -0.82129 -0.38494 29 3PY -0.56499 -0.33240 0.23232 0.51007 0.22224 30 3PZ -0.19195 -0.28514 0.22354 0.38718 0.24983 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06258 2 2S -0.12156 0.39790 3 2PX 0.00000 0.00000 0.45756 4 2PY 0.00000 0.00000 0.00000 0.45756 5 2PZ -0.04322 0.08734 0.00000 0.00000 0.64009 6 3S -0.20893 0.45170 0.00000 0.00000 0.29318 7 3PX 0.00000 0.00000 0.22009 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22009 0.00000 9 3PZ -0.04853 0.10475 0.00000 0.00000 0.51877 10 4XX -0.01317 -0.00599 0.00000 -0.01138 0.00478 11 4YY -0.01317 -0.00599 0.00000 0.01138 0.00478 12 4ZZ -0.00618 -0.02137 0.00000 0.00000 -0.03822 13 4XY 0.00000 0.00000 -0.01314 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02769 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02769 0.00000 16 2 H 1S -0.04916 0.10200 0.00000 0.27049 -0.10176 17 2S 0.00105 -0.00440 0.00000 0.19923 -0.07975 18 3PX 0.00000 0.00000 0.01240 0.00000 0.00000 19 3PY 0.00719 -0.01392 0.00000 -0.00703 0.00847 20 3PZ -0.00448 0.00914 0.00000 0.00643 0.01647 21 3 H 1S -0.04916 0.10200 -0.23425 -0.13525 -0.10176 22 2S 0.00105 -0.00440 -0.17254 -0.09962 -0.07975 23 3PX -0.00622 0.01205 -0.00217 -0.00842 -0.00733 24 3PY -0.00359 0.00696 -0.00842 0.00754 -0.00423 25 3PZ -0.00448 0.00914 -0.00557 -0.00322 0.01647 26 4 H 1S -0.04916 0.10200 0.23425 -0.13525 -0.10176 27 2S 0.00105 -0.00440 0.17254 -0.09962 -0.07975 28 3PX 0.00622 -0.01205 -0.00217 0.00842 0.00733 29 3PY -0.00359 0.00696 0.00842 0.00754 -0.00423 30 3PZ -0.00448 0.00914 0.00557 -0.00322 0.01647 6 7 8 9 10 6 3S 0.57555 7 3PX 0.00000 0.10587 8 3PY 0.00000 0.00000 0.10587 9 3PZ 0.27395 0.00000 0.00000 0.42343 10 4XX -0.00441 0.00000 -0.00547 0.00332 0.00054 11 4YY -0.00441 0.00000 0.00547 0.00332 -0.00002 12 4ZZ -0.03430 0.00000 0.00000 -0.03238 0.00009 13 4XY 0.00000 -0.00632 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01332 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01332 0.00000 0.00069 16 2 H 1S 0.07769 0.00000 0.13011 -0.07223 -0.00932 17 2S -0.02954 0.00000 0.09583 -0.06406 -0.00564 18 3PX 0.00000 0.00597 0.00000 0.00000 0.00000 19 3PY -0.01230 0.00000 -0.00338 0.00553 0.00047 20 3PZ 0.01493 0.00000 0.00310 0.01396 -0.00015 21 3 H 1S 0.07769 -0.11268 -0.06506 -0.07223 0.00077 22 2S -0.02954 -0.08300 -0.04792 -0.06406 0.00179 23 3PX 0.01066 -0.00105 -0.00405 -0.00479 -0.00005 24 3PY 0.00615 -0.00405 0.00363 -0.00276 -0.00034 25 3PZ 0.01493 -0.00268 -0.00155 0.01396 0.00009 26 4 H 1S 0.07769 0.11268 -0.06506 -0.07223 0.00077 27 2S -0.02954 0.08300 -0.04792 -0.06406 0.00179 28 3PX -0.01066 -0.00105 0.00405 0.00479 0.00005 29 3PY 0.00615 0.00405 0.00363 -0.00276 -0.00034 30 3PZ 0.01493 0.00268 -0.00155 0.01396 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00305 13 4XY 0.00000 0.00000 0.00038 14 4XZ 0.00000 0.00000 0.00079 0.00168 15 4YZ -0.00069 0.00000 0.00000 0.00000 0.00168 16 2 H 1S 0.00413 0.00137 0.00000 0.00000 -0.01637 17 2S 0.00426 0.00451 0.00000 0.00000 -0.01206 18 3PX 0.00000 0.00000 -0.00036 -0.00075 0.00000 19 3PY 0.00012 0.00010 0.00000 0.00000 0.00043 20 3PZ 0.00017 -0.00126 0.00000 0.00000 -0.00039 21 3 H 1S -0.00596 0.00137 0.00673 0.01418 0.00818 22 2S -0.00317 0.00451 0.00495 0.01044 0.00603 23 3PX -0.00047 -0.00009 0.00006 0.00013 0.00051 24 3PY 0.00004 -0.00005 0.00024 0.00051 -0.00046 25 3PZ -0.00007 -0.00126 0.00016 0.00034 0.00019 26 4 H 1S -0.00596 0.00137 -0.00673 -0.01418 0.00818 27 2S -0.00317 0.00451 -0.00495 -0.01044 0.00603 28 3PX 0.00047 0.00009 0.00006 0.00013 -0.00051 29 3PY 0.00004 -0.00005 -0.00024 -0.00051 -0.00046 30 3PZ -0.00007 -0.00126 -0.00016 -0.00034 0.00019 16 17 18 19 20 16 2 H 1S 0.21110 17 2S 0.13243 0.09680 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.01006 -0.00437 0.00000 0.00081 20 3PZ 0.00327 0.00087 0.00000 -0.00015 0.00064 21 3 H 1S -0.02876 -0.04424 -0.00635 -0.00383 -0.00244 22 2S -0.04424 -0.03333 -0.00468 0.00022 -0.00334 23 3PX 0.00014 -0.00253 -0.00006 -0.00048 -0.00007 24 3PY 0.00741 0.00394 -0.00023 -0.00047 0.00013 25 3PZ -0.00244 -0.00334 -0.00015 0.00000 0.00050 26 4 H 1S -0.02876 -0.04424 0.00635 -0.00383 -0.00244 27 2S -0.04424 -0.03333 0.00468 0.00022 -0.00334 28 3PX -0.00014 0.00253 -0.00006 0.00048 0.00007 29 3PY 0.00741 0.00394 0.00023 -0.00047 0.00013 30 3PZ -0.00244 -0.00334 0.00015 0.00000 0.00050 21 22 23 24 25 21 3 H 1S 0.21110 22 2S 0.13243 0.09680 23 3PX 0.00871 0.00379 0.00069 24 3PY 0.00503 0.00219 0.00021 0.00046 25 3PZ 0.00327 0.00087 0.00013 0.00008 0.00064 26 4 H 1S -0.02876 -0.04424 0.00649 -0.00359 -0.00244 27 2S -0.04424 -0.03333 0.00215 -0.00416 -0.00334 28 3PX -0.00649 -0.00215 -0.00067 -0.00013 -0.00008 29 3PY -0.00359 -0.00416 0.00013 0.00015 -0.00013 30 3PZ -0.00244 -0.00334 0.00008 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21110 27 2S 0.13243 0.09680 28 3PX -0.00871 -0.00379 0.00069 29 3PY 0.00503 0.00219 -0.00021 0.00046 30 3PZ 0.00327 0.00087 -0.00013 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06258 2 2S -0.02701 0.39790 3 2PX 0.00000 0.00000 0.45756 4 2PY 0.00000 0.00000 0.00000 0.45756 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.64009 6 3S -0.03591 0.35030 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11429 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11429 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26939 10 4XX -0.00066 -0.00381 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00381 0.00000 0.00000 0.00000 12 4ZZ -0.00031 -0.01359 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00167 0.02633 0.00000 0.08126 0.01243 17 2S 0.00008 -0.00186 0.00000 0.03596 0.00585 18 3PX 0.00000 0.00000 0.00183 0.00000 0.00000 19 3PY -0.00035 0.00413 0.00000 0.00216 0.00157 20 3PZ -0.00009 0.00110 0.00000 0.00119 0.00119 21 3 H 1S -0.00167 0.02633 0.06094 0.02031 0.01243 22 2S 0.00008 -0.00186 0.02697 0.00899 0.00585 23 3PX -0.00026 0.00310 0.00042 0.00166 0.00117 24 3PY -0.00009 0.00103 0.00166 0.00025 0.00039 25 3PZ -0.00009 0.00110 0.00089 0.00030 0.00119 26 4 H 1S -0.00167 0.02633 0.06094 0.02031 0.01243 27 2S 0.00008 -0.00186 0.02697 0.00899 0.00585 28 3PX -0.00026 0.00310 0.00042 0.00166 0.00117 29 3PY -0.00009 0.00103 0.00166 0.00025 0.00039 30 3PZ -0.00009 0.00110 0.00089 0.00030 0.00119 6 7 8 9 10 6 3S 0.57555 7 3PX 0.00000 0.10587 8 3PY 0.00000 0.00000 0.10587 9 3PZ 0.00000 0.00000 0.00000 0.42343 10 4XX -0.00295 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00295 0.00000 0.00000 0.00000 -0.00001 12 4ZZ -0.02299 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03151 0.00000 0.06670 0.01505 -0.00134 17 2S -0.02075 0.00000 0.04774 0.01297 -0.00213 18 3PX 0.00000 0.00144 0.00000 0.00000 0.00000 19 3PY 0.00243 0.00000 0.00011 0.00061 -0.00006 20 3PZ 0.00120 0.00000 0.00034 0.00273 -0.00001 21 3 H 1S 0.03151 0.05002 0.01667 0.01505 0.00029 22 2S -0.02075 0.03581 0.01194 0.01297 0.00076 23 3PX 0.00182 -0.00004 0.00048 0.00046 -0.00001 24 3PY 0.00061 0.00048 0.00063 0.00015 -0.00009 25 3PZ 0.00120 0.00026 0.00009 0.00273 0.00002 26 4 H 1S 0.03151 0.05002 0.01667 0.01505 0.00029 27 2S -0.02075 0.03581 0.01194 0.01297 0.00076 28 3PX 0.00182 -0.00004 0.00048 0.00046 -0.00001 29 3PY 0.00061 0.00048 0.00063 0.00015 -0.00009 30 3PZ 0.00120 0.00026 0.00009 0.00273 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00305 13 4XY 0.00000 0.00000 0.00038 14 4XZ 0.00000 0.00000 0.00000 0.00168 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00168 16 2 H 1S 0.00190 0.00027 0.00000 0.00000 0.00364 17 2S 0.00189 0.00175 0.00000 0.00000 0.00055 18 3PX 0.00000 0.00000 -0.00011 0.00010 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00132 0.00027 0.00159 0.00273 0.00091 22 2S -0.00125 0.00175 0.00024 0.00041 0.00014 23 3PX -0.00011 -0.00002 0.00001 0.00002 0.00008 24 3PY 0.00000 -0.00001 -0.00002 0.00008 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00132 0.00027 0.00159 0.00273 0.00091 27 2S -0.00125 0.00175 0.00024 0.00041 0.00014 28 3PX -0.00011 -0.00002 0.00001 0.00002 0.00008 29 3PY 0.00000 -0.00001 -0.00002 0.00008 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21110 17 2S 0.08718 0.09680 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00834 0.00012 0.00013 0.00000 22 2S -0.00834 -0.01546 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00025 0.00040 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00834 0.00012 0.00013 0.00000 27 2S -0.00834 -0.01546 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00025 0.00040 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21110 22 2S 0.08718 0.09680 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00834 0.00026 0.00000 0.00000 27 2S -0.00834 -0.01546 0.00025 0.00000 0.00000 28 3PX 0.00026 0.00025 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21110 27 2S 0.08718 0.09680 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99195 2 2S 0.78909 3 2PX 0.75546 4 2PY 0.75546 5 2PZ 0.97258 6 3S 0.90420 7 3PX 0.39465 8 3PY 0.39465 9 3PZ 0.78694 10 4XX -0.00845 11 4YY -0.00845 12 4ZZ -0.02757 13 4XY 0.00398 14 4XZ 0.00818 15 4YZ 0.00818 16 2 H 1S 0.51628 17 2S 0.21895 18 3PX 0.00440 19 3PY 0.01173 20 3PZ 0.00836 21 3 H 1S 0.51628 22 2S 0.21895 23 3PX 0.00990 24 3PY 0.00623 25 3PZ 0.00836 26 4 H 1S 0.51628 27 2S 0.21895 28 3PX 0.00990 29 3PY 0.00623 30 3PZ 0.00836 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.701606 0.339748 0.339748 0.339748 2 H 0.339748 0.484035 -0.032033 -0.032033 3 H 0.339748 -0.032033 0.484035 -0.032033 4 H 0.339748 -0.032033 -0.032033 0.484035 Mulliken charges: 1 1 N -0.720849 2 H 0.240283 3 H 0.240283 4 H 0.240283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8000 Tot= 1.8000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1143 YY= -6.1143 ZZ= -8.7585 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8814 YY= 0.8814 ZZ= -1.7628 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7969 ZZZ= -1.5702 XYY= 0.0000 XXY= -0.7969 XXZ= -0.8340 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8340 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6801 YYYY= -9.6801 ZZZZ= -9.6430 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3087 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2267 XXZZ= -3.2762 YYZZ= -3.2762 XXYZ= 0.3087 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.188778151339D+01 E-N=-1.556558340105D+02 KE= 5.603837153842D+01 Symmetry A' KE= 5.342076068687D+01 Symmetry A" KE= 2.617610851557D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.304807 21.960716 2 (A1)--O -0.842543 1.814868 3 (E)--O -0.451148 1.308805 4 (E)--O -0.451148 1.308805 5 (A1)--O -0.250405 1.625991 6 (A1)--V 0.080292 1.028181 7 (E)--V 0.169730 1.052185 8 (E)--V 0.169730 1.052185 9 (E)--V 0.680675 1.655694 10 (E)--V 0.680675 1.655694 11 (A1)--V 0.714915 2.713477 12 (E)--V 0.876073 2.903150 13 (E)--V 0.876073 2.903150 14 (A1)--V 0.878711 2.569351 15 (A1)--V 1.126464 2.047432 16 (E)--V 1.422032 2.415725 17 (E)--V 1.422032 2.415725 18 (A1)--V 1.844513 2.883935 19 (A2)--V 2.087642 2.915500 20 (E)--V 2.230638 3.240871 21 (E)--V 2.230638 3.240871 22 (E)--V 2.360050 3.401117 23 (E)--V 2.360050 3.401117 24 (A1)--V 2.770617 3.701370 25 (E)--V 2.958041 3.931433 26 (E)--V 2.958041 3.931433 27 (A1)--V 3.203753 5.762831 28 (E)--V 3.423695 5.352955 29 (E)--V 3.423695 5.352955 30 (A1)--V 3.910326 8.799461 Total kinetic energy from orbitals= 5.603837153843D+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 Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16845 2 N 1 S Val( 2S) 1.52647 -0.57470 3 N 1 S Ryd( 3S) 0.00041 1.19783 4 N 1 S Ryd( 4S) 0.00000 3.73464 5 N 1 px Val( 2p) 1.37323 -0.16254 6 N 1 px Ryd( 3p) 0.00159 0.77712 7 N 1 py Val( 2p) 1.37323 -0.16254 8 N 1 py Ryd( 3p) 0.00159 0.77712 9 N 1 pz Val( 2p) 1.84229 -0.21354 10 N 1 pz Ryd( 3p) 0.00520 0.73361 11 N 1 dxy Ryd( 3d) 0.00017 2.42770 12 N 1 dxz Ryd( 3d) 0.00154 2.27518 13 N 1 dyz Ryd( 3d) 0.00154 2.27518 14 N 1 dx2y2 Ryd( 3d) 0.00017 2.42770 15 N 1 dz2 Ryd( 3d) 0.00185 2.09183 16 H 2 S Val( 1S) 0.62125 0.13770 17 H 2 S Ryd( 2S) 0.00089 0.57618 18 H 2 px Ryd( 2p) 0.00032 2.32356 19 H 2 py Ryd( 2p) 0.00053 2.94040 20 H 2 pz Ryd( 2p) 0.00065 2.39647 21 H 3 S Val( 1S) 0.62125 0.13770 22 H 3 S Ryd( 2S) 0.00089 0.57618 23 H 3 px Ryd( 2p) 0.00048 2.78619 24 H 3 py Ryd( 2p) 0.00037 2.47777 25 H 3 pz Ryd( 2p) 0.00065 2.39647 26 H 4 S Val( 1S) 0.62125 0.13770 27 H 4 S Ryd( 2S) 0.00089 0.57618 28 H 4 px Ryd( 2p) 0.00048 2.78619 29 H 4 py Ryd( 2p) 0.00037 2.47777 30 H 4 pz Ryd( 2p) 0.00065 2.39647 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12908 1.99982 6.11522 0.01405 8.12908 H 2 0.37636 0.00000 0.62125 0.00239 0.62364 H 3 0.37636 0.00000 0.62125 0.00239 0.62364 H 4 0.37636 0.00000 0.62125 0.00239 0.62364 ======================================================================= * Total * 0.00000 1.99982 7.97897 0.02121 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97897 ( 99.7372% of 8) Natural Minimal Basis 9.97879 ( 99.7879% of 10) Natural Rydberg Basis 0.02121 ( 0.2121% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.59)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 9.99448 0.00552 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99467 ( 99.933% of 8) ================== ============================ Total Lewis 9.99448 ( 99.945% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00551 ( 0.055% of 10) ================== ============================ Total non-Lewis 0.00552 ( 0.055% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99914) BD ( 1) N 1 - H 2 ( 68.90%) 0.8300* N 1 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.08%) 0.0001 0.5032 0.0055 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2830 0.0047 0.0000 0.0000 -0.0273 -0.0090 0.0005 ( 31.10%) 0.5577* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0001 0.0000 -0.0290 0.0068 2. (1.99914) BD ( 1) N 1 - H 3 ( 68.90%) 0.8300* N 1 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.08%) 0.0001 0.5032 0.0055 0.0000 -0.7063 -0.0240 -0.4078 -0.0139 -0.2830 0.0047 0.0078 0.0237 0.0137 0.0045 0.0005 ( 31.10%) 0.5577* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0001 0.0251 0.0145 0.0068 3. (1.99914) BD ( 1) N 1 - H 4 ( 68.90%) 0.8300* N 1 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.08%) 0.0001 0.5032 0.0055 0.0000 0.7063 0.0240 -0.4078 -0.0139 -0.2830 0.0047 -0.0078 -0.0237 0.0137 0.0045 0.0005 ( 31.10%) 0.5577* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 -0.0001 -0.0251 0.0145 0.0068 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. (1.99725) LP ( 1) N 1 s( 24.00%)p 3.16( 75.90%)d 0.00( 0.09%) 0.0001 0.4898 -0.0118 0.0000 0.0000 0.0000 0.0000 0.0000 0.8698 -0.0506 0.0000 0.0000 0.0000 0.0000 -0.0304 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( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 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 3.64( 0.07%)d99.99( 99.91%) 16. (0.00109) RY*( 1) H 2 s( 70.19%)p 0.42( 29.81%) 0.0039 0.8378 0.0000 0.0055 -0.5459 17. (0.00043) RY*( 2) H 2 s( 29.11%)p 2.43( 70.89%) -0.0014 0.5396 0.0000 0.1446 0.8294 18. (0.00032) 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( 0.78%)p99.99( 99.22%) 20. (0.00109) RY*( 1) H 3 s( 70.19%)p 0.42( 29.81%) 0.0039 0.8378 -0.0047 -0.0027 -0.5459 21. (0.00043) RY*( 2) H 3 s( 29.11%)p 2.43( 70.89%) -0.0014 0.5396 -0.1252 -0.0723 0.8294 22. (0.00032) 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( 0.78%)p99.99( 99.22%) 24. (0.00109) RY*( 1) H 4 s( 70.19%)p 0.42( 29.81%) 0.0039 0.8378 0.0047 -0.0027 -0.5459 25. (0.00043) RY*( 2) H 4 s( 29.11%)p 2.43( 70.89%) -0.0014 0.5396 0.1252 -0.0723 0.8294 26. (0.00032) 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( 0.78%)p99.99( 99.22%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.10%) 0.5577* N 1 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.08%) ( 68.90%) -0.8300* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.10%) 0.5577* N 1 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.08%) ( 68.90%) -0.8300* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.10%) 0.5577* N 1 s( 25.32%)p 2.95( 74.59%)d 0.00( 0.08%) ( 68.90%) -0.8300* 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 2 112.1 90.0 108.3 90.0 3.9 -- -- -- 2. BD ( 1) N 1 - H 3 112.1 210.0 108.3 210.0 3.9 -- -- -- 3. BD ( 1) N 1 - H 4 112.1 330.0 108.3 330.0 3.9 -- -- -- 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 1.02 1.47 0.035 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.66 2.11 0.033 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.02 1.47 0.035 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.66 2.11 0.033 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.02 1.47 0.035 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.66 2.11 0.033 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99914 -0.60499 2. BD ( 1) N 1 - H 3 1.99914 -0.60499 3. BD ( 1) N 1 - H 4 1.99914 -0.60499 4. CR ( 1) N 1 1.99982 -14.16806 5. LP ( 1) N 1 1.99725 -0.31087 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.19746 7. RY*( 2) N 1 0.00000 3.73464 8. RY*( 3) N 1 0.00000 0.77483 9. RY*( 4) N 1 0.00000 0.77483 10. RY*( 5) N 1 0.00000 0.73615 11. RY*( 6) N 1 0.00000 2.42557 12. RY*( 7) N 1 0.00000 2.27170 13. RY*( 8) N 1 0.00000 2.27147 14. RY*( 9) N 1 0.00000 2.42580 15. RY*( 10) N 1 0.00000 2.09303 16. RY*( 1) H 2 0.00109 1.15794 17. RY*( 2) H 2 0.00043 1.79982 18. RY*( 3) H 2 0.00032 2.32356 19. RY*( 4) H 2 0.00000 2.94663 20. RY*( 1) H 3 0.00109 1.15794 21. RY*( 2) H 3 0.00043 1.79982 22. RY*( 3) H 3 0.00032 2.32356 23. RY*( 4) H 3 0.00000 2.94663 24. RY*( 1) H 4 0.00109 1.15794 25. RY*( 2) H 4 0.00043 1.79982 26. RY*( 3) H 4 0.00032 2.32356 27. RY*( 4) H 4 0.00000 2.94663 28. BD*( 1) N 1 - H 2 0.00000 0.48787 29. BD*( 1) N 1 - H 3 0.00000 0.48787 30. BD*( 1) N 1 - H 4 0.00000 0.48787 ------------------------------- Total Lewis 9.99448 ( 99.9448%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00551 ( 0.0551%) ------------------------------- 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 0.000000000 -0.001920057 2 1 -0.001267508 0.000731796 0.000640019 3 1 0.001267508 0.000731796 0.000640019 4 1 0.000000000 -0.001463592 0.000640019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920057 RMS 0.000972188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001523475 RMS 0.001169757 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 0.44654 R2 0.00000 0.44654 R3 0.00000 0.00000 0.44654 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 0.00790 ITU= 0 Eigenvalues --- 0.06373 0.16000 0.16000 0.44654 0.44654 Eigenvalues --- 0.44654 RFO step: Lambda=-7.94504204D-05 EMin= 6.37341754D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00892161 RMS(Int)= 0.00013717 Iteration 2 RMS(Cart)= 0.00007721 RMS(Int)= 0.00010880 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010880 ClnCor: largest displacement from symmetrization is 3.63D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92380 -0.00111 0.00000 -0.00250 -0.00240 1.92140 R2 1.92380 -0.00111 0.00000 -0.00250 -0.00240 1.92140 R3 1.92380 -0.00111 0.00000 -0.00250 -0.00240 1.92140 A1 1.86216 -0.00028 0.00000 -0.01123 -0.01184 1.85032 A2 1.86216 -0.00131 0.00000 -0.01204 -0.01184 1.85032 A3 1.86216 -0.00131 0.00000 -0.01204 -0.01184 1.85032 D1 -1.98563 0.00152 0.00000 0.02387 0.02393 -1.96170 Item Value Threshold Converged? Maximum Force 0.001523 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.013648 0.001800 NO RMS Displacement 0.008891 0.001200 NO Predicted change in Energy=-3.910332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.122239 2 1 0 0.812105 -0.468869 0.270765 3 1 0 -0.812105 -0.468869 0.270765 4 1 0 0.000000 0.937738 0.270765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016761 0.000000 3 H 1.016761 1.624209 0.000000 4 H 1.016761 1.624209 1.624209 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 0.117901 2 1 0 0.000000 0.937738 -0.275102 3 1 0 -0.812105 -0.468869 -0.275102 4 1 0 0.812105 -0.468869 -0.275102 --------------------------------------------------------------------- Rotational constants (GHZ): 294.9556945 294.9556945 190.0851114 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 11.9069460247 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: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\1styearlab\MengyuanWang-NH3_optf_pop.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=993785. 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) = -56.5577632296 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 -0.001518368 2 1 0.000488131 -0.000281822 0.000506123 3 1 -0.000488131 -0.000281822 0.000506123 4 1 0.000000000 0.000563645 0.000506123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518368 RMS 0.000579296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715467 RMS 0.000509091 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-05 DEPred=-3.91D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-02 DXNew= 5.0454D-01 9.5376D-02 Trust test= 1.15D+00 RLast= 3.18D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48094 R2 0.03440 0.48094 R3 0.03440 0.03440 0.48094 A1 -0.01989 -0.01989 -0.01989 0.11552 A2 0.00177 0.00177 0.00177 -0.04199 0.13012 A3 0.00177 0.00177 0.00177 -0.04199 -0.02988 D1 -0.02947 -0.02947 -0.02947 0.00082 -0.01338 A3 D1 A3 0.13012 D1 -0.01338 0.02843 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04708 0.15356 0.16000 0.44654 0.44654 Eigenvalues --- 0.55176 RFO step: Lambda=-7.14489165D-06 EMin= 4.70812734D-02 Quartic linear search produced a step of 0.14486. Iteration 1 RMS(Cart)= 0.00244492 RMS(Int)= 0.00002958 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00002739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002739 ClnCor: largest displacement from symmetrization is 5.32D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92140 0.00072 -0.00035 0.00196 0.00163 1.92303 R2 1.92140 0.00072 -0.00035 0.00196 0.00163 1.92303 R3 1.92140 0.00072 -0.00035 0.00196 0.00163 1.92303 A1 1.85032 -0.00007 -0.00172 -0.00222 -0.00405 1.84627 A2 1.85032 -0.00029 -0.00172 -0.00236 -0.00405 1.84627 A3 1.85032 -0.00029 -0.00172 -0.00236 -0.00405 1.84627 D1 -1.96170 0.00032 0.00347 0.00452 0.00798 -1.95372 Item Value Threshold Converged? Maximum Force 0.000715 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.005300 0.001800 NO RMS Displacement 0.002443 0.001200 NO Predicted change in Energy=-4.382149D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.125044 2 1 0 0.811551 -0.468549 0.271697 3 1 0 -0.811551 -0.468549 0.271697 4 1 0 0.000000 0.937099 0.271697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017623 0.000000 3 H 1.017623 1.623102 0.000000 4 H 1.017623 1.623102 1.623102 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 0.119022 2 1 0 0.000000 0.937099 -0.277719 3 1 0 -0.811551 -0.468549 -0.277719 4 1 0 0.811551 -0.468549 -0.277719 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0070608 294.0070608 190.3444288 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 11.8983544266 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: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\1styearlab\MengyuanWang-NH3_optf_pop.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=993785. 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) = -56.5577684457 A.U. after 7 cycles NFock= 7 Conv=0.10D-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 -0.000355697 2 1 0.000189274 -0.000109277 0.000118566 3 1 -0.000189274 -0.000109277 0.000118566 4 1 0.000000000 0.000218555 0.000118566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355697 RMS 0.000161243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247486 RMS 0.000163158 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.22D-06 DEPred=-4.38D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 5.0454D-01 3.2983D-02 Trust test= 1.19D+00 RLast= 1.10D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45855 R2 0.01202 0.45855 R3 0.01202 0.01202 0.45855 A1 -0.00899 -0.00899 -0.00899 0.11068 A2 0.01298 0.01298 0.01298 -0.04902 0.12701 A3 0.01298 0.01298 0.01298 -0.04902 -0.03299 D1 -0.03125 -0.03125 -0.03125 0.00451 -0.01805 A3 D1 A3 0.12701 D1 -0.01805 0.03977 ITU= 1 1 0 Eigenvalues --- 0.04558 0.15288 0.16000 0.44654 0.44654 Eigenvalues --- 0.49038 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.96436895D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24471 -0.24471 Iteration 1 RMS(Cart)= 0.00045537 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000329 ClnCor: largest displacement from symmetrization is 8.14D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92303 0.00025 0.00040 0.00023 0.00063 1.92366 R2 1.92303 0.00025 0.00040 0.00023 0.00063 1.92366 R3 1.92303 0.00025 0.00040 0.00023 0.00063 1.92366 A1 1.84627 -0.00001 -0.00099 0.00028 -0.00072 1.84555 A2 1.84627 -0.00003 -0.00099 0.00028 -0.00072 1.84555 A3 1.84627 -0.00003 -0.00099 0.00028 -0.00072 1.84555 D1 -1.95372 0.00003 0.00195 -0.00055 0.00140 -1.95232 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.001033 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-2.775728D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0176 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0176 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 105.7834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7834 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7834 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.9397 -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 -0.125044 2 1 0 0.811551 -0.468549 0.271697 3 1 0 -0.811551 -0.468549 0.271697 4 1 0 0.000000 0.937099 0.271697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017623 0.000000 3 H 1.017623 1.623102 0.000000 4 H 1.017623 1.623102 1.623102 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 0.119022 2 1 0 0.000000 0.937099 -0.277719 3 1 0 -0.811551 -0.468549 -0.277719 4 1 0 0.811551 -0.468549 -0.277719 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0070608 294.0070608 190.3444288 ********************************************************************** 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 -- -14.30554 -0.84472 -0.45043 -0.45043 -0.25307 Alpha virt. eigenvalues -- 0.07996 0.16936 0.16936 0.67855 0.67855 Alpha virt. eigenvalues -- 0.71440 0.87577 0.87577 0.88563 1.13348 Alpha virt. eigenvalues -- 1.41890 1.41890 1.83132 2.09378 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34740 2.34740 2.79220 2.95170 Alpha virt. eigenvalues -- 2.95170 3.19970 3.42925 3.42925 3.90511 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30554 -0.84472 -0.45043 -0.45043 -0.25307 1 1 N 1S 0.99274 -0.20029 0.00000 0.00000 -0.07642 2 2S 0.03460 0.41530 0.00000 0.00000 0.16169 3 2PX 0.00000 0.00000 0.00000 0.47882 0.00000 4 2PY 0.00000 0.00000 0.47882 0.00000 0.00000 5 2PZ -0.00146 -0.10792 0.00000 0.00000 0.55327 6 3S 0.00386 0.41225 0.00000 0.00000 0.35199 7 3PX 0.00000 0.00000 0.00000 0.23038 0.00000 8 3PY 0.00000 0.00000 0.23038 0.00000 0.00000 9 3PZ 0.00028 -0.04816 0.00000 0.00000 0.45287 10 4XX -0.00795 -0.00785 -0.01179 0.00000 0.00276 11 4YY -0.00795 -0.00785 0.01179 0.00000 0.00276 12 4ZZ -0.00810 -0.01072 0.00000 0.00000 -0.03757 13 4XY 0.00000 0.00000 0.00000 -0.01362 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02980 0.00000 15 4YZ 0.00000 0.00000 -0.02980 0.00000 0.00000 16 2 H 1S 0.00011 0.14709 0.28245 0.00000 -0.06569 17 2S -0.00042 0.02020 0.20964 0.00000 -0.06976 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01835 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00521 0.00687 0.00000 0.01564 21 3 H 1S 0.00011 0.14709 -0.14123 -0.24461 -0.06569 22 2S -0.00042 0.02020 -0.10482 -0.18155 -0.06976 23 3PX -0.00021 0.01589 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00521 -0.00343 -0.00595 0.01564 26 4 H 1S 0.00011 0.14709 -0.14123 0.24461 -0.06569 27 2S -0.00042 0.02020 -0.10482 0.18155 -0.06976 28 3PX 0.00021 -0.01589 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00521 -0.00343 0.00595 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07996 0.16936 0.16936 0.67855 0.67855 1 1 N 1S -0.12783 0.00000 0.00000 0.00000 0.00000 2 2S 0.16743 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41583 0.00000 -0.34656 0.00000 4 2PY 0.00000 0.00000 -0.41583 0.00000 -0.34656 5 2PZ -0.19570 0.00000 0.00000 0.00000 0.00000 6 3S 1.81178 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00291 0.00000 1.08924 0.00000 8 3PY 0.00000 0.00000 -1.00291 0.00000 1.08924 9 3PZ -0.47313 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04057 0.00000 -0.00621 0.00000 0.11802 11 4YY -0.04057 0.00000 0.00621 0.00000 -0.11802 12 4ZZ -0.03146 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00717 0.00000 0.13628 0.00000 14 4XZ 0.00000 -0.01450 0.00000 0.08614 0.00000 15 4YZ 0.00000 0.00000 0.01450 0.00000 0.08614 16 2 H 1S -0.05310 0.00000 0.10295 0.00000 -0.77110 17 2S -0.91807 0.00000 1.63304 0.00000 0.14876 18 3PX 0.00000 0.00805 0.00000 0.05416 0.00000 19 3PY -0.00816 0.00000 0.00012 0.00000 0.00829 20 3PZ 0.00265 0.00000 -0.00537 0.00000 0.01596 21 3 H 1S -0.05310 0.08916 -0.05148 0.66779 0.38555 22 2S -0.91807 1.41426 -0.81652 -0.12883 -0.07438 23 3PX 0.00706 0.00192 0.00354 0.01976 -0.01986 24 3PY 0.00408 -0.00354 -0.00601 -0.01986 0.04269 25 3PZ 0.00265 -0.00465 0.00269 -0.01382 -0.00798 26 4 H 1S -0.05310 -0.08916 -0.05148 -0.66779 0.38555 27 2S -0.91807 -1.41426 -0.81652 0.12883 -0.07438 28 3PX -0.00706 0.00192 -0.00354 0.01976 0.01986 29 3PY 0.00408 0.00354 -0.00601 0.01986 0.04269 30 3PZ 0.00265 0.00465 0.00269 0.01382 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71440 0.87577 0.87577 0.88563 1.13348 1 1 N 1S 0.01153 0.00000 0.00000 0.06802 -0.07912 2 2S -0.12800 0.00000 0.00000 -0.67562 -1.50005 3 2PX 0.00000 -0.88727 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88727 0.00000 0.00000 5 2PZ -0.96692 0.00000 0.00000 0.07979 0.15947 6 3S -0.16731 0.00000 0.00000 1.06190 3.95242 7 3PX 0.00000 1.54929 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54929 0.00000 0.00000 9 3PZ 1.13525 0.00000 0.00000 0.05531 -0.74630 10 4XX -0.08148 0.00000 0.14637 0.05974 -0.37762 11 4YY -0.08148 0.00000 -0.14637 0.05974 -0.37762 12 4ZZ -0.04332 0.00000 0.00000 -0.21490 -0.04314 13 4XY 0.00000 -0.16902 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12874 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12874 0.00000 0.00000 16 2 H 1S 0.00383 0.00000 -0.46197 0.64665 -0.30179 17 2S 0.20493 0.00000 1.58535 -0.58518 -0.78102 18 3PX 0.00000 -0.03644 0.00000 0.00000 0.00000 19 3PY -0.05274 0.00000 -0.14814 0.11207 -0.01852 20 3PZ 0.00860 0.00000 0.07696 0.01081 -0.08677 21 3 H 1S 0.00383 -0.40008 0.23099 0.64665 -0.30179 22 2S 0.20493 1.37295 -0.79268 -0.58518 -0.78102 23 3PX 0.04567 0.10199 -0.07993 -0.09705 0.01603 24 3PY 0.02637 0.07993 -0.00970 -0.05603 0.00926 25 3PZ 0.00860 0.06665 -0.03848 0.01081 -0.08677 26 4 H 1S 0.00383 0.40008 0.23099 0.64665 -0.30179 27 2S 0.20493 -1.37295 -0.79268 -0.58518 -0.78102 28 3PX -0.04567 0.10199 0.07993 0.09705 -0.01603 29 3PY 0.02637 -0.07993 -0.00970 -0.05603 0.00926 30 3PZ 0.00860 -0.06665 -0.03848 0.01081 -0.08677 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41890 1.41890 1.83132 2.09378 2.24221 1 1 N 1S 0.00000 0.00000 -0.06530 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65000 0.00000 0.00000 3 2PX 0.01938 0.00000 0.00000 0.00000 -0.15829 4 2PY 0.00000 0.01938 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01903 0.00000 0.00000 6 3S 0.00000 0.00000 1.92912 0.00000 0.00000 7 3PX 0.15548 0.00000 0.00000 0.00000 0.69308 8 3PY 0.00000 0.15548 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68130 0.00000 0.00000 10 4XX 0.00000 -0.35735 0.25701 0.00000 0.00000 11 4YY 0.00000 0.35735 0.25701 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87806 0.00000 0.00000 13 4XY -0.41263 0.00000 0.00000 0.00000 -0.44885 14 4XZ 0.51818 0.00000 0.00000 0.00000 -0.22556 15 4YZ 0.00000 0.51818 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07442 -0.47186 0.00000 0.00000 17 2S 0.00000 -0.02772 -0.28003 0.00000 0.00000 18 3PX -0.27474 0.00000 0.00000 0.58771 -0.34648 19 3PY 0.00000 0.10253 0.00632 0.00000 0.00000 20 3PZ 0.00000 0.27003 0.22813 0.00000 0.00000 21 3 H 1S 0.06445 0.03721 -0.47186 0.00000 0.45322 22 2S 0.02401 0.01386 -0.28003 0.00000 0.00554 23 3PX 0.00821 0.16336 -0.00547 -0.29386 -0.43995 24 3PY 0.16336 -0.18042 -0.00316 0.50897 -0.05397 25 3PZ -0.23385 -0.13501 0.22813 0.00000 0.30783 26 4 H 1S -0.06445 0.03721 -0.47186 0.00000 -0.45322 27 2S -0.02401 0.01386 -0.28003 0.00000 -0.00554 28 3PX 0.00821 -0.16336 0.00547 -0.29386 -0.43995 29 3PY -0.16336 -0.18042 -0.00316 -0.50897 0.05397 30 3PZ 0.23385 -0.13501 0.22813 0.00000 -0.30783 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24221 2.34740 2.34740 2.79220 2.95170 1 1 N 1S 0.00000 0.00000 0.00000 0.00263 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15431 0.00000 3 2PX 0.00000 0.00000 0.17600 0.00000 0.00000 4 2PY -0.15829 0.17600 0.00000 0.00000 -0.03568 5 2PZ 0.00000 0.00000 0.00000 -0.10064 0.00000 6 3S 0.00000 0.00000 0.00000 0.40809 0.00000 7 3PX 0.00000 0.00000 0.06049 0.00000 0.00000 8 3PY 0.69308 0.06049 0.00000 0.00000 0.37394 9 3PZ 0.00000 0.00000 0.00000 -0.50814 0.00000 10 4XX -0.38871 0.34923 0.00000 -0.29345 0.65713 11 4YY 0.38871 -0.34923 0.00000 -0.29345 -0.65713 12 4ZZ 0.00000 0.00000 0.00000 0.76652 0.00000 13 4XY 0.00000 0.00000 0.40326 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.59036 0.00000 0.00000 15 4YZ -0.22556 0.59036 0.00000 0.00000 -0.56715 16 2 H 1S -0.52334 0.34271 0.00000 -0.07299 -0.00850 17 2S -0.00640 -0.27313 0.00000 -0.12514 -0.15642 18 3PX 0.00000 0.00000 -0.30532 0.00000 0.00000 19 3PY -0.47111 0.03956 0.00000 0.30783 0.10160 20 3PZ -0.35545 -0.58794 0.00000 0.56273 0.38697 21 3 H 1S 0.26167 -0.17135 -0.29679 -0.07299 0.00425 22 2S 0.00320 0.13656 0.23654 -0.12514 0.07821 23 3PX -0.05397 0.14934 -0.04666 -0.26659 0.38744 24 3PY -0.37763 -0.21910 0.14934 -0.15392 -0.56947 25 3PZ 0.17772 0.29397 0.50918 0.56273 -0.19348 26 4 H 1S 0.26167 -0.17135 0.29679 -0.07299 0.00425 27 2S 0.00320 0.13656 -0.23654 -0.12514 0.07821 28 3PX 0.05397 -0.14934 -0.04666 0.26659 -0.38744 29 3PY -0.37763 -0.21910 -0.14934 -0.15392 -0.56947 30 3PZ 0.17772 0.29397 -0.50918 0.56273 -0.19348 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95170 3.19970 3.42925 3.42925 3.90511 1 1 N 1S 0.00000 -0.20411 0.00000 0.00000 -0.43096 2 2S 0.00000 0.72779 0.00000 0.00000 0.89534 3 2PX 0.03568 0.00000 0.84207 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.84207 0.00000 5 2PZ 0.00000 -0.41170 0.00000 0.00000 0.39033 6 3S 0.00000 2.02354 0.00000 0.00000 2.57010 7 3PX -0.37394 0.00000 0.98037 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.98037 0.00000 9 3PZ 0.00000 -0.40133 0.00000 0.00000 -0.18322 10 4XX 0.00000 -0.11253 0.00000 -0.82374 -1.76540 11 4YY 0.00000 -0.11253 0.00000 0.82374 -1.76540 12 4ZZ 0.00000 -0.70127 0.00000 0.00000 -1.34625 13 4XY -0.75879 0.00000 -0.95117 0.00000 0.00000 14 4XZ 0.56715 0.00000 -0.88870 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.88870 0.00000 16 2 H 1S 0.00000 -0.41708 0.00000 -1.04253 0.42547 17 2S 0.00000 -0.45542 0.00000 -0.64739 -0.38201 18 3PX 0.79315 0.00000 -0.08341 0.00000 0.00000 19 3PY 0.00000 0.66577 0.00000 1.10970 -0.43701 20 3PZ 0.00000 -0.28784 0.00000 -0.46368 0.25299 21 3 H 1S -0.00736 -0.41708 0.90286 0.52127 0.42547 22 2S -0.13547 -0.45542 0.56065 0.32369 -0.38201 23 3PX 0.12209 -0.57658 0.81142 0.51663 0.37846 24 3PY -0.38744 -0.33289 0.51663 0.21487 0.21851 25 3PZ 0.33512 -0.28784 0.40155 0.23184 0.25299 26 4 H 1S 0.00736 -0.41708 -0.90286 0.52127 0.42547 27 2S 0.13547 -0.45542 -0.56065 0.32369 -0.38201 28 3PX 0.12209 0.57658 0.81142 -0.51663 -0.37846 29 3PY 0.38744 -0.33289 -0.51663 0.21487 0.21851 30 3PZ -0.33512 -0.28784 -0.40155 0.23184 0.25299 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06297 2 2S -0.12236 0.39963 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ -0.04423 0.08917 0.00000 0.00000 0.63551 6 3S -0.21128 0.45650 0.00000 0.00000 0.30050 7 3PX 0.00000 0.00000 0.22062 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22062 0.00000 9 3PZ -0.04938 0.10647 0.00000 0.00000 0.51151 10 4XX -0.01306 -0.00618 0.00000 -0.01129 0.00477 11 4YY -0.01306 -0.00618 0.00000 0.01129 0.00477 12 4ZZ -0.00604 -0.02162 0.00000 0.00000 -0.03923 13 4XY 0.00000 0.00000 -0.01304 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02853 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02853 0.00000 16 2 H 1S -0.04866 0.10094 0.00000 0.27049 -0.10443 17 2S 0.00175 -0.00581 0.00000 0.20075 -0.08155 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01386 0.00000 -0.00678 0.00862 20 3PZ -0.00461 0.00938 0.00000 0.00658 0.01619 21 3 H 1S -0.04866 0.10094 -0.23425 -0.13524 -0.10443 22 2S 0.00175 -0.00581 -0.17386 -0.10038 -0.08155 23 3PX -0.00622 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00938 -0.00569 -0.00329 0.01619 26 4 H 1S -0.04866 0.10094 0.23425 -0.13524 -0.10443 27 2S 0.00175 -0.00581 0.17386 -0.10038 -0.08155 28 3PX 0.00622 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00938 0.00569 -0.00329 0.01619 6 7 8 9 10 6 3S 0.58772 7 3PX 0.00000 0.10615 8 3PY 0.00000 0.00000 0.10615 9 3PZ 0.27910 0.00000 0.00000 0.41482 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03535 0.00000 0.00000 -0.03300 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01373 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01373 0.00000 0.00070 16 2 H 1S 0.07503 0.00000 0.13014 -0.07366 -0.00933 17 2S -0.03246 0.00000 0.09659 -0.06513 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01216 0.00000 -0.00326 0.00558 0.00047 20 3PZ 0.01531 0.00000 0.00316 0.01367 -0.00016 21 3 H 1S 0.07503 -0.11271 -0.06507 -0.07366 0.00066 22 2S -0.03246 -0.08365 -0.04830 -0.06513 0.00178 23 3PX 0.01053 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01531 -0.00274 -0.00158 0.01367 0.00009 26 4 H 1S 0.07503 0.11271 -0.06507 -0.07366 0.00066 27 2S -0.03246 0.08365 -0.04830 -0.06513 0.00178 28 3PX -0.01053 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01531 0.00274 -0.00158 0.01367 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00318 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00399 0.00178 0.00000 0.00000 -0.01683 17 2S 0.00425 0.00481 0.00000 0.00000 -0.01249 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00178 0.00666 0.01458 0.00842 22 2S -0.00317 0.00481 0.00494 0.01082 0.00625 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00178 -0.00666 -0.01458 0.00842 27 2S -0.00317 0.00481 -0.00494 -0.01082 0.00625 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21146 17 2S 0.13353 0.09844 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02788 -0.04411 -0.00641 -0.00395 -0.00246 22 2S -0.04411 -0.03340 -0.00476 0.00016 -0.00341 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00404 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00341 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02788 -0.04411 0.00641 -0.00395 -0.00246 27 2S -0.04411 -0.03340 0.00476 0.00016 -0.00341 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00404 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00341 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21146 22 2S 0.13353 0.09844 23 3PX 0.00862 0.00372 0.00069 24 3PY 0.00498 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02788 -0.04411 0.00663 -0.00358 -0.00246 27 2S -0.04411 -0.03340 0.00225 -0.00420 -0.00341 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00341 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21146 27 2S 0.13353 0.09844 28 3PX -0.00862 -0.00372 0.00069 29 3PY 0.00498 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06297 2 2S -0.02719 0.39963 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63551 6 3S -0.03631 0.35402 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11456 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11456 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26562 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00166 0.02609 0.00000 0.08084 0.01321 17 2S 0.00014 -0.00246 0.00000 0.03602 0.00620 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00166 0.02609 0.06063 0.02021 0.01321 22 2S 0.00014 -0.00246 0.02702 0.00901 0.00620 23 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00166 0.02609 0.06063 0.02021 0.01321 27 2S 0.00014 -0.00246 0.02702 0.00901 0.00620 28 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58772 7 3PX 0.00000 0.10615 8 3PY 0.00000 0.00000 0.10615 9 3PZ 0.00000 0.00000 0.00000 0.41482 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02369 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03044 0.00000 0.06632 0.01589 -0.00134 17 2S -0.02281 0.00000 0.04783 0.01365 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00127 0.00000 0.00036 0.00264 -0.00001 21 3 H 1S 0.03044 0.04974 0.01658 0.01589 0.00025 22 2S -0.02281 0.03587 0.01196 0.01365 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 26 4 H 1S 0.03044 0.04974 0.01658 0.01589 0.00025 27 2S -0.02281 0.03587 0.01196 0.01365 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00318 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00182 0.00035 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00035 0.00156 0.00289 0.00096 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00035 0.00156 0.00289 0.00096 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21146 17 2S 0.08790 0.09844 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 22 2S -0.00845 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 27 2S -0.00845 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21146 22 2S 0.08790 0.09844 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00845 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21146 27 2S 0.08790 0.09844 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79152 3 2PX 0.75612 4 2PY 0.75612 5 2PZ 0.96753 6 3S 0.90946 7 3PX 0.39479 8 3PY 0.39479 9 3PZ 0.77889 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00390 14 4XZ 0.00867 15 4YZ 0.00867 16 2 H 1S 0.51692 17 2S 0.21949 18 3PX 0.00449 19 3PY 0.01166 20 3PZ 0.00838 21 3 H 1S 0.51692 22 2S 0.21949 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00838 26 4 H 1S 0.51692 27 2S 0.21949 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00838 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702692 0.338177 0.338177 0.338177 2 H 0.338177 0.487497 -0.032375 -0.032375 3 H 0.338177 -0.032375 0.487497 -0.032375 4 H 0.338177 -0.032375 -0.032375 0.487497 Mulliken charges: 1 1 N -0.717224 2 H 0.239075 3 H 0.239075 4 H 0.239075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8447 Tot= 1.8447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1571 YY= -6.1571 ZZ= -8.7230 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8553 YY= 0.8553 ZZ= -1.7106 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7691 ZZZ= -1.6131 XYY= 0.0000 XXY= -0.7691 XXZ= -0.8487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7097 YYYY= -9.7097 ZZZZ= -9.7075 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3111 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2366 XXZZ= -3.2723 YYZZ= -3.2723 XXYZ= 0.3111 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189835442662D+01 E-N=-1.556771863317D+02 KE= 5.604717551242D+01 Symmetry A' KE= 5.342637952069D+01 Symmetry A" KE= 2.620795991731D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305541 21.960759 2 (A1)--O -0.844718 1.812797 3 (E)--O -0.450430 1.310398 4 (E)--O -0.450430 1.310398 5 (A1)--O -0.253068 1.629236 6 (A1)--V 0.079961 1.023963 7 (E)--V 0.169363 1.054577 8 (E)--V 0.169363 1.054577 9 (E)--V 0.678547 1.653224 10 (E)--V 0.678547 1.653224 11 (A1)--V 0.714398 2.707877 12 (E)--V 0.875770 2.900844 13 (E)--V 0.875770 2.900844 14 (A1)--V 0.885634 2.592136 15 (A1)--V 1.133483 2.048005 16 (E)--V 1.418901 2.413443 17 (E)--V 1.418901 2.413443 18 (A1)--V 1.831320 2.870777 19 (A2)--V 2.093783 2.922732 20 (E)--V 2.242213 3.247617 21 (E)--V 2.242213 3.247617 22 (E)--V 2.347404 3.394476 23 (E)--V 2.347404 3.394476 24 (A1)--V 2.792197 3.726482 25 (E)--V 2.951698 3.925561 26 (E)--V 2.951698 3.925561 27 (A1)--V 3.199695 5.755504 28 (E)--V 3.429255 5.354399 29 (E)--V 3.429255 5.354399 30 (A1)--V 3.905106 8.819702 Total kinetic energy from orbitals= 5.604717551242D+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 Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16789 2 N 1 S Val( 2S) 1.53246 -0.57705 3 N 1 S Ryd( 3S) 0.00043 1.20836 4 N 1 S Ryd( 4S) 0.00000 3.73013 5 N 1 px Val( 2p) 1.37255 -0.16286 6 N 1 px Ryd( 3p) 0.00158 0.77567 7 N 1 py Val( 2p) 1.37255 -0.16286 8 N 1 py Ryd( 3p) 0.00158 0.77567 9 N 1 pz Val( 2p) 1.83347 -0.21385 10 N 1 pz Ryd( 3p) 0.00521 0.73491 11 N 1 dxy Ryd( 3d) 0.00016 2.41230 12 N 1 dxz Ryd( 3d) 0.00162 2.29393 13 N 1 dyz Ryd( 3d) 0.00162 2.29393 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41230 15 N 1 dz2 Ryd( 3d) 0.00193 2.08049 16 H 2 S Val( 1S) 0.62250 0.13636 17 H 2 S Ryd( 2S) 0.00093 0.57833 18 H 2 px Ryd( 2p) 0.00034 2.32025 19 H 2 py Ryd( 2p) 0.00053 2.93432 20 H 2 pz Ryd( 2p) 0.00066 2.40556 21 H 3 S Val( 1S) 0.62250 0.13636 22 H 3 S Ryd( 2S) 0.00093 0.57833 23 H 3 px Ryd( 2p) 0.00048 2.78081 24 H 3 py Ryd( 2p) 0.00039 2.47377 25 H 3 pz Ryd( 2p) 0.00066 2.40556 26 H 4 S Val( 1S) 0.62250 0.13636 27 H 4 S Ryd( 2S) 0.00093 0.57833 28 H 4 px Ryd( 2p) 0.00048 2.78081 29 H 4 py Ryd( 2p) 0.00039 2.47377 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 0.01430 8.12515 H 2 0.37505 0.00000 0.62250 0.00245 0.62495 H 3 0.37505 0.00000 0.62250 0.00245 0.62495 H 4 0.37505 0.00000 0.62250 0.00245 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 7.99448 ( 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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2905 0.0051 0.0000 0.0000 -0.0280 -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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2905 0.0051 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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2905 0.0051 -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. (1.99722) LP ( 1) N 1 s( 25.30%)p 2.95( 74.61%)d 0.00( 0.10%) 0.0001 0.5028 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8623 -0.0506 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 4.19( 0.08%)d99.99( 99.90%) 16. (0.00111) RY*( 1) H 2 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0000 0.0018 -0.5229 17. (0.00045) RY*( 2) H 2 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.0000 0.1501 0.8429 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( 0.73%)p99.99( 99.27%) 20. (0.00111) RY*( 1) H 3 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 -0.0016 -0.0009 -0.5229 21. (0.00045) RY*( 2) H 3 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 -0.1300 -0.0750 0.8429 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( 0.73%)p99.99( 99.27%) 24. (0.00111) RY*( 1) H 4 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0016 -0.0009 -0.5229 25. (0.00045) RY*( 2) H 4 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.1300 -0.0750 0.8429 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( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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 2 112.9 90.0 108.7 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.9 210.0 108.7 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.9 330.0 108.7 330.0 4.2 -- -- -- 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 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.16 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 2.16 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 2.16 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 -0.60438 2. BD ( 1) N 1 - H 3 1.99909 -0.60438 3. BD ( 1) N 1 - H 4 1.99909 -0.60438 4. CR ( 1) N 1 1.99982 -14.16749 5. LP ( 1) N 1 1.99722 -0.31720 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20800 7. RY*( 2) N 1 0.00000 3.73013 8. RY*( 3) N 1 0.00000 0.77340 9. RY*( 4) N 1 0.00000 0.77340 10. RY*( 5) N 1 0.00000 0.73744 11. RY*( 6) N 1 0.00000 2.41027 12. RY*( 7) N 1 0.00000 2.29026 13. RY*( 8) N 1 0.00000 2.29004 14. RY*( 9) N 1 0.00000 2.41049 15. RY*( 10) N 1 0.00000 2.08190 16. RY*( 1) H 2 0.00111 1.11511 17. RY*( 2) H 2 0.00045 1.84658 18. RY*( 3) H 2 0.00034 2.32025 19. RY*( 4) H 2 0.00000 2.94790 20. RY*( 1) H 3 0.00111 1.11511 21. RY*( 2) H 3 0.00045 1.84658 22. RY*( 3) H 3 0.00034 2.32025 23. RY*( 4) H 3 0.00000 2.94790 24. RY*( 1) H 4 0.00111 1.11511 25. RY*( 2) H 4 0.00045 1.84658 26. RY*( 3) H 4 0.00034 2.32025 27. RY*( 4) H 4 0.00000 2.94790 28. BD*( 1) N 1 - H 2 0.00000 0.48689 29. BD*( 1) N 1 - H 3 0.00000 0.48689 30. BD*( 1) N 1 - H 4 0.00000 0.48689 ------------------------------- 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-CHWS-111|FOpt|RB3LYP|6-31G(d,p)|H3N1|MW4015|14-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||nh3 optimisation||0,1|N,0.,0.000000001,-0.1 250437603|H,0.8115512403,-0.4685493261,0.2716971762|H,-0.8115512403,-0 .4685493261,0.2716971762|H,0.,0.9370986551,0.2716971762||Version=EM64W -G09RevD.01|State=1-A1|HF=-56.5577684|RMSD=1.012e-009|RMSF=1.612e-004| Dipole=0.,0.,0.7257589|Quadrupole=0.6359004,0.6359004,-1.2718007,0.,0. ,0.|PG=C03V [C3(N1),3SGV(H1)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 15:11:42 2016. 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=3,18=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: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\1styearlab\MengyuanWang-NH3_optf_pop.chk" ---------------- nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.000000001,-0.1250437603 H,0,0.8115512403,-0.4685493261,0.2716971762 H,0,-0.8115512403,-0.4685493261,0.2716971762 H,0,0.,0.9370986551,0.2716971762 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0176 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0176 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7834 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7834 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7834 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.9397 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 0.000000 0.000000 -0.125044 2 1 0 0.811551 -0.468549 0.271697 3 1 0 -0.811551 -0.468549 0.271697 4 1 0 0.000000 0.937099 0.271697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017623 0.000000 3 H 1.017623 1.623102 0.000000 4 H 1.017623 1.623102 1.623102 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 0.119022 2 1 0 0.000000 0.937099 -0.277719 3 1 0 -0.811551 -0.468549 -0.277719 4 1 0 0.811551 -0.468549 -0.277719 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0070608 294.0070608 190.3444288 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 11.8983544266 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: "\\icnas4.cc.ic.ac.uk\mw4015\Desktop\1styearlab\MengyuanWang-NH3_optf_pop.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=993785. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577684457 A.U. after 1 cycles NFock= 1 Conv=0.29D-18 -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= 4.72D+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= 3.57D-01 2.99D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.18D-03 1.98D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.37D-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= 3.51D-13 2.09D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-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 -- -14.30554 -0.84472 -0.45043 -0.45043 -0.25307 Alpha virt. eigenvalues -- 0.07996 0.16936 0.16936 0.67855 0.67855 Alpha virt. eigenvalues -- 0.71440 0.87577 0.87577 0.88563 1.13348 Alpha virt. eigenvalues -- 1.41890 1.41890 1.83132 2.09378 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34740 2.34740 2.79220 2.95170 Alpha virt. eigenvalues -- 2.95170 3.19970 3.42925 3.42925 3.90511 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30554 -0.84472 -0.45043 -0.45043 -0.25307 1 1 N 1S 0.99274 -0.20029 0.00000 0.00000 -0.07642 2 2S 0.03460 0.41530 0.00000 0.00000 0.16169 3 2PX 0.00000 0.00000 0.47882 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47882 0.00000 5 2PZ -0.00146 -0.10792 0.00000 0.00000 0.55327 6 3S 0.00386 0.41225 0.00000 0.00000 0.35199 7 3PX 0.00000 0.00000 0.23038 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23038 0.00000 9 3PZ 0.00028 -0.04816 0.00000 0.00000 0.45287 10 4XX -0.00795 -0.00785 0.00000 -0.01179 0.00276 11 4YY -0.00795 -0.00785 0.00000 0.01179 0.00276 12 4ZZ -0.00810 -0.01072 0.00000 0.00000 -0.03757 13 4XY 0.00000 0.00000 -0.01362 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02980 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02980 0.00000 16 2 H 1S 0.00011 0.14709 0.00000 0.28245 -0.06569 17 2S -0.00042 0.02020 0.00000 0.20964 -0.06976 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01835 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00521 0.00000 0.00687 0.01564 21 3 H 1S 0.00011 0.14709 -0.24461 -0.14123 -0.06569 22 2S -0.00042 0.02020 -0.18155 -0.10482 -0.06976 23 3PX -0.00021 0.01589 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00521 -0.00595 -0.00343 0.01564 26 4 H 1S 0.00011 0.14709 0.24461 -0.14123 -0.06569 27 2S -0.00042 0.02020 0.18155 -0.10482 -0.06976 28 3PX 0.00021 -0.01589 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00521 0.00595 -0.00343 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07996 0.16936 0.16936 0.67855 0.67855 1 1 N 1S -0.12783 0.00000 0.00000 0.00000 0.00000 2 2S 0.16743 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41583 0.00000 0.00000 -0.34656 4 2PY 0.00000 0.00000 -0.41583 -0.34656 0.00000 5 2PZ -0.19570 0.00000 0.00000 0.00000 0.00000 6 3S 1.81178 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00291 0.00000 0.00000 1.08924 8 3PY 0.00000 0.00000 -1.00291 1.08924 0.00000 9 3PZ -0.47313 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04057 0.00000 -0.00621 0.11802 0.00000 11 4YY -0.04057 0.00000 0.00621 -0.11802 0.00000 12 4ZZ -0.03146 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00717 0.00000 0.00000 0.13628 14 4XZ 0.00000 -0.01450 0.00000 0.00000 0.08614 15 4YZ 0.00000 0.00000 0.01450 0.08614 0.00000 16 2 H 1S -0.05310 0.00000 0.10295 -0.77110 0.00000 17 2S -0.91807 0.00000 1.63304 0.14876 0.00000 18 3PX 0.00000 0.00805 0.00000 0.00000 0.05416 19 3PY -0.00816 0.00000 0.00012 0.00829 0.00000 20 3PZ 0.00265 0.00000 -0.00537 0.01596 0.00000 21 3 H 1S -0.05310 0.08916 -0.05148 0.38555 0.66779 22 2S -0.91807 1.41426 -0.81652 -0.07438 -0.12883 23 3PX 0.00706 0.00192 0.00354 -0.01986 0.01976 24 3PY 0.00408 -0.00354 -0.00601 0.04269 -0.01986 25 3PZ 0.00265 -0.00465 0.00269 -0.00798 -0.01382 26 4 H 1S -0.05310 -0.08916 -0.05148 0.38555 -0.66779 27 2S -0.91807 -1.41426 -0.81652 -0.07438 0.12883 28 3PX -0.00706 0.00192 -0.00354 0.01986 0.01976 29 3PY 0.00408 0.00354 -0.00601 0.04269 0.01986 30 3PZ 0.00265 0.00465 0.00269 -0.00798 0.01382 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71440 0.87577 0.87577 0.88563 1.13348 1 1 N 1S 0.01153 0.00000 0.00000 0.06802 -0.07912 2 2S -0.12800 0.00000 0.00000 -0.67562 -1.50005 3 2PX 0.00000 0.00000 -0.88727 0.00000 0.00000 4 2PY 0.00000 0.88727 0.00000 0.00000 0.00000 5 2PZ -0.96692 0.00000 0.00000 0.07979 0.15947 6 3S -0.16731 0.00000 0.00000 1.06190 3.95242 7 3PX 0.00000 0.00000 1.54929 0.00000 0.00000 8 3PY 0.00000 -1.54929 0.00000 0.00000 0.00000 9 3PZ 1.13525 0.00000 0.00000 0.05531 -0.74630 10 4XX -0.08148 0.14637 0.00000 0.05974 -0.37762 11 4YY -0.08148 -0.14637 0.00000 0.05974 -0.37762 12 4ZZ -0.04332 0.00000 0.00000 -0.21490 -0.04314 13 4XY 0.00000 0.00000 -0.16902 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12874 0.00000 0.00000 15 4YZ 0.00000 0.12874 0.00000 0.00000 0.00000 16 2 H 1S 0.00383 -0.46197 0.00000 0.64665 -0.30179 17 2S 0.20493 1.58535 0.00000 -0.58518 -0.78102 18 3PX 0.00000 0.00000 -0.03644 0.00000 0.00000 19 3PY -0.05274 -0.14814 0.00000 0.11207 -0.01852 20 3PZ 0.00860 0.07696 0.00000 0.01081 -0.08677 21 3 H 1S 0.00383 0.23099 -0.40008 0.64665 -0.30179 22 2S 0.20493 -0.79268 1.37295 -0.58518 -0.78102 23 3PX 0.04567 -0.07993 0.10199 -0.09705 0.01603 24 3PY 0.02637 -0.00970 0.07993 -0.05603 0.00926 25 3PZ 0.00860 -0.03848 0.06665 0.01081 -0.08677 26 4 H 1S 0.00383 0.23099 0.40008 0.64665 -0.30179 27 2S 0.20493 -0.79268 -1.37295 -0.58518 -0.78102 28 3PX -0.04567 0.07993 0.10199 0.09705 -0.01603 29 3PY 0.02637 -0.00970 -0.07993 -0.05603 0.00926 30 3PZ 0.00860 -0.03848 -0.06665 0.01081 -0.08677 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41890 1.41890 1.83132 2.09378 2.24221 1 1 N 1S 0.00000 0.00000 -0.06530 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65000 0.00000 0.00000 3 2PX 0.00000 0.01938 0.00000 0.00000 0.00000 4 2PY 0.01938 0.00000 0.00000 0.00000 -0.15829 5 2PZ 0.00000 0.00000 0.01903 0.00000 0.00000 6 3S 0.00000 0.00000 1.92912 0.00000 0.00000 7 3PX 0.00000 0.15548 0.00000 0.00000 0.00000 8 3PY 0.15548 0.00000 0.00000 0.00000 0.69308 9 3PZ 0.00000 0.00000 -0.68130 0.00000 0.00000 10 4XX -0.35735 0.00000 0.25701 0.00000 -0.38871 11 4YY 0.35735 0.00000 0.25701 0.00000 0.38871 12 4ZZ 0.00000 0.00000 -0.87806 0.00000 0.00000 13 4XY 0.00000 -0.41263 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51818 0.00000 0.00000 0.00000 15 4YZ 0.51818 0.00000 0.00000 0.00000 -0.22556 16 2 H 1S -0.07442 0.00000 -0.47186 0.00000 -0.52334 17 2S -0.02772 0.00000 -0.28003 0.00000 -0.00640 18 3PX 0.00000 -0.27474 0.00000 0.58771 0.00000 19 3PY 0.10253 0.00000 0.00632 0.00000 -0.47111 20 3PZ 0.27003 0.00000 0.22813 0.00000 -0.35545 21 3 H 1S 0.03721 0.06445 -0.47186 0.00000 0.26167 22 2S 0.01386 0.02401 -0.28003 0.00000 0.00320 23 3PX 0.16336 0.00821 -0.00547 -0.29386 -0.05397 24 3PY -0.18042 0.16336 -0.00316 0.50897 -0.37763 25 3PZ -0.13501 -0.23385 0.22813 0.00000 0.17772 26 4 H 1S 0.03721 -0.06445 -0.47186 0.00000 0.26167 27 2S 0.01386 -0.02401 -0.28003 0.00000 0.00320 28 3PX -0.16336 0.00821 0.00547 -0.29386 0.05397 29 3PY -0.18042 -0.16336 -0.00316 -0.50897 -0.37763 30 3PZ -0.13501 0.23385 0.22813 0.00000 0.17772 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24221 2.34740 2.34740 2.79220 2.95170 1 1 N 1S 0.00000 0.00000 0.00000 0.00263 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15431 0.00000 3 2PX -0.15829 0.00000 0.17600 0.00000 0.00000 4 2PY 0.00000 0.17600 0.00000 0.00000 -0.03568 5 2PZ 0.00000 0.00000 0.00000 -0.10064 0.00000 6 3S 0.00000 0.00000 0.00000 0.40809 0.00000 7 3PX 0.69308 0.00000 0.06049 0.00000 0.00000 8 3PY 0.00000 0.06049 0.00000 0.00000 0.37394 9 3PZ 0.00000 0.00000 0.00000 -0.50814 0.00000 10 4XX 0.00000 0.34923 0.00000 -0.29345 0.65713 11 4YY 0.00000 -0.34923 0.00000 -0.29345 -0.65713 12 4ZZ 0.00000 0.00000 0.00000 0.76652 0.00000 13 4XY -0.44885 0.00000 0.40326 0.00000 0.00000 14 4XZ -0.22556 0.00000 0.59036 0.00000 0.00000 15 4YZ 0.00000 0.59036 0.00000 0.00000 -0.56715 16 2 H 1S 0.00000 0.34271 0.00000 -0.07299 -0.00850 17 2S 0.00000 -0.27313 0.00000 -0.12514 -0.15642 18 3PX -0.34648 0.00000 -0.30532 0.00000 0.00000 19 3PY 0.00000 0.03956 0.00000 0.30783 0.10160 20 3PZ 0.00000 -0.58794 0.00000 0.56273 0.38697 21 3 H 1S 0.45322 -0.17135 -0.29679 -0.07299 0.00425 22 2S 0.00554 0.13656 0.23654 -0.12514 0.07821 23 3PX -0.43995 0.14934 -0.04666 -0.26659 0.38744 24 3PY -0.05397 -0.21910 0.14934 -0.15392 -0.56947 25 3PZ 0.30783 0.29397 0.50918 0.56273 -0.19348 26 4 H 1S -0.45322 -0.17135 0.29679 -0.07299 0.00425 27 2S -0.00554 0.13656 -0.23654 -0.12514 0.07821 28 3PX -0.43995 -0.14934 -0.04666 0.26659 -0.38744 29 3PY 0.05397 -0.21910 -0.14934 -0.15392 -0.56947 30 3PZ -0.30783 0.29397 -0.50918 0.56273 -0.19348 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95170 3.19970 3.42925 3.42925 3.90511 1 1 N 1S 0.00000 -0.20411 0.00000 0.00000 -0.43096 2 2S 0.00000 0.72779 0.00000 0.00000 0.89534 3 2PX 0.03568 0.00000 0.00000 0.84207 0.00000 4 2PY 0.00000 0.00000 0.84207 0.00000 0.00000 5 2PZ 0.00000 -0.41170 0.00000 0.00000 0.39033 6 3S 0.00000 2.02354 0.00000 0.00000 2.57010 7 3PX -0.37394 0.00000 0.00000 0.98037 0.00000 8 3PY 0.00000 0.00000 0.98037 0.00000 0.00000 9 3PZ 0.00000 -0.40133 0.00000 0.00000 -0.18322 10 4XX 0.00000 -0.11253 -0.82374 0.00000 -1.76540 11 4YY 0.00000 -0.11253 0.82374 0.00000 -1.76540 12 4ZZ 0.00000 -0.70127 0.00000 0.00000 -1.34625 13 4XY -0.75879 0.00000 0.00000 -0.95117 0.00000 14 4XZ 0.56715 0.00000 0.00000 -0.88870 0.00000 15 4YZ 0.00000 0.00000 -0.88870 0.00000 0.00000 16 2 H 1S 0.00000 -0.41708 -1.04253 0.00000 0.42547 17 2S 0.00000 -0.45542 -0.64739 0.00000 -0.38201 18 3PX 0.79315 0.00000 0.00000 -0.08341 0.00000 19 3PY 0.00000 0.66577 1.10970 0.00000 -0.43701 20 3PZ 0.00000 -0.28784 -0.46368 0.00000 0.25299 21 3 H 1S -0.00736 -0.41708 0.52127 0.90286 0.42547 22 2S -0.13547 -0.45542 0.32369 0.56065 -0.38201 23 3PX 0.12209 -0.57658 0.51663 0.81142 0.37846 24 3PY -0.38744 -0.33289 0.21487 0.51663 0.21851 25 3PZ 0.33512 -0.28784 0.23184 0.40155 0.25299 26 4 H 1S 0.00736 -0.41708 0.52127 -0.90286 0.42547 27 2S 0.13547 -0.45542 0.32369 -0.56065 -0.38201 28 3PX 0.12209 0.57658 -0.51663 0.81142 -0.37846 29 3PY 0.38744 -0.33289 0.21487 -0.51663 0.21851 30 3PZ -0.33512 -0.28784 0.23184 -0.40155 0.25299 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06297 2 2S -0.12236 0.39963 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ -0.04423 0.08917 0.00000 0.00000 0.63551 6 3S -0.21128 0.45650 0.00000 0.00000 0.30050 7 3PX 0.00000 0.00000 0.22062 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22062 0.00000 9 3PZ -0.04938 0.10647 0.00000 0.00000 0.51151 10 4XX -0.01306 -0.00618 0.00000 -0.01129 0.00477 11 4YY -0.01306 -0.00618 0.00000 0.01129 0.00477 12 4ZZ -0.00604 -0.02162 0.00000 0.00000 -0.03923 13 4XY 0.00000 0.00000 -0.01304 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02853 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02853 0.00000 16 2 H 1S -0.04866 0.10094 0.00000 0.27049 -0.10443 17 2S 0.00175 -0.00581 0.00000 0.20075 -0.08155 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01386 0.00000 -0.00678 0.00862 20 3PZ -0.00461 0.00938 0.00000 0.00658 0.01619 21 3 H 1S -0.04866 0.10094 -0.23425 -0.13524 -0.10443 22 2S 0.00175 -0.00581 -0.17386 -0.10038 -0.08155 23 3PX -0.00622 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00938 -0.00569 -0.00329 0.01619 26 4 H 1S -0.04866 0.10094 0.23425 -0.13524 -0.10443 27 2S 0.00175 -0.00581 0.17386 -0.10038 -0.08155 28 3PX 0.00622 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00938 0.00569 -0.00329 0.01619 6 7 8 9 10 6 3S 0.58772 7 3PX 0.00000 0.10615 8 3PY 0.00000 0.00000 0.10615 9 3PZ 0.27910 0.00000 0.00000 0.41482 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03535 0.00000 0.00000 -0.03300 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01373 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01373 0.00000 0.00070 16 2 H 1S 0.07503 0.00000 0.13014 -0.07366 -0.00933 17 2S -0.03246 0.00000 0.09659 -0.06513 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01216 0.00000 -0.00326 0.00558 0.00047 20 3PZ 0.01531 0.00000 0.00316 0.01367 -0.00016 21 3 H 1S 0.07503 -0.11271 -0.06507 -0.07366 0.00066 22 2S -0.03246 -0.08365 -0.04830 -0.06513 0.00178 23 3PX 0.01053 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01531 -0.00274 -0.00158 0.01367 0.00009 26 4 H 1S 0.07503 0.11271 -0.06507 -0.07366 0.00066 27 2S -0.03246 0.08365 -0.04830 -0.06513 0.00178 28 3PX -0.01053 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01531 0.00274 -0.00158 0.01367 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00318 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00399 0.00178 0.00000 0.00000 -0.01683 17 2S 0.00425 0.00481 0.00000 0.00000 -0.01249 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00178 0.00666 0.01458 0.00842 22 2S -0.00317 0.00481 0.00494 0.01082 0.00625 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00178 -0.00666 -0.01458 0.00842 27 2S -0.00317 0.00481 -0.00494 -0.01082 0.00625 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21146 17 2S 0.13353 0.09844 18 3PX 0.00000 0.00000 0.00034 19 3PY -0.00995 -0.00430 0.00000 0.00081 20 3PZ 0.00336 0.00091 0.00000 -0.00016 0.00064 21 3 H 1S -0.02788 -0.04411 -0.00641 -0.00395 -0.00246 22 2S -0.04411 -0.03340 -0.00476 0.00016 -0.00341 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00404 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00341 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02788 -0.04411 0.00641 -0.00395 -0.00246 27 2S -0.04411 -0.03340 0.00476 0.00016 -0.00341 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00404 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00341 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21146 22 2S 0.13353 0.09844 23 3PX 0.00862 0.00372 0.00069 24 3PY 0.00498 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02788 -0.04411 0.00663 -0.00358 -0.00246 27 2S -0.04411 -0.03340 0.00225 -0.00420 -0.00341 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00341 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21146 27 2S 0.13353 0.09844 28 3PX -0.00862 -0.00372 0.00069 29 3PY 0.00498 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06297 2 2S -0.02719 0.39963 3 2PX 0.00000 0.00000 0.45853 4 2PY 0.00000 0.00000 0.00000 0.45853 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63551 6 3S -0.03631 0.35402 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11456 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11456 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26562 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00166 0.02609 0.00000 0.08084 0.01321 17 2S 0.00014 -0.00246 0.00000 0.03602 0.00620 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00166 0.02609 0.06063 0.02021 0.01321 22 2S 0.00014 -0.00246 0.02702 0.00901 0.00620 23 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 26 4 H 1S -0.00166 0.02609 0.06063 0.02021 0.01321 27 2S 0.00014 -0.00246 0.02702 0.00901 0.00620 28 3PX -0.00026 0.00307 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00108 6 7 8 9 10 6 3S 0.58772 7 3PX 0.00000 0.10615 8 3PY 0.00000 0.00000 0.10615 9 3PZ 0.00000 0.00000 0.00000 0.41482 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02369 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03044 0.00000 0.06632 0.01589 -0.00134 17 2S -0.02281 0.00000 0.04783 0.01365 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00127 0.00000 0.00036 0.00264 -0.00001 21 3 H 1S 0.03044 0.04974 0.01658 0.01589 0.00025 22 2S -0.02281 0.03587 0.01196 0.01365 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 25 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 26 4 H 1S 0.03044 0.04974 0.01658 0.01589 0.00025 27 2S -0.02281 0.03587 0.01196 0.01365 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00065 0.00016 -0.00009 30 3PZ 0.00127 0.00027 0.00009 0.00264 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00318 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00182 0.00035 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00035 0.00156 0.00289 0.00096 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00035 0.00156 0.00289 0.00096 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21146 17 2S 0.08790 0.09844 18 3PX 0.00000 0.00000 0.00034 19 3PY 0.00000 0.00000 0.00000 0.00081 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 21 3 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 22 2S -0.00845 -0.01564 0.00028 -0.00002 0.00000 23 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 24 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00096 -0.00845 0.00013 0.00014 0.00000 27 2S -0.00845 -0.01564 0.00028 -0.00002 0.00000 28 3PX 0.00000 -0.00015 0.00000 0.00001 0.00000 29 3PY 0.00027 0.00042 0.00001 0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21146 22 2S 0.08790 0.09844 23 3PX 0.00000 0.00000 0.00069 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 26 4 H 1S -0.00096 -0.00845 0.00027 0.00000 0.00000 27 2S -0.00845 -0.01564 0.00027 0.00000 0.00000 28 3PX 0.00027 0.00027 0.00004 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21146 27 2S 0.08790 0.09844 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79152 3 2PX 0.75612 4 2PY 0.75612 5 2PZ 0.96753 6 3S 0.90946 7 3PX 0.39479 8 3PY 0.39479 9 3PZ 0.77889 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00390 14 4XZ 0.00867 15 4YZ 0.00867 16 2 H 1S 0.51692 17 2S 0.21949 18 3PX 0.00449 19 3PY 0.01166 20 3PZ 0.00838 21 3 H 1S 0.51692 22 2S 0.21949 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00838 26 4 H 1S 0.51692 27 2S 0.21949 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00838 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702692 0.338177 0.338177 0.338177 2 H 0.338177 0.487497 -0.032375 -0.032375 3 H 0.338177 -0.032375 0.487497 -0.032375 4 H 0.338177 -0.032375 -0.032375 0.487497 Mulliken charges: 1 1 N -0.717224 2 H 0.239075 3 H 0.239075 4 H 0.239075 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.392056 2 H 0.130685 3 H 0.130685 4 H 0.130685 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2289 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8447 Tot= 1.8447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1571 YY= -6.1571 ZZ= -8.7230 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8553 YY= 0.8553 ZZ= -1.7106 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7691 ZZZ= -1.6131 XYY= 0.0000 XXY= -0.7691 XXZ= -0.8487 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8487 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7097 YYYY= -9.7097 ZZZZ= -9.7075 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3111 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2366 XXZZ= -3.2723 YYZZ= -3.2723 XXYZ= 0.3111 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189835442662D+01 E-N=-1.556771863317D+02 KE= 5.604717551242D+01 Symmetry A' KE= 5.342637952069D+01 Symmetry A" KE= 2.620795991731D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305541 21.960759 2 (A1)--O -0.844718 1.812797 3 (E)--O -0.450430 1.310398 4 (E)--O -0.450430 1.310398 5 (A1)--O -0.253068 1.629236 6 (A1)--V 0.079961 1.023963 7 (E)--V 0.169363 1.054577 8 (E)--V 0.169363 1.054577 9 (E)--V 0.678547 1.653224 10 (E)--V 0.678547 1.653224 11 (A1)--V 0.714398 2.707877 12 (E)--V 0.875770 2.900844 13 (E)--V 0.875770 2.900844 14 (A1)--V 0.885634 2.592136 15 (A1)--V 1.133483 2.048005 16 (E)--V 1.418901 2.413443 17 (E)--V 1.418901 2.413443 18 (A1)--V 1.831320 2.870777 19 (A2)--V 2.093783 2.922732 20 (E)--V 2.242213 3.247617 21 (E)--V 2.242213 3.247617 22 (E)--V 2.347404 3.394476 23 (E)--V 2.347404 3.394476 24 (A1)--V 2.792197 3.726482 25 (E)--V 2.951698 3.925561 26 (E)--V 2.951698 3.925561 27 (A1)--V 3.199695 5.755504 28 (E)--V 3.429255 5.354399 29 (E)--V 3.429255 5.354399 30 (A1)--V 3.905106 8.819702 Total kinetic energy from orbitals= 5.604717551242D+01 Exact polarizability: 9.818 0.000 9.818 0.000 0.000 6.059 Approx polarizability: 11.911 0.000 11.911 0.000 0.000 7.104 ******************************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 Storage needed: 2904 in NPA, 3721 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16789 2 N 1 S Val( 2S) 1.53246 -0.57705 3 N 1 S Ryd( 3S) 0.00043 1.20836 4 N 1 S Ryd( 4S) 0.00000 3.73013 5 N 1 px Val( 2p) 1.37255 -0.16286 6 N 1 px Ryd( 3p) 0.00158 0.77567 7 N 1 py Val( 2p) 1.37255 -0.16286 8 N 1 py Ryd( 3p) 0.00158 0.77567 9 N 1 pz Val( 2p) 1.83347 -0.21385 10 N 1 pz Ryd( 3p) 0.00521 0.73491 11 N 1 dxy Ryd( 3d) 0.00016 2.41230 12 N 1 dxz Ryd( 3d) 0.00162 2.29393 13 N 1 dyz Ryd( 3d) 0.00162 2.29393 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41230 15 N 1 dz2 Ryd( 3d) 0.00193 2.08049 16 H 2 S Val( 1S) 0.62250 0.13636 17 H 2 S Ryd( 2S) 0.00093 0.57833 18 H 2 px Ryd( 2p) 0.00034 2.32025 19 H 2 py Ryd( 2p) 0.00053 2.93432 20 H 2 pz Ryd( 2p) 0.00066 2.40556 21 H 3 S Val( 1S) 0.62250 0.13636 22 H 3 S Ryd( 2S) 0.00093 0.57833 23 H 3 px Ryd( 2p) 0.00048 2.78081 24 H 3 py Ryd( 2p) 0.00039 2.47377 25 H 3 pz Ryd( 2p) 0.00066 2.40556 26 H 4 S Val( 1S) 0.62250 0.13636 27 H 4 S Ryd( 2S) 0.00093 0.57833 28 H 4 px Ryd( 2p) 0.00048 2.78081 29 H 4 py Ryd( 2p) 0.00039 2.47377 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 0.01430 8.12515 H 2 0.37505 0.00000 0.62250 0.00245 0.62495 H 3 0.37505 0.00000 0.62250 0.00245 0.62495 H 4 0.37505 0.00000 0.62250 0.00245 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 7.99448 ( 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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2905 0.0051 0.0000 0.0000 -0.0280 -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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2905 0.0051 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( 24.89%)p 3.01( 75.02%)d 0.00( 0.09%) 0.0001 0.4989 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2905 0.0051 -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. (1.99722) LP ( 1) N 1 s( 25.30%)p 2.95( 74.61%)d 0.00( 0.10%) 0.0001 0.5028 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8623 -0.0506 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 4.19( 0.08%)d99.99( 99.90%) 16. (0.00111) RY*( 1) H 2 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0000 0.0018 -0.5229 17. (0.00045) RY*( 2) H 2 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.0000 0.1501 0.8429 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( 0.73%)p99.99( 99.27%) 20. (0.00111) RY*( 1) H 3 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 -0.0016 -0.0009 -0.5229 21. (0.00045) RY*( 2) H 3 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 -0.1300 -0.0750 0.8429 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( 0.73%)p99.99( 99.27%) 24. (0.00111) RY*( 1) H 4 s( 72.66%)p 0.38( 27.34%) 0.0038 0.8524 0.0016 -0.0009 -0.5229 25. (0.00045) RY*( 2) H 4 s( 26.70%)p 2.75( 73.30%) -0.0017 0.5167 0.1300 -0.0750 0.8429 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( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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( 24.89%)p 3.01( 75.02%)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 2 112.9 90.0 108.7 90.0 4.2 -- -- -- 2. BD ( 1) N 1 - H 3 112.9 210.0 108.7 210.0 4.2 -- -- -- 3. BD ( 1) N 1 - H 4 112.9 330.0 108.7 330.0 4.2 -- -- -- 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 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.16 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 2.16 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 2.16 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 -0.60438 2. BD ( 1) N 1 - H 3 1.99909 -0.60438 3. BD ( 1) N 1 - H 4 1.99909 -0.60438 4. CR ( 1) N 1 1.99982 -14.16749 5. LP ( 1) N 1 1.99722 -0.31720 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20800 7. RY*( 2) N 1 0.00000 3.73013 8. RY*( 3) N 1 0.00000 0.77340 9. RY*( 4) N 1 0.00000 0.77340 10. RY*( 5) N 1 0.00000 0.73744 11. RY*( 6) N 1 0.00000 2.41027 12. RY*( 7) N 1 0.00000 2.29026 13. RY*( 8) N 1 0.00000 2.29004 14. RY*( 9) N 1 0.00000 2.41049 15. RY*( 10) N 1 0.00000 2.08190 16. RY*( 1) H 2 0.00111 1.11511 17. RY*( 2) H 2 0.00045 1.84658 18. RY*( 3) H 2 0.00034 2.32025 19. RY*( 4) H 2 0.00000 2.94790 20. RY*( 1) H 3 0.00111 1.11511 21. RY*( 2) H 3 0.00045 1.84658 22. RY*( 3) H 3 0.00034 2.32025 23. RY*( 4) H 3 0.00000 2.94790 24. RY*( 1) H 4 0.00111 1.11511 25. RY*( 2) H 4 0.00045 1.84658 26. RY*( 3) H 4 0.00034 2.32025 27. RY*( 4) H 4 0.00000 2.94790 28. BD*( 1) N 1 - H 2 0.00000 0.48689 29. BD*( 1) N 1 - H 3 0.00000 0.48689 30. BD*( 1) N 1 - H 4 0.00000 0.48689 ------------------------------- 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 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 --- -60.5033 -60.5033 -57.1713 -0.0015 0.0006 0.0008 Low frequencies --- 1086.2329 1693.3705 1693.3705 Diagonal vibrational polarizability: 0.1283404 0.1283409 3.3357813 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 -- 1086.2329 1693.3705 1693.3705 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8203 1.7985 1.7985 IR Inten -- 146.1534 13.6200 13.6200 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 -- 3465.1455 3594.0522 3594.0522 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2668 8.2833 8.2833 IR Inten -- 1.0328 0.2488 0.2488 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 -0.48 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.48 -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 -- 6.13843 6.13843 9.48145 X -0.48564 0.87416 0.00000 Y 0.87416 0.48564 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.11010 14.11010 9.13508 Rotational constants (GHZ): 294.00706 294.00706 190.34443 Zero-point vibrational energy 90474.9 (Joules/Mol) 21.62402 (Kcal/Mol) Vibrational temperatures: 1562.84 2436.38 2436.38 4985.57 5171.03 (Kelvin) 5171.03 Zero-point correction= 0.034460 (Hartree/Particle) Thermal correction to Energy= 0.037323 Thermal correction to Enthalpy= 0.038268 Thermal correction to Gibbs Free Energy= 0.016422 Sum of electronic and zero-point Energies= -56.523308 Sum of electronic and thermal Energies= -56.520445 Sum of electronic and thermal Enthalpies= -56.519501 Sum of electronic and thermal Free Energies= -56.541346 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.421 6.329 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.461 Vibrational 21.643 0.367 0.076 Q Log10(Q) Ln(Q) Total Bot 0.279521D-07 -7.553585 -17.392773 Total V=0 0.198114D+09 8.296914 19.104351 Vib (Bot) 0.141922D-15 -15.847950 -36.491254 Vib (V=0) 0.100589D+01 0.002549 0.005870 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713214D+02 1.853220 4.267196 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000355697 2 1 0.000189274 -0.000109277 0.000118566 3 1 -0.000189274 -0.000109277 0.000118566 4 1 0.000000000 0.000218555 0.000118566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355697 RMS 0.000161243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000247486 RMS 0.000163158 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 0.45054 R2 -0.00257 0.45054 R3 -0.00257 -0.00257 0.45054 A1 0.00869 0.00869 -0.00725 0.05342 A2 0.02138 -0.00145 0.02395 -0.04157 0.14005 A3 -0.00145 0.02138 0.02395 -0.04157 -0.02118 D1 -0.01808 -0.01808 -0.01193 -0.02505 -0.00319 A3 D1 A3 0.14005 D1 -0.00319 0.03073 ITU= 0 Eigenvalues --- 0.04526 0.15051 0.15945 0.45070 0.45489 Eigenvalues --- 0.45507 Angle between quadratic step and forces= 51.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044645 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000033 ClnCor: largest displacement from symmetrization is 1.20D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92303 0.00025 0.00000 0.00065 0.00065 1.92368 R2 1.92303 0.00025 0.00000 0.00065 0.00065 1.92368 R3 1.92303 0.00025 0.00000 0.00065 0.00065 1.92368 A1 1.84627 -0.00001 0.00000 -0.00068 -0.00068 1.84559 A2 1.84627 -0.00003 0.00000 -0.00068 -0.00068 1.84559 A3 1.84627 -0.00003 0.00000 -0.00068 -0.00068 1.84559 D1 -1.95372 0.00003 0.00000 0.00133 0.00133 -1.95238 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-2.847018D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0176 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0176 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0176 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 105.7834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7834 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7834 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.9397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|6-31G(d,p)|H3N1|MW4015|14-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||nh3 optimisation||0,1|N,0.,0.000000001,-0.1250437603|H,0. 8115512403,-0.4685493261,0.2716971762|H,-0.8115512403,-0.4685493261,0. 2716971762|H,0.,0.9370986551,0.2716971762||Version=EM64W-G09RevD.01|St ate=1-A1|HF=-56.5577684|RMSD=2.909e-019|RMSF=1.612e-004|ZeroPoint=0.03 44601|Thermal=0.0373233|Dipole=0.,0.,0.7257589|DipoleDeriv=-0.3094761, 0.0000005,-0.0000008,0.0000005,-0.3094755,0.0000005,-0.0000012,0.00000 07,-0.557215,0.0740401,0.0504353,-0.0811133,0.0504353,0.1322777,0.0468 308,-0.1609708,0.0929365,0.1857383,0.0740397,-0.0504355,0.0811137,-0.0 504356,0.1322777,0.046831,0.1609713,0.0929367,0.1857383,0.1613966,0.,0 .,0.,0.0449207,-0.093662,0.0000001,-0.1858735,0.1857383|Polar=9.818146 4,0.0000021,9.8181489,-0.0000045,0.0000026,6.0593016|PG=C03V [C3(N1),3 SGV(H1)]|NImag=0||0.63307417,-0.00000005,0.63307411,0.00000005,-0.0000 0003,0.22759664,-0.28636820,0.13049863,-0.10323401,0.31314197,0.130498 63,-0.13568136,0.05960218,-0.14629745,0.14421223,-0.15485828,0.0894074 7,-0.07586557,0.12286279,-0.07093487,0.07567514,-0.28636812,-0.1304986 2,0.10323400,-0.02706907,-0.01859780,0.01720808,0.31314197,-0.13049857 ,-0.13568134,0.05960220,0.01859780,0.00941676,-0.00713994,0.14629745,0 .14421223,0.15485825,0.08940745,-0.07586555,-0.01720808,-0.00713994,0. 00009522,-0.12286279,-0.07093487,0.07567514,-0.06033794,0.00000001,-0. 00000002,0.00029530,0.03439663,0.01478741,0.00029530,-0.03439663,-0.01 478741,0.05974735,-0.00000004,-0.36171152,-0.11920437,-0.00279898,-0.0 1794762,-0.01133267,0.00279898,-0.01794762,-0.01133267,0.,0.39760685,0 .,-0.17881491,-0.07586555,-0.00242068,0.01847260,0.00009522,0.00242068 ,0.01847260,0.00009522,0.,0.14186974,0.07567514||0.,0.,0.00035570,-0.0 0018927,0.00010928,-0.00011857,0.00018927,0.00010928,-0.00011857,0.,-0 .00021855,-0.00011857|||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 15:11:51 2016.