Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2516. 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. 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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 05-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\nh3_optf_pop.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity pop=(ful,nbo) ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------- nh3 optfreq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.13 H 0. -1.22565 0.30333 H -1.06145 0.61283 0.30333 H 1.06145 0.61283 0.30333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 estimate D2E/DX2 ! ! R2 R(1,3) 1.3 estimate D2E/DX2 ! ! R3 R(1,4) 1.3 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.130000 2 1 0 0.000000 -1.225652 0.303333 3 1 0 -1.061446 0.612826 0.303333 4 1 0 1.061446 0.612826 0.303333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.122891 0.000000 4 H 1.300000 2.122891 2.122891 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 0.130000 2 1 0 0.000000 1.225652 -0.303333 3 1 0 -1.061446 -0.612826 -0.303333 4 1 0 1.061446 -0.612826 -0.303333 --------------------------------------------------------------------- Rotational constants (GHZ): 184.5870003 184.5870003 111.2696327 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.2960636629 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.89D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (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=991313. 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) = -56.4439704693 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0222 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.37340 -0.75487 -0.38983 -0.38983 -0.24442 Alpha virt. eigenvalues -- -0.01286 0.07282 0.07282 0.66974 0.73400 Alpha virt. eigenvalues -- 0.73553 0.73553 0.78745 0.78745 1.03815 Alpha virt. eigenvalues -- 1.50150 1.50150 1.71000 1.80099 1.80099 Alpha virt. eigenvalues -- 1.99855 2.17066 2.17066 2.35923 2.46293 Alpha virt. eigenvalues -- 2.46293 2.72578 3.13013 3.13013 3.69004 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37340 -0.75487 -0.38983 -0.38983 -0.24442 1 1 N 1S 0.99298 -0.20622 0.00000 0.00000 -0.07456 2 2S 0.03368 0.44543 0.00000 0.00000 0.15885 3 2PX 0.00000 0.00000 0.00000 0.44473 0.00000 4 2PY 0.00000 0.00000 0.44473 0.00000 0.00000 5 2PZ -0.00136 -0.07872 0.00000 0.00000 0.54559 6 3S 0.00293 0.49063 0.00000 0.00000 0.35776 7 3PX 0.00000 0.00000 0.00000 0.25080 0.00000 8 3PY 0.00000 0.00000 0.25080 0.00000 0.00000 9 3PZ 0.00054 -0.04665 0.00000 0.00000 0.42820 10 4XX -0.00784 -0.00240 -0.01106 0.00000 -0.00130 11 4YY -0.00784 -0.00240 0.01106 0.00000 -0.00130 12 4ZZ -0.00776 -0.01288 0.00000 0.00000 -0.03060 13 4XY 0.00000 0.00000 0.00000 -0.01277 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02306 0.00000 15 4YZ 0.00000 0.00000 -0.02306 0.00000 0.00000 16 2 H 1S 0.00021 0.10053 0.26133 0.00000 -0.08810 17 2S -0.00017 0.03280 0.26594 0.00000 -0.13661 18 3PX 0.00000 0.00000 0.00000 0.00780 0.00000 19 3PY -0.00014 -0.01273 -0.01332 0.00000 0.00405 20 3PZ 0.00002 0.00401 0.00601 0.00000 0.01133 21 3 H 1S 0.00021 0.10053 -0.13067 -0.22632 -0.08810 22 2S -0.00017 0.03280 -0.13297 -0.23031 -0.13661 23 3PX 0.00012 0.01103 -0.00915 -0.00804 -0.00351 24 3PY 0.00007 0.00637 0.00252 -0.00915 -0.00203 25 3PZ 0.00002 0.00401 -0.00300 -0.00520 0.01133 26 4 H 1S 0.00021 0.10053 -0.13067 0.22632 -0.08810 27 2S -0.00017 0.03280 -0.13297 0.23031 -0.13661 28 3PX -0.00012 -0.01103 0.00915 -0.00804 0.00351 29 3PY 0.00007 0.00637 0.00252 0.00915 -0.00203 30 3PZ 0.00002 0.00401 -0.00300 0.00520 0.01133 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- -0.01286 0.07282 0.07282 0.66974 0.73400 1 1 N 1S -0.11667 0.00000 0.00000 0.01107 0.02739 2 2S 0.20885 0.00000 0.00000 -0.23727 -0.45688 3 2PX 0.00000 0.48588 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.48588 0.00000 0.00000 5 2PZ -0.28806 0.00000 0.00000 0.66939 -0.70610 6 3S 1.02183 0.00000 0.00000 0.79789 0.80904 7 3PX 0.00000 0.74037 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.74037 0.00000 0.00000 9 3PZ -0.39079 0.00000 0.00000 -0.72969 0.77243 10 4XX -0.03197 0.00000 -0.01169 0.03830 -0.02784 11 4YY -0.03197 0.00000 0.01169 0.03830 -0.02784 12 4ZZ -0.01268 0.00000 0.00000 -0.07975 -0.13815 13 4XY 0.00000 0.01349 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00665 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00665 0.00000 0.00000 16 2 H 1S -0.13822 0.00000 0.17675 0.51661 0.42315 17 2S -0.63893 0.00000 1.00734 -0.64215 -0.37941 18 3PX 0.00000 0.01067 0.00000 0.00000 0.00000 19 3PY -0.00950 0.00000 0.01344 0.03673 0.01148 20 3PZ -0.00165 0.00000 -0.00875 -0.00963 0.03507 21 3 H 1S -0.13822 0.15307 -0.08838 0.51661 0.42315 22 2S -0.63893 0.87238 -0.50367 -0.64215 -0.37941 23 3PX 0.00823 -0.00741 0.01044 -0.03181 -0.00994 24 3PY 0.00475 -0.01044 -0.00464 -0.01837 -0.00574 25 3PZ -0.00165 -0.00757 0.00437 -0.00963 0.03507 26 4 H 1S -0.13822 -0.15307 -0.08838 0.51661 0.42315 27 2S -0.63893 -0.87238 -0.50367 -0.64215 -0.37941 28 3PX -0.00823 -0.00741 -0.01044 0.03181 0.00994 29 3PY 0.00475 0.01044 -0.00464 -0.01837 -0.00574 30 3PZ -0.00165 0.00757 0.00437 -0.00963 0.03507 11 12 13 14 15 (E)--V (E)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.73553 0.73553 0.78745 0.78745 1.03815 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.05201 2 2S 0.00000 0.00000 0.00000 0.00000 -1.46176 3 2PX -0.17850 0.00000 0.00000 -0.96101 0.00000 4 2PY 0.00000 0.17850 -0.96101 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.19280 6 3S 0.00000 0.00000 0.00000 0.00000 2.99357 7 3PX 0.21098 0.00000 0.00000 1.56539 0.00000 8 3PY 0.00000 -0.21098 1.56539 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.52118 10 4XX 0.00000 0.15016 0.05868 0.00000 -0.37083 11 4YY 0.00000 -0.15016 -0.05868 0.00000 -0.37083 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.13331 13 4XY -0.17339 0.00000 0.00000 0.06775 0.00000 14 4XZ -0.10242 0.00000 0.00000 0.03148 0.00000 15 4YZ 0.00000 0.10242 0.03148 0.00000 0.00000 16 2 H 1S 0.00000 -0.96748 -0.08843 0.00000 -0.25789 17 2S 0.00000 1.15367 -0.70304 0.00000 -0.47145 18 3PX -0.05462 0.00000 0.00000 0.06511 0.00000 19 3PY 0.00000 0.01506 0.09512 0.00000 0.00821 20 3PZ 0.00000 0.01255 -0.01365 0.00000 -0.06463 21 3 H 1S -0.83786 0.48374 0.04422 0.07659 -0.25789 22 2S 0.99911 -0.57683 0.35152 0.60885 -0.47145 23 3PX -0.02495 -0.01713 0.01299 0.08762 -0.00711 24 3PY 0.01713 0.04473 0.07261 0.01299 -0.00410 25 3PZ 0.01087 -0.00627 0.00682 0.01182 -0.06463 26 4 H 1S 0.83786 0.48374 0.04422 -0.07659 -0.25789 27 2S -0.99911 -0.57683 0.35152 -0.60885 -0.47145 28 3PX -0.02495 0.01713 -0.01299 0.08762 0.00711 29 3PY -0.01713 0.04473 0.07261 -0.01299 -0.00410 30 3PZ -0.01087 -0.00627 0.00682 -0.01182 -0.06463 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.50150 1.50150 1.71000 1.80099 1.80099 1 1 N 1S 0.00000 0.00000 -0.01181 0.00000 0.00000 2 2S 0.00000 0.00000 0.37450 0.00000 0.00000 3 2PX 0.00000 -0.05033 0.00000 0.00000 0.27622 4 2PY -0.05033 0.00000 0.00000 0.27622 0.00000 5 2PZ 0.00000 0.00000 -0.12494 0.00000 0.00000 6 3S 0.00000 0.00000 -0.45258 0.00000 0.00000 7 3PX 0.00000 0.15556 0.00000 0.00000 -0.28830 8 3PY 0.15556 0.00000 0.00000 -0.28830 0.00000 9 3PZ 0.00000 0.00000 0.29186 0.00000 0.00000 10 4XX -0.39801 0.00000 -0.36987 0.44076 0.00000 11 4YY 0.39801 0.00000 -0.36987 -0.44076 0.00000 12 4ZZ 0.00000 0.00000 0.80437 0.00000 0.00000 13 4XY 0.00000 -0.45958 0.00000 0.00000 0.50895 14 4XZ 0.00000 0.60106 0.00000 0.00000 0.42887 15 4YZ 0.60106 0.00000 0.00000 0.42887 0.00000 16 2 H 1S -0.07747 0.00000 0.22619 0.46761 0.00000 17 2S -0.01044 0.00000 -0.00973 -0.24375 0.00000 18 3PX 0.00000 -0.26121 0.00000 0.00000 0.13012 19 3PY 0.08815 0.00000 0.08445 0.41735 0.00000 20 3PZ 0.31259 0.00000 -0.24333 0.00027 0.00000 21 3 H 1S 0.03874 0.06710 0.22619 -0.23380 -0.40496 22 2S 0.00522 0.00904 -0.00973 0.12188 0.21110 23 3PX 0.15128 0.00081 -0.07313 0.12438 0.34554 24 3PY -0.17387 0.15128 -0.04222 0.20192 0.12438 25 3PZ -0.15630 -0.27071 -0.24333 -0.00013 -0.00023 26 4 H 1S 0.03874 -0.06710 0.22619 -0.23380 0.40496 27 2S 0.00522 -0.00904 -0.00973 0.12188 -0.21110 28 3PX -0.15128 0.00081 0.07313 -0.12438 0.34554 29 3PY -0.17387 -0.15128 -0.04222 0.20192 -0.12438 30 3PZ -0.15630 0.27071 -0.24333 -0.00013 0.00023 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 1.99855 2.17066 2.17066 2.35923 2.46293 1 1 N 1S 0.00000 0.00000 0.00000 -0.02006 0.00000 2 2S 0.00000 0.00000 0.00000 -0.12241 0.00000 3 2PX 0.00000 0.00000 -0.06924 0.00000 0.08479 4 2PY 0.00000 0.06924 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.10145 0.00000 6 3S 0.00000 0.00000 0.00000 0.42359 0.00000 7 3PX 0.00000 0.00000 0.39081 0.00000 -0.31402 8 3PY 0.00000 -0.39081 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.43577 0.00000 10 4XX 0.00000 -0.04193 0.00000 -0.22945 0.00000 11 4YY 0.00000 0.04193 0.00000 -0.22945 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.40563 0.00000 13 4XY 0.00000 0.00000 0.04842 0.00000 -0.49044 14 4XZ 0.00000 0.00000 0.33660 0.00000 0.43869 15 4YZ 0.00000 -0.33660 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00706 0.00000 -0.02756 0.00000 17 2S 0.00000 0.17940 0.00000 -0.12049 0.00000 18 3PX 0.57776 0.00000 -0.43070 0.00000 0.67479 19 3PY 0.00000 0.13695 0.00000 0.28319 0.00000 20 3PZ 0.00000 0.66510 0.00000 0.50480 0.00000 21 3 H 1S 0.00000 -0.00353 0.00612 -0.02756 -0.02458 22 2S 0.00000 -0.08970 0.15537 -0.12049 -0.10189 23 3PX -0.28888 -0.12720 -0.21039 -0.24525 0.07027 24 3PY 0.50035 0.35727 0.12720 -0.14159 -0.34902 25 3PZ 0.00000 -0.33255 0.57599 0.50480 0.26501 26 4 H 1S 0.00000 -0.00353 -0.00612 -0.02756 0.02458 27 2S 0.00000 -0.08970 -0.15537 -0.12049 0.10189 28 3PX -0.28888 0.12720 -0.21039 0.24525 0.07027 29 3PY -0.50035 0.35727 -0.12720 -0.14159 0.34902 30 3PZ 0.00000 -0.33255 -0.57599 0.50480 -0.26501 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.46293 2.72578 3.13013 3.13013 3.69004 1 1 N 1S 0.00000 -0.20189 0.00000 0.00000 -0.39791 2 2S 0.00000 -0.01450 0.00000 0.00000 1.37386 3 2PX 0.00000 0.00000 0.11257 0.00000 0.00000 4 2PY 0.08479 0.00000 0.00000 0.11257 0.00000 5 2PZ 0.00000 -0.06236 0.00000 0.00000 0.09476 6 3S 0.00000 2.04796 0.00000 0.00000 1.87070 7 3PX 0.00000 0.00000 0.83305 0.00000 0.00000 8 3PY -0.31402 0.00000 0.00000 0.83305 0.00000 9 3PZ 0.00000 -0.40329 0.00000 0.00000 -0.08107 10 4XX -0.42474 -0.12682 0.00000 -0.65952 -1.46581 11 4YY 0.42474 -0.12682 0.00000 0.65952 -1.46581 12 4ZZ 0.00000 -0.92512 0.00000 0.00000 -1.27548 13 4XY 0.00000 0.00000 -0.76154 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.56567 0.00000 0.00000 15 4YZ 0.43869 0.00000 0.00000 -0.56567 0.00000 16 2 H 1S 0.02838 -0.16226 0.00000 -0.35650 0.09256 17 2S 0.11765 -0.43911 0.00000 -0.50299 -0.19599 18 3PX 0.00000 0.00000 -0.06488 0.00000 0.00000 19 3PY -0.13124 0.58336 0.00000 0.87206 -0.26296 20 3PZ -0.30600 -0.20744 0.00000 -0.32089 0.11731 21 3 H 1S -0.01419 -0.16226 0.30874 0.17825 0.09256 22 2S -0.05883 -0.43911 0.43560 0.25149 -0.19599 23 3PX -0.34902 -0.50520 0.63783 0.40571 0.22773 24 3PY 0.47328 -0.29168 0.40571 0.16936 0.13148 25 3PZ 0.15300 -0.20744 0.27790 0.16044 0.11731 26 4 H 1S -0.01419 -0.16226 -0.30874 0.17825 0.09256 27 2S -0.05883 -0.43911 -0.43560 0.25149 -0.19599 28 3PX 0.34902 0.50520 0.63783 -0.40571 -0.22773 29 3PY 0.47328 -0.29168 -0.40571 0.16936 0.13148 30 3PZ 0.15300 -0.20744 -0.27790 0.16044 0.11731 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.14051 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ -0.05159 0.10311 0.00000 0.00000 0.60772 6 3S -0.24989 0.55094 0.00000 0.00000 0.31313 7 3PX 0.00000 0.00000 0.22308 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22308 0.00000 9 3PZ -0.04354 0.09451 0.00000 0.00000 0.47459 10 4XX -0.01438 -0.00308 0.00000 -0.00984 -0.00102 11 4YY -0.01438 -0.00308 0.00000 0.00984 -0.00102 12 4ZZ -0.00553 -0.02172 0.00000 0.00000 -0.03134 13 4XY 0.00000 0.00000 -0.01136 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02051 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02051 0.00000 16 2 H 1S -0.02791 0.06158 0.00000 0.23245 -0.11196 17 2S 0.00650 -0.01419 0.00000 0.23654 -0.15423 18 3PX 0.00000 0.00000 0.00693 0.00000 0.00000 19 3PY 0.00436 -0.01007 0.00000 -0.01185 0.00643 20 3PZ -0.00330 0.00717 0.00000 0.00534 0.01174 21 3 H 1S -0.02791 0.06158 -0.20130 -0.11622 -0.11196 22 2S 0.00650 -0.01419 -0.20485 -0.11827 -0.15423 23 3PX -0.00378 0.00872 -0.00715 -0.00813 -0.00556 24 3PY -0.00218 0.00503 -0.00813 0.00224 -0.00321 25 3PZ -0.00330 0.00717 -0.00463 -0.00267 0.01174 26 4 H 1S -0.02791 0.06158 0.20130 -0.11622 -0.11196 27 2S 0.00650 -0.01419 0.20485 -0.11827 -0.15423 28 3PX 0.00378 -0.00872 -0.00715 0.00813 0.00556 29 3PY -0.00218 0.00503 0.00813 0.00224 -0.00321 30 3PZ -0.00330 0.00717 0.00463 -0.00267 0.01174 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.26061 0.00000 0.00000 0.37107 10 4XX -0.00333 0.00000 -0.00555 -0.00090 0.00038 11 4YY -0.00333 0.00000 0.00555 -0.00090 -0.00011 12 4ZZ -0.03459 0.00000 0.00000 -0.02501 0.00026 13 4XY 0.00000 -0.00641 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01157 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01157 0.00000 0.00051 16 2 H 1S 0.03561 0.00000 0.13109 -0.08483 -0.00604 17 2S -0.06556 0.00000 0.13340 -0.12005 -0.00568 18 3PX 0.00000 0.00391 0.00000 0.00000 0.00000 19 3PY -0.00960 0.00000 -0.00668 0.00466 0.00035 20 3PZ 0.01204 0.00000 0.00301 0.00933 -0.00018 21 3 H 1S 0.03561 -0.11352 -0.06554 -0.08483 0.00263 22 2S -0.06556 -0.11552 -0.06670 -0.12005 0.00314 23 3PX 0.00831 -0.00403 -0.00459 -0.00403 0.00016 24 3PY 0.00480 -0.00459 0.00126 -0.00233 -0.00008 25 3PZ 0.01204 -0.00261 -0.00151 0.00933 0.00002 26 4 H 1S 0.03561 0.11352 -0.06554 -0.08483 0.00263 27 2S -0.06556 0.11552 -0.06670 -0.12005 0.00314 28 3PX -0.00831 -0.00403 0.00459 0.00403 -0.00016 29 3PY 0.00480 0.00459 0.00126 -0.00233 -0.00008 30 3PZ 0.01204 0.00261 -0.00151 0.00933 0.00002 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00026 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00059 0.00106 15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00552 0.00280 0.00000 0.00000 -0.01205 17 2S 0.00608 0.00752 0.00000 0.00000 -0.01227 18 3PX 0.00000 0.00000 -0.00020 -0.00036 0.00000 19 3PY -0.00024 0.00008 0.00000 0.00000 0.00061 20 3PZ 0.00008 -0.00080 0.00000 0.00000 -0.00028 21 3 H 1S -0.00315 0.00280 0.00578 0.01044 0.00603 22 2S -0.00274 0.00752 0.00588 0.01062 0.00613 23 3PX -0.00025 -0.00007 0.00021 0.00037 0.00042 24 3PY 0.00003 -0.00004 0.00023 0.00042 -0.00012 25 3PZ -0.00012 -0.00080 0.00013 0.00024 0.00014 26 4 H 1S -0.00315 0.00280 -0.00578 -0.01044 0.00603 27 2S -0.00274 0.00752 -0.00588 -0.01062 0.00613 28 3PX 0.00025 0.00007 0.00021 0.00037 -0.00042 29 3PY 0.00003 -0.00004 -0.00023 -0.00042 -0.00012 30 3PZ -0.00012 -0.00080 -0.00013 -0.00024 0.00014 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.16966 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY -0.01024 -0.00903 0.00000 0.00071 20 3PZ 0.00195 0.00036 0.00000 -0.00017 0.00036 21 3 H 1S -0.03256 -0.03883 -0.00353 0.00021 -0.00276 22 2S -0.03883 -0.03125 -0.00359 0.00160 -0.00443 23 3PX -0.00194 -0.00318 -0.00013 -0.00007 -0.00010 24 3PY 0.00295 0.00231 -0.00014 -0.00025 0.00004 25 3PZ -0.00276 -0.00443 -0.00008 0.00007 0.00025 26 4 H 1S -0.03256 -0.03883 0.00353 0.00021 -0.00276 27 2S -0.03883 -0.03125 0.00359 0.00160 -0.00443 28 3PX 0.00194 0.00318 -0.00013 0.00007 0.00010 29 3PY 0.00295 0.00231 0.00014 -0.00025 0.00004 30 3PZ -0.00276 -0.00443 0.00008 0.00007 0.00025 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.16966 0.18092 23 3PX 0.00887 0.00782 0.00056 24 3PY 0.00512 0.00451 0.00026 0.00027 25 3PZ 0.00195 0.00036 0.00015 0.00009 0.00036 26 4 H 1S -0.03256 -0.03883 0.00158 -0.00316 -0.00276 27 2S -0.03883 -0.03125 0.00041 -0.00391 -0.00443 28 3PX -0.00158 -0.00041 -0.00031 0.00004 0.00002 29 3PY -0.00316 -0.00391 -0.00004 -0.00007 -0.00011 30 3PZ -0.00276 -0.00443 -0.00002 -0.00011 0.00025 26 27 28 29 30 26 4 H 1S 0.17232 27 2S 0.16966 0.18092 28 3PX -0.00887 -0.00782 0.00056 29 3PY 0.00512 0.00451 -0.00026 0.00027 30 3PZ 0.00195 0.00036 -0.00015 0.00009 0.00036 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06821 2 2S -0.03122 0.44954 3 2PX 0.00000 0.00000 0.39558 4 2PY 0.00000 0.00000 0.00000 0.39558 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.60772 6 3S -0.04295 0.42726 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11584 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11584 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.24645 10 4XX -0.00073 -0.00196 0.00000 0.00000 0.00000 11 4YY -0.00073 -0.00196 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01382 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 -0.00024 0.00692 0.00000 0.03643 0.00620 17 2S 0.00036 -0.00441 0.00000 0.04045 0.00932 18 3PX 0.00000 0.00000 0.00034 0.00000 0.00000 19 3PY -0.00003 0.00141 0.00000 0.00231 0.00055 20 3PZ -0.00001 0.00036 0.00000 0.00046 0.00021 21 3 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 22 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 23 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 24 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 25 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 26 4 H 1S -0.00024 0.00692 0.02732 0.00911 0.00620 27 2S 0.00036 -0.00441 0.03034 0.01011 0.00932 28 3PX -0.00002 0.00106 0.00096 0.00086 0.00042 29 3PY -0.00001 0.00035 0.00086 -0.00003 0.00014 30 3PZ -0.00001 0.00036 0.00035 0.00012 0.00021 6 7 8 9 10 6 3S 0.73744 7 3PX 0.00000 0.12580 8 3PY 0.00000 0.00000 0.12580 9 3PZ 0.00000 0.00000 0.00000 0.37107 10 4XX -0.00223 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00223 0.00000 0.00000 0.00000 -0.00004 12 4ZZ -0.02318 0.00000 0.00000 0.00000 0.00009 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 0.00987 0.00000 0.05956 0.01363 -0.00037 17 2S -0.03719 0.00000 0.06974 0.02219 -0.00157 18 3PX 0.00000 0.00062 0.00000 0.00000 0.00000 19 3PY 0.00163 0.00000 0.00096 0.00050 -0.00002 20 3PZ 0.00072 0.00000 0.00032 0.00113 0.00000 21 3 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 22 2S -0.03719 0.05230 0.01743 0.02219 0.00106 23 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 24 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 25 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 26 4 H 1S 0.00987 0.04467 0.01489 0.01363 0.00058 27 2S -0.03719 0.05230 0.01743 0.02219 0.00106 28 3PX 0.00122 0.00028 0.00060 0.00037 0.00003 29 3PY 0.00041 0.00060 0.00011 0.00012 -0.00001 30 3PZ 0.00072 0.00024 0.00008 0.00113 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00009 0.00233 13 4XY 0.00000 0.00000 0.00033 14 4XZ 0.00000 0.00000 0.00000 0.00106 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00106 16 2 H 1S 0.00150 0.00025 0.00000 0.00000 0.00155 17 2S 0.00217 0.00215 0.00000 0.00000 0.00060 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00007 -0.00001 0.00000 0.00000 0.00012 20 3PZ 0.00001 0.00002 0.00000 0.00000 -0.00001 21 3 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 22 2S -0.00081 0.00215 0.00035 0.00045 0.00015 23 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 26 4 H 1S -0.00036 0.00025 0.00091 0.00116 0.00039 27 2S -0.00081 0.00215 0.00035 0.00045 0.00015 28 3PX -0.00003 -0.00001 0.00004 0.00005 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00002 0.00001 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17232 17 2S 0.11169 0.18092 18 3PX 0.00000 0.00000 0.00012 19 3PY 0.00000 0.00000 0.00000 0.00071 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 22 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00011 -0.00008 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00012 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.17232 22 2S 0.11169 0.18092 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00027 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 26 4 H 1S -0.00013 -0.00310 0.00001 0.00000 0.00000 27 2S -0.00310 -0.00853 0.00002 0.00000 0.00000 28 3PX 0.00001 0.00002 0.00000 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 0.17232 27 2S 0.11169 0.18092 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00027 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 N 1S 1.99252 2 2S 0.84067 3 2PX 0.63141 4 2PY 0.63141 5 2PZ 0.90305 6 3S 1.01917 7 3PX 0.43846 8 3PY 0.43846 9 3PZ 0.72987 10 4XX -0.00315 11 4YY -0.00315 12 4ZZ -0.02757 13 4XY 0.00295 14 4XZ 0.00448 15 4YZ 0.00448 16 2 H 1S 0.41286 17 2S 0.37320 18 3PX 0.00130 19 3PY 0.00805 20 3PZ 0.00356 21 3 H 1S 0.41286 22 2S 0.37320 23 3PX 0.00636 24 3PY 0.00299 25 3PZ 0.00356 26 4 H 1S 0.41286 27 2S 0.37320 28 3PX 0.00636 29 3PY 0.00299 30 3PZ 0.00356 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.850793 0.250760 0.250760 0.250760 2 H 0.250760 0.577814 -0.014799 -0.014799 3 H 0.250760 -0.014799 0.577814 -0.014799 4 H 0.250760 -0.014799 -0.014799 0.577814 Mulliken charges: 1 1 N -0.603073 2 H 0.201024 3 H 0.201024 4 H 0.201024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0801 YY= -6.0801 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1363 YY= 1.1363 ZZ= -2.2726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000 XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3996 YYYY= -14.3996 ZZZZ= -11.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7999 XXZZ= -4.6054 YYZZ= -4.6054 XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.498729334293D+02 KE= 5.521577331902D+01 Symmetry A' KE= 5.300907686491D+01 Symmetry A" KE= 2.206696454108D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.373399 21.973917 2 (A1)--O -0.754874 1.844370 3 (E)--O -0.389831 1.103348 4 (E)--O -0.389831 1.103348 5 (A1)--O -0.244424 1.582902 6 (A1)--V -0.012856 1.227495 7 (E)--V 0.072815 1.307561 8 (E)--V 0.072815 1.307561 9 (A1)--V 0.669741 2.332539 10 (A1)--V 0.734001 2.340887 11 (E)--V 0.735530 1.853597 12 (E)--V 0.735530 1.853597 13 (E)--V 0.787454 2.631463 14 (E)--V 0.787454 2.631463 15 (A1)--V 1.038153 2.035397 16 (E)--V 1.501497 2.439321 17 (E)--V 1.501497 2.439321 18 (A1)--V 1.709999 2.770310 19 (E)--V 1.800993 2.936298 20 (E)--V 1.800993 2.936298 21 (A2)--V 1.998553 2.762356 22 (E)--V 2.170662 2.964441 23 (E)--V 2.170662 2.964441 24 (A1)--V 2.359233 3.183245 25 (E)--V 2.462935 3.372199 26 (E)--V 2.462935 3.372199 27 (A1)--V 2.725781 4.284826 28 (E)--V 3.130125 4.244114 29 (E)--V 3.130125 4.244114 30 (A1)--V 3.690042 8.808474 Total kinetic energy from orbitals= 5.521577331902D+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 optfreq 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) 1.99989 -14.28388 2 N 1 S Val( 2S) 1.72474 -0.67311 3 N 1 S Ryd( 3S) 0.00122 1.07695 4 N 1 S Ryd( 4S) 0.00000 3.56395 5 N 1 px Val( 2p) 1.31331 -0.20292 6 N 1 px Ryd( 3p) 0.00012 0.82214 7 N 1 py Val( 2p) 1.31331 -0.20292 8 N 1 py Ryd( 3p) 0.00012 0.82214 9 N 1 pz Val( 2p) 1.72087 -0.21258 10 N 1 pz Ryd( 3p) 0.00043 0.72200 11 N 1 dxy Ryd( 3d) 0.00038 2.12174 12 N 1 dxz Ryd( 3d) 0.00120 1.97304 13 N 1 dyz Ryd( 3d) 0.00120 1.97304 14 N 1 dx2y2 Ryd( 3d) 0.00038 2.12174 15 N 1 dz2 Ryd( 3d) 0.00105 1.91766 16 H 2 S Val( 1S) 0.63859 -0.06565 17 H 2 S Ryd( 2S) 0.00087 0.70543 18 H 2 px Ryd( 2p) 0.00010 2.14200 19 H 2 py Ryd( 2p) 0.00063 2.55986 20 H 2 pz Ryd( 2p) 0.00040 2.17346 21 H 3 S Val( 1S) 0.63859 -0.06565 22 H 3 S Ryd( 2S) 0.00087 0.70543 23 H 3 px Ryd( 2p) 0.00050 2.45540 24 H 3 py Ryd( 2p) 0.00023 2.24647 25 H 3 pz Ryd( 2p) 0.00040 2.17346 26 H 4 S Val( 1S) 0.63859 -0.06565 27 H 4 S Ryd( 2S) 0.00087 0.70543 28 H 4 px Ryd( 2p) 0.00050 2.45540 29 H 4 py Ryd( 2p) 0.00023 2.24647 30 H 4 pz Ryd( 2p) 0.00040 2.17346 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.07823 1.99989 6.07222 0.00612 8.07823 H 2 0.35941 0.00000 0.63859 0.00200 0.64059 H 3 0.35941 0.00000 0.63859 0.00200 0.64059 H 4 0.35941 0.00000 0.63859 0.00200 0.64059 ======================================================================= * Total * 0.00000 1.99989 7.98800 0.01212 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9943% of 2) Valence 7.98800 ( 99.8499% of 8) Natural Minimal Basis 9.98788 ( 99.8788% of 10) Natural Rydberg Basis 0.01212 ( 0.1212% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.72)2p( 4.35) H 2 1S( 0.64) H 3 1S( 0.64) H 4 1S( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.98851 0.01149 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.98862 ( 99.858% of 8) ================== ============================ Total Lewis 9.98851 ( 99.885% of 10) ----------------------------------------------------- Valence non-Lewis 0.00732 ( 0.073% of 10) Rydberg non-Lewis 0.00417 ( 0.042% of 10) ================== ============================ Total non-Lewis 0.01149 ( 0.115% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99734) BD ( 1) N 1 - H 2 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.0000 0.0000 0.8160 0.0079 -0.4088 0.0085 0.0000 0.0000 -0.0247 -0.0139 0.0004 ( 31.92%) 0.5650* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0000 -0.0300 0.0044 2. (1.99734) BD ( 1) N 1 - H 3 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.7066 0.0068 0.4080 0.0039 0.4088 -0.0085 -0.0121 -0.0214 -0.0123 -0.0070 -0.0004 ( 31.92%) 0.5650* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 -0.0260 -0.0150 -0.0044 3. (1.99734) BD ( 1) N 1 - H 4 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.7066 0.0068 -0.4080 -0.0039 -0.4088 0.0085 -0.0121 -0.0214 0.0123 0.0070 0.0004 ( 31.92%) 0.5650* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 -0.0260 0.0150 0.0044 4. (1.99989) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99660) LP ( 1) N 1 s( 50.21%)p 0.99( 49.74%)d 0.00( 0.05%) 0.0001 0.7084 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.7052 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0229 6. (0.00000) RY*( 1) N 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00001) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.11( 0.03%)d99.99( 99.95%) 16. (0.00116) RY*( 1) H 2 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.0000 -0.1264 0.5110 17. (0.00012) RY*( 2) H 2 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.0000 0.3552 -0.7768 18. (0.00010) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.76%)p99.99( 99.24%) 20. (0.00116) RY*( 1) H 3 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.1095 0.0632 0.5110 21. (0.00012) RY*( 2) H 3 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 -0.3076 -0.1776 -0.7768 22. (0.00010) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 24. (0.00116) RY*( 1) H 4 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 -0.1095 0.0632 0.5110 25. (0.00012) RY*( 2) H 4 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.3076 -0.1776 -0.7768 26. (0.00010) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.76%)p99.99( 99.24%) 28. (0.00244) BD*( 1) N 1 - H 2 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.0000 0.0000 -0.8160 -0.0079 0.4088 -0.0085 0.0000 0.0000 0.0247 0.0139 -0.0004 ( 68.08%) -0.8251* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0000 0.0300 -0.0044 29. (0.00244) BD*( 1) N 1 - H 3 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 -0.7066 -0.0068 -0.4080 -0.0039 -0.4088 0.0085 0.0121 0.0214 0.0123 0.0070 0.0004 ( 68.08%) -0.8251* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0260 0.0150 0.0044 30. (0.00244) BD*( 1) N 1 - H 4 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 -0.7066 -0.0068 0.4080 0.0039 0.4088 -0.0085 0.0121 0.0214 -0.0123 -0.0070 -0.0004 ( 68.08%) -0.8251* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0260 -0.0150 -0.0044 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 109.5 90.0 115.9 90.0 6.4 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 115.9 210.0 6.4 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 115.9 330.0 6.4 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 1. BD ( 1) N 1 - H 2 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.94 1.57 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.94 1.57 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.94 1.57 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99734 -0.47857 29(g),30(g) 2. BD ( 1) N 1 - H 3 1.99734 -0.47857 28(g),30(g) 3. BD ( 1) N 1 - H 4 1.99734 -0.47857 28(g),29(g) 4. CR ( 1) N 1 1.99989 -14.28365 5. LP ( 1) N 1 1.99660 -0.42670 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.07556 7. RY*( 2) N 1 0.00000 3.56395 8. RY*( 3) N 1 0.00000 0.82173 9. RY*( 4) N 1 0.00000 0.82173 10. RY*( 5) N 1 0.00001 0.72216 11. RY*( 6) N 1 0.00000 2.12000 12. RY*( 7) N 1 0.00000 1.97235 13. RY*( 8) N 1 0.00000 1.97213 14. RY*( 9) N 1 0.00000 2.12022 15. RY*( 10) N 1 0.00000 1.91840 16. RY*( 1) H 2 0.00116 1.14438 17. RY*( 2) H 2 0.00012 1.90514 18. RY*( 3) H 2 0.00010 2.14200 19. RY*( 4) H 2 0.00000 2.38496 20. RY*( 1) H 3 0.00116 1.14438 21. RY*( 2) H 3 0.00012 1.90514 22. RY*( 3) H 3 0.00010 2.14200 23. RY*( 4) H 3 0.00000 2.38496 24. RY*( 1) H 4 0.00116 1.14438 25. RY*( 2) H 4 0.00012 1.90514 26. RY*( 3) H 4 0.00010 2.14200 27. RY*( 4) H 4 0.00000 2.38496 28. BD*( 1) N 1 - H 2 0.00244 0.13089 29. BD*( 1) N 1 - H 3 0.00244 0.13089 30. BD*( 1) N 1 - H 4 0.00244 0.13089 ------------------------------- Total Lewis 9.98851 ( 99.8851%) Valence non-Lewis 0.00732 ( 0.0732%) Rydberg non-Lewis 0.00417 ( 0.0417%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.055461437 2 1 0.000000000 0.101459531 -0.018487146 3 1 0.087866531 -0.050729766 -0.018487146 4 1 -0.087866531 -0.050729765 -0.018487146 ------------------------------------------------------------------- Cartesian Forces: Max 0.101459531 RMS 0.053993367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101819346 RMS 0.068631703 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18600 R2 0.00000 0.18600 R3 0.00000 0.00000 0.18600 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.13796509D-01 EMin= 5.08230639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.12662111 RMS(Int)= 0.00366059 Iteration 2 RMS(Cart)= 0.00245113 RMS(Int)= 0.00187705 Iteration 3 RMS(Cart)= 0.00001924 RMS(Int)= 0.00187698 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187698 ClnCor: largest displacement from symmetrization is 1.33D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R2 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 R3 2.45664 -0.10182 0.00000 -0.16780 -0.16418 2.29247 A1 1.91063 -0.00310 0.00000 -0.02536 -0.04202 1.86861 A2 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 A3 1.91063 -0.02168 0.00000 -0.04901 -0.04202 1.86861 D1 -2.09440 0.03035 0.00000 0.09108 0.09534 -1.99905 Item Value Threshold Converged? Maximum Force 0.101819 0.000450 NO RMS Force 0.068632 0.000300 NO Maximum Displacement 0.187376 0.001800 NO RMS Displacement 0.123110 0.001200 NO Predicted change in Energy=-4.704055D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.143009 2 1 0 0.000000 -1.126496 0.307178 3 1 0 -0.975574 0.563248 0.307178 4 1 0 0.975574 0.563248 0.307178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.213121 0.000000 3 H 1.213121 1.951149 0.000000 4 H 1.213121 1.951149 1.951149 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 0.135056 2 1 0 0.000000 1.126496 -0.315131 3 1 0 -0.975574 -0.563248 -0.315131 4 1 0 0.975574 -0.563248 -0.315131 --------------------------------------------------------------------- Rotational constants (GHZ): 208.6328409 208.6328409 131.7198384 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.9740805029 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991313. 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) = -56.4957053853 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0199 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.067019080 2 1 0.000000000 0.087654296 -0.022339693 3 1 0.075910847 -0.043827148 -0.022339693 4 1 -0.075910847 -0.043827148 -0.022339693 ------------------------------------------------------------------- Cartesian Forces: Max 0.087654296 RMS 0.049192284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089685445 RMS 0.059770187 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14691 R2 -0.03909 0.14691 R3 -0.03909 -0.03909 0.14691 A1 -0.01310 -0.01310 -0.01310 0.15716 A2 -0.00368 -0.00368 -0.00368 -0.00293 0.16152 A3 -0.00368 -0.00368 -0.00368 -0.00293 0.00152 D1 -0.01795 -0.01795 -0.01795 0.00027 -0.00860 A3 D1 A3 0.16152 D1 -0.00860 0.01959 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.587 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16958497 RMS(Int)= 0.09033094 Iteration 2 RMS(Cart)= 0.07887181 RMS(Int)= 0.00880265 Iteration 3 RMS(Cart)= 0.00071863 RMS(Int)= 0.00876903 Iteration 4 RMS(Cart)= 0.00001486 RMS(Int)= 0.00876902 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.00876902 ClnCor: largest displacement from symmetrization is 6.96D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29247 -0.08969 -0.32836 0.00000 -0.33010 1.96236 R2 2.29247 -0.08969 -0.32836 0.00000 -0.33010 1.96236 R3 2.29247 -0.08969 -0.32836 0.00000 -0.33010 1.96236 A1 1.86861 -0.00322 -0.08405 0.00000 -0.09326 1.77535 A2 1.86861 -0.01594 -0.08405 0.00000 -0.09326 1.77535 A3 1.86861 -0.01594 -0.08405 0.00000 -0.09326 1.77535 D1 -1.99905 0.01893 0.19068 0.00000 0.17050 -1.82855 Item Value Threshold Converged? Maximum Force 0.089685 0.000450 NO RMS Force 0.059770 0.000300 NO Maximum Displacement 0.371289 0.001800 NO RMS Displacement 0.243175 0.001200 NO Predicted change in Energy=-8.033817D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.151605 2 1 0 0.000000 -0.930019 0.310367 3 1 0 -0.805420 0.465009 0.310367 4 1 0 0.805420 0.465009 0.310367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.038438 0.000000 3 H 1.038438 1.610840 0.000000 4 H 1.038438 1.610840 1.610840 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.138592 2 1 0 0.000000 0.930019 -0.323381 3 1 0 -0.805420 -0.465009 -0.323381 4 1 0 0.805420 -0.465009 -0.323381 --------------------------------------------------------------------- Rotational constants (GHZ): 274.9257164 274.9257164 193.2535273 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 11.6869112404 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.85D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991313. 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) = -56.5564040943 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.026360428 2 1 0.000000000 0.008693043 -0.008786809 3 1 0.007528396 -0.004346521 -0.008786809 4 1 -0.007528396 -0.004346521 -0.008786809 ------------------------------------------------------------------- Cartesian Forces: Max 0.026360428 RMS 0.009803074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011694447 RMS 0.008348567 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19897 R2 0.01297 0.19897 R3 0.01297 0.01297 0.19897 A1 -0.00954 -0.00954 -0.00954 0.15740 A2 0.00544 0.00544 0.00544 -0.00220 0.16132 A3 0.00544 0.00544 0.00544 -0.00220 0.00132 D1 -0.02126 -0.02126 -0.02126 -0.00023 -0.00473 A3 D1 A3 0.16132 D1 -0.00473 0.00882 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07368 0.15904 0.16000 0.18600 0.18600 Eigenvalues --- 0.23260 RFO step: Lambda=-2.09976161D-03 EMin= 7.36835217D-02 Quartic linear search produced a step of 0.06724. Iteration 1 RMS(Cart)= 0.03213803 RMS(Int)= 0.00280348 Iteration 2 RMS(Cart)= 0.00191140 RMS(Int)= 0.00196657 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00196657 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00196657 ClnCor: largest displacement from symmetrization is 2.80D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96236 -0.01169 -0.02219 -0.02304 -0.04453 1.91783 R2 1.96236 -0.01169 -0.02219 -0.02304 -0.04453 1.91783 R3 1.96236 -0.01169 -0.02219 -0.02304 -0.04453 1.91783 A1 1.77535 0.00164 -0.00627 0.06636 0.05341 1.82876 A2 1.77535 0.00521 -0.00627 0.05884 0.05341 1.82876 A3 1.77535 0.00521 -0.00627 0.05884 0.05341 1.82876 D1 -1.82855 -0.00454 0.01146 -0.10177 -0.09181 -1.92036 Item Value Threshold Converged? Maximum Force 0.011694 0.000450 NO RMS Force 0.008349 0.000300 NO Maximum Displacement 0.073373 0.001800 NO RMS Displacement 0.032178 0.001200 NO Predicted change in Energy=-1.464009D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.112778 2 1 0 0.000000 -0.928342 0.297283 3 1 0 -0.803968 0.464171 0.297283 4 1 0 0.803968 0.464171 0.297283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.014874 0.000000 3 H 1.014874 1.607936 0.000000 4 H 1.014874 1.607936 1.607936 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 0.123018 2 1 0 0.000000 0.928342 -0.287042 3 1 0 -0.803968 -0.464171 -0.287042 4 1 0 0.803968 -0.464171 -0.287042 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6605116 293.6605116 193.9520320 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 11.9371624496 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.79D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=991313. 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) = -56.5576745896 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0087 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000469669 2 1 0.000000000 -0.003974200 0.000156556 3 1 -0.003441758 0.001987100 0.000156556 4 1 0.003441758 0.001987100 0.000156556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974200 RMS 0.001993258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003698603 RMS 0.002692358 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-01 DXNew= 8.4853D-01 4.5433D-01 Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25794 R2 0.07194 0.25794 R3 0.07194 0.07194 0.25794 A1 0.01638 0.01638 0.01638 0.11925 A2 0.01457 0.01457 0.01457 -0.03449 0.13612 A3 0.01457 0.01457 0.01457 -0.03449 -0.02388 D1 -0.00075 -0.00075 -0.00075 -0.00760 -0.01356 A3 D1 A3 0.13612 D1 -0.01356 0.01054 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04971 0.15175 0.16000 0.18600 0.18600 Eigenvalues --- 0.40533 RFO step: Lambda=-2.02261682D-04 EMin= 4.97141255D-02 Quartic linear search produced a step of -0.04070. Iteration 1 RMS(Cart)= 0.01413264 RMS(Int)= 0.00020553 Iteration 2 RMS(Cart)= 0.00013528 RMS(Int)= 0.00012945 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012945 ClnCor: largest displacement from symmetrization is 2.71D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91783 0.00370 0.00181 0.00537 0.00711 1.92495 R2 1.91783 0.00370 0.00181 0.00537 0.00711 1.92495 R3 1.91783 0.00370 0.00181 0.00537 0.00711 1.92495 A1 1.82876 0.00045 -0.00217 0.01904 0.01693 1.84570 A2 1.82876 0.00176 -0.00217 0.01940 0.01693 1.84570 A3 1.82876 0.00176 -0.00217 0.01940 0.01693 1.84570 D1 -1.92036 -0.00182 0.00374 -0.03558 -0.03223 -1.95259 Item Value Threshold Converged? Maximum Force 0.003699 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.017930 0.001800 NO RMS Displacement 0.014036 0.001200 NO Predicted change in Energy=-1.032987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103437 2 1 0 0.000000 -0.937831 0.294181 3 1 0 -0.812185 0.468915 0.294181 4 1 0 0.812185 0.468915 0.294181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018639 0.000000 3 H 1.018639 1.624370 0.000000 4 H 1.018639 1.624370 1.624370 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 0.119285 2 1 0 0.000000 0.937831 -0.278332 3 1 0 -0.812185 -0.468915 -0.278332 4 1 0 0.812185 -0.468915 -0.278332 --------------------------------------------------------------------- Rotational constants (GHZ): 293.3575868 293.3575868 190.0474585 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 11.8867013785 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\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=991313. 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) = -56.5577675210 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000522195 2 1 0.000000000 0.000546352 -0.000174065 3 1 0.000473155 -0.000273176 -0.000174065 4 1 -0.000473155 -0.000273176 -0.000174065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546352 RMS 0.000323919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570955 RMS 0.000376200 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -9.29D-05 DEPred=-1.03D-04 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 8.4853D-01 1.3587D-01 Trust test= 9.00D-01 RLast= 4.53D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27297 R2 0.08697 0.27297 R3 0.08697 0.08697 0.27297 A1 0.00471 0.00471 0.00471 0.10877 A2 0.01467 0.01467 0.01467 -0.04737 0.12889 A3 0.01467 0.01467 0.01467 -0.04737 -0.03111 D1 -0.01592 -0.01592 -0.01592 -0.00376 -0.02037 A3 D1 A3 0.12889 D1 -0.02037 0.02459 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04679 0.15390 0.16000 0.18600 0.18600 Eigenvalues --- 0.45274 RFO step: Lambda=-8.69991422D-07 EMin= 4.67894020D-02 Quartic linear search produced a step of -0.07768. Iteration 1 RMS(Cart)= 0.00082421 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001551 ClnCor: largest displacement from symmetrization is 6.48D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92495 -0.00057 -0.00055 -0.00071 -0.00126 1.92369 R2 1.92495 -0.00057 -0.00055 -0.00071 -0.00126 1.92369 R3 1.92495 -0.00057 -0.00055 -0.00071 -0.00126 1.92369 A1 1.84570 -0.00001 -0.00132 0.00116 -0.00013 1.84556 A2 1.84570 -0.00006 -0.00132 0.00117 -0.00013 1.84556 A3 1.84570 -0.00006 -0.00132 0.00117 -0.00013 1.84556 D1 -1.95259 0.00007 0.00250 -0.00227 0.00026 -1.95233 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-1.094114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.103325 2 1 0 0.000000 -0.937170 0.294143 3 1 0 -0.811613 0.468585 0.294143 4 1 0 0.811613 0.468585 0.294143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017973 1.623225 0.000000 4 H 1.017973 1.623225 1.623225 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 0.119241 2 1 0 0.000000 0.937170 -0.278228 3 1 0 -0.811613 -0.468585 -0.278228 4 1 0 0.811613 -0.468585 -0.278228 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7271719 293.7271719 190.3156211 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 11.8945343908 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\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=991313. 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) = -56.5577686252 A.U. after 6 cycles NFock= 6 Conv=0.91D-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 0.000013897 2 1 0.000000000 0.000002364 -0.000004632 3 1 0.000002047 -0.000001182 -0.000004632 4 1 -0.000002047 -0.000001182 -0.000004632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013897 RMS 0.000004781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004309 RMS 0.000003744 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.10D-06 DEPred=-1.09D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-03 DXNew= 8.4853D-01 6.6281D-03 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27179 R2 0.08579 0.27179 R3 0.08579 0.08579 0.27179 A1 0.00319 0.00319 0.00319 0.10926 A2 0.01440 0.01440 0.01440 -0.04635 0.12940 A3 0.01440 0.01440 0.01440 -0.04635 -0.03060 D1 -0.01614 -0.01614 -0.01614 -0.00443 -0.01963 A3 D1 A3 0.12940 D1 -0.01963 0.02267 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.04655 0.15352 0.16000 0.18600 0.18600 Eigenvalues --- 0.44913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00585 -0.00585 Iteration 1 RMS(Cart)= 0.00003294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.93D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 -0.00001 -0.00001 -0.00002 1.92367 R2 1.92369 0.00000 -0.00001 -0.00001 -0.00002 1.92367 R3 1.92369 0.00000 -0.00001 -0.00001 -0.00002 1.92367 A1 1.84556 0.00000 0.00000 0.00006 0.00005 1.84562 A2 1.84556 0.00000 0.00000 0.00005 0.00005 1.84562 A3 1.84556 0.00000 0.00000 0.00005 0.00005 1.84562 D1 -1.95233 0.00000 0.00000 -0.00011 -0.00011 -1.95244 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000069 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-5.634501D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7429 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7429 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8605 -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 -0.103325 2 1 0 0.000000 -0.937170 0.294143 3 1 0 -0.811613 0.468585 0.294143 4 1 0 0.811613 0.468585 0.294143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017973 1.623225 0.000000 4 H 1.017973 1.623225 1.623225 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 0.119241 2 1 0 0.000000 0.937170 -0.278228 3 1 0 -0.811613 -0.468585 -0.278228 4 1 0 0.811613 -0.468585 -0.278228 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7271719 293.7271719 190.3156211 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13374 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83048 2.09379 2.24224 Alpha virt. eigenvalues -- 2.24224 2.34637 2.34637 2.79261 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42897 3.42897 3.90460 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16191 3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000 4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000 5 2PZ -0.00146 -0.10803 0.00000 0.00000 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 0.35253 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45260 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06580 17 2S -0.00042 0.02021 0.20978 0.00000 -0.06994 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06580 22 2S -0.00042 0.02021 -0.10489 -0.18167 -0.06994 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06580 27 2S -0.00042 0.02021 -0.10489 0.18167 -0.06994 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41597 0.00000 0.00000 -0.34636 4 2PY 0.00000 0.00000 -0.41597 -0.34636 0.00000 5 2PZ -0.19608 0.00000 0.00000 0.00000 0.00000 6 3S 1.81056 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00230 0.00000 0.00000 1.08770 8 3PY 0.00000 0.00000 -1.00230 1.08770 0.00000 9 3PZ -0.47379 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.11800 0.00000 11 4YY -0.04056 0.00000 0.00623 -0.11800 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.00000 0.13626 14 4XZ 0.00000 -0.01449 0.00000 0.00000 0.08631 15 4YZ 0.00000 0.00000 0.01449 0.08631 0.00000 16 2 H 1S -0.05315 0.00000 0.10313 -0.77132 0.00000 17 2S -0.91770 0.00000 1.63192 0.15057 0.00000 18 3PX 0.00000 0.00805 0.00000 0.00000 0.05411 19 3PY -0.00815 0.00000 0.00013 0.00832 0.00000 20 3PZ 0.00265 0.00000 -0.00539 0.01596 0.00000 21 3 H 1S -0.05315 0.08931 -0.05157 0.38566 0.66799 22 2S -0.91770 1.41328 -0.81596 -0.07529 -0.13040 23 3PX 0.00706 0.00191 0.00355 -0.01983 0.01977 24 3PY 0.00408 -0.00355 -0.00601 0.04267 -0.01983 25 3PZ 0.00265 -0.00466 0.00269 -0.00798 -0.01383 26 4 H 1S -0.05315 -0.08931 -0.05157 0.38566 -0.66799 27 2S -0.91770 -1.41328 -0.81596 -0.07529 0.13040 28 3PX -0.00706 0.00191 -0.00355 0.01983 0.01977 29 3PY 0.00408 0.00355 -0.00601 0.04267 0.01983 30 3PZ 0.00265 0.00466 0.00269 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13374 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07922 2 2S -0.12801 0.00000 0.00000 -0.67792 -1.49874 3 2PX 0.00000 -0.88746 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88746 0.00000 0.00000 5 2PZ -0.96690 0.00000 0.00000 0.07974 0.15967 6 3S -0.16743 0.00000 0.00000 1.06802 3.94917 7 3PX 0.00000 1.54924 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54924 0.00000 0.00000 9 3PZ 1.13535 0.00000 0.00000 0.05468 -0.74737 10 4XX -0.08155 0.00000 0.14604 0.05895 -0.37784 11 4YY -0.08155 0.00000 -0.14604 0.05895 -0.37784 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04249 13 4XY 0.00000 -0.16864 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12870 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12870 0.00000 0.00000 16 2 H 1S 0.00345 0.00000 -0.46188 0.64627 -0.30293 17 2S 0.20537 0.00000 1.58484 -0.58628 -0.77970 18 3PX 0.00000 -0.03636 0.00000 0.00000 0.00000 19 3PY -0.05280 0.00000 -0.14792 0.11196 -0.01880 20 3PZ 0.00870 0.00000 0.07698 0.01077 -0.08701 21 3 H 1S 0.00345 -0.40000 0.23094 0.64627 -0.30293 22 2S 0.20537 1.37252 -0.79242 -0.58628 -0.77970 23 3PX 0.04573 0.10185 -0.07979 -0.09696 0.01628 24 3PY 0.02640 0.07979 -0.00971 -0.05598 0.00940 25 3PZ 0.00870 0.06666 -0.03849 0.01077 -0.08701 26 4 H 1S 0.00345 0.40000 0.23094 0.64627 -0.30293 27 2S 0.20537 -1.37252 -0.79242 -0.58628 -0.77970 28 3PX -0.04573 0.10185 0.07979 0.09696 -0.01628 29 3PY 0.02640 -0.07979 -0.00971 -0.05598 0.00940 30 3PZ 0.00870 -0.06666 -0.03849 0.01077 -0.08701 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41878 1.41878 1.83048 2.09379 2.24224 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65060 0.00000 0.00000 3 2PX 0.00000 0.01933 0.00000 0.00000 0.00000 4 2PY 0.01933 0.00000 0.00000 0.00000 -0.15884 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 0.00000 1.92988 0.00000 0.00000 7 3PX 0.00000 0.15545 0.00000 0.00000 0.00000 8 3PY 0.15545 0.00000 0.00000 0.00000 0.69178 9 3PZ 0.00000 0.00000 -0.68229 0.00000 0.00000 10 4XX -0.35774 0.00000 0.25681 0.00000 -0.38889 11 4YY 0.35774 0.00000 0.25681 0.00000 0.38889 12 4ZZ 0.00000 0.00000 -0.87789 0.00000 0.00000 13 4XY 0.00000 -0.41308 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.51785 0.00000 0.00000 0.00000 15 4YZ 0.51785 0.00000 0.00000 0.00000 -0.22624 16 2 H 1S -0.07433 0.00000 -0.47186 0.00000 -0.52312 17 2S -0.02768 0.00000 -0.28019 0.00000 -0.00524 18 3PX 0.00000 -0.27504 0.00000 0.58770 0.00000 19 3PY 0.10268 0.00000 0.00654 0.00000 -0.47174 20 3PZ 0.26980 0.00000 0.22797 0.00000 -0.35477 21 3 H 1S 0.03717 0.06437 -0.47186 0.00000 0.26156 22 2S 0.01384 0.02398 -0.28019 0.00000 0.00262 23 3PX 0.16356 0.00825 -0.00566 -0.29385 -0.05459 24 3PY -0.18061 0.16356 -0.00327 0.50897 -0.37719 25 3PZ -0.13490 -0.23365 0.22797 0.00000 0.17738 26 4 H 1S 0.03717 -0.06437 -0.47186 0.00000 0.26156 27 2S 0.01384 -0.02398 -0.28019 0.00000 0.00262 28 3PX -0.16356 0.00825 0.00566 -0.29385 0.05459 29 3PY -0.18061 -0.16356 -0.00327 -0.50897 -0.37719 30 3PZ -0.13490 0.23365 0.22797 0.00000 0.17738 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24224 2.34637 2.34637 2.79261 2.95068 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15534 0.00000 3 2PX -0.15884 0.00000 0.17572 0.00000 0.00000 4 2PY 0.00000 0.17572 0.00000 0.00000 -0.03645 5 2PZ 0.00000 0.00000 0.00000 -0.09995 0.00000 6 3S 0.00000 0.00000 0.00000 0.40954 0.00000 7 3PX 0.69178 0.00000 0.06151 0.00000 0.00000 8 3PY 0.00000 0.06151 0.00000 0.00000 0.37306 9 3PZ 0.00000 0.00000 0.00000 -0.50875 0.00000 10 4XX 0.00000 0.34863 0.00000 -0.29377 0.65720 11 4YY 0.00000 -0.34863 0.00000 -0.29377 -0.65720 12 4ZZ 0.00000 0.00000 0.00000 0.76678 0.00000 13 4XY -0.44905 0.00000 0.40256 0.00000 0.00000 14 4XZ -0.22624 0.00000 0.58964 0.00000 0.00000 15 4YZ 0.00000 0.58964 0.00000 0.00000 -0.56644 16 2 H 1S 0.00000 0.34203 0.00000 -0.07343 -0.00833 17 2S 0.00000 -0.27317 0.00000 -0.12524 -0.15536 18 3PX -0.34567 0.00000 -0.30570 0.00000 0.00000 19 3PY 0.00000 0.03877 0.00000 0.30778 0.10074 20 3PZ 0.00000 -0.58811 0.00000 0.56269 0.38692 21 3 H 1S 0.45303 -0.17101 -0.29620 -0.07343 0.00416 22 2S 0.00454 0.13659 0.23658 -0.12524 0.07768 23 3PX -0.44022 0.14916 -0.04735 -0.26654 0.38693 24 3PY -0.05459 -0.21959 0.14916 -0.15389 -0.56944 25 3PZ 0.30724 0.29406 0.50932 0.56269 -0.19346 26 4 H 1S -0.45303 -0.17101 0.29620 -0.07343 0.00416 27 2S -0.00454 0.13659 -0.23658 -0.12524 0.07768 28 3PX -0.44022 -0.14916 -0.04735 0.26654 -0.38693 29 3PY 0.05459 -0.21959 -0.14916 -0.15389 -0.56944 30 3PZ -0.30724 0.29406 -0.50932 0.56269 -0.19346 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95068 3.19852 3.42897 3.42897 3.90460 1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72562 0.00000 0.00000 0.89694 3 2PX 0.03645 0.00000 0.00000 0.84049 0.00000 4 2PY 0.00000 0.00000 0.84049 0.00000 0.00000 5 2PZ 0.00000 -0.41193 0.00000 0.00000 0.39013 6 3S 0.00000 2.02297 0.00000 0.00000 2.56989 7 3PX -0.37306 0.00000 0.00000 0.98055 0.00000 8 3PY 0.00000 0.00000 0.98055 0.00000 0.00000 9 3PZ 0.00000 -0.40238 0.00000 0.00000 -0.18349 10 4XX 0.00000 -0.11246 -0.82257 0.00000 -1.76461 11 4YY 0.00000 -0.11246 0.82257 0.00000 -1.76461 12 4ZZ 0.00000 -0.69938 0.00000 0.00000 -1.34715 13 4XY -0.75887 0.00000 0.00000 -0.94982 0.00000 14 4XZ 0.56644 0.00000 0.00000 -0.88989 0.00000 15 4YZ 0.00000 0.00000 -0.88989 0.00000 0.00000 16 2 H 1S 0.00000 -0.41678 -1.04143 0.00000 0.42435 17 2S 0.00000 -0.45541 -0.64734 0.00000 -0.38183 18 3PX 0.79283 0.00000 0.00000 -0.08439 0.00000 19 3PY 0.00000 0.66576 1.10898 0.00000 -0.43626 20 3PZ 0.00000 -0.28784 -0.46427 0.00000 0.25283 21 3 H 1S -0.00721 -0.41678 0.52071 0.90190 0.42435 22 2S -0.13454 -0.45541 0.32367 0.56061 -0.38183 23 3PX 0.12265 -0.57656 0.51675 0.81064 0.37781 24 3PY -0.38693 -0.33288 0.21395 0.51675 0.21813 25 3PZ 0.33509 -0.28784 0.23214 0.40207 0.25283 26 4 H 1S 0.00721 -0.41678 0.52071 -0.90190 0.42435 27 2S 0.13454 -0.45541 0.32367 -0.56061 -0.38183 28 3PX 0.12265 0.57656 -0.51675 0.81064 -0.37781 29 3PY 0.38693 -0.33288 0.21395 -0.51675 0.21813 30 3PZ -0.33509 -0.28784 0.23214 -0.40207 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63524 6 3S -0.21146 0.45691 0.00000 0.00000 0.30089 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51112 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27043 -0.10456 17 2S 0.00179 -0.00589 0.00000 0.20088 -0.08173 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23420 -0.13522 -0.10456 22 2S 0.00179 -0.00589 -0.17396 -0.10044 -0.08173 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10083 0.23420 -0.13522 -0.10456 27 2S 0.00179 -0.00589 0.17396 -0.10044 -0.08173 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27934 0.00000 0.00000 0.41435 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07486 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03265 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07486 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03265 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03265 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 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 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 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 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01084 0.00626 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 0.00036 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01084 0.00626 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 -0.00036 0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13364 0.09861 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 -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13364 0.09861 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13364 0.09861 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 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 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63524 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26542 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 -0.01376 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 -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 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 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 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 0.00107 6 7 8 9 10 6 3S 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41435 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 -0.02373 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 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 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 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 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 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 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 0.00181 0.00036 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 0.00036 0.00156 0.00290 0.00097 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 0.00036 0.00156 0.00290 0.00097 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 0.21142 17 2S 0.08797 0.09861 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 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -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 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -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 0.21142 22 2S 0.08797 0.09861 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 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -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 0.21142 27 2S 0.08797 0.09861 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 0.79170 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96720 6 3S 0.90995 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77848 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703111 0.337971 0.337971 0.337971 2 H 0.337971 0.487760 -0.032370 -0.032370 3 H 0.337971 -0.032370 0.487760 -0.032370 4 H 0.337971 -0.032370 -0.032370 0.487760 Mulliken charges: 1 1 N -0.717025 2 H 0.239008 3 H 0.239008 4 H 0.239008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1592 YY= -6.1592 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6141 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7132 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189453439085D+01 E-N=-1.556686078326D+02 KE= 5.604586365676D+01 Symmetry A' KE= 5.342563000867D+01 Symmetry A" KE= 2.620233648086D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305681 21.960789 2 (A1)--O -0.844664 1.812560 3 (E)--O -0.450296 1.310117 4 (E)--O -0.450296 1.310117 5 (A1)--O -0.253181 1.629349 6 (A1)--V 0.079852 1.024129 7 (E)--V 0.169227 1.055078 8 (E)--V 0.169227 1.055078 9 (E)--V 0.678508 1.653209 10 (E)--V 0.678508 1.653209 11 (A1)--V 0.714368 2.707916 12 (E)--V 0.875554 2.900602 13 (E)--V 0.875554 2.900602 14 (A1)--V 0.885546 2.592145 15 (A1)--V 1.133736 2.048005 16 (E)--V 1.418779 2.413203 17 (E)--V 1.418779 2.413203 18 (A1)--V 1.830482 2.869801 19 (A2)--V 2.093787 2.922645 20 (E)--V 2.242236 3.248041 21 (E)--V 2.242236 3.248041 22 (E)--V 2.346374 3.392897 23 (E)--V 2.346374 3.392897 24 (A1)--V 2.792608 3.726820 25 (E)--V 2.950675 3.924520 26 (E)--V 2.950675 3.924520 27 (A1)--V 3.198521 5.751747 28 (E)--V 3.428971 5.351925 29 (E)--V 3.428971 5.351925 30 (A1)--V 3.904600 8.821286 Total kinetic energy from orbitals= 5.604586365676D+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 optfreq 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 -14.16808 2 N 1 S Val( 2S) 1.53304 -0.57737 3 N 1 S Ryd( 3S) 0.00043 1.20839 4 N 1 S Ryd( 4S) 0.00000 3.73003 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83295 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41116 12 N 1 dxz Ryd( 3d) 0.00163 2.29436 13 N 1 dyz Ryd( 3d) 0.00163 2.29436 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41116 15 N 1 dz2 Ryd( 3d) 0.00194 2.07967 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00034 2.31979 19 H 2 py Ryd( 2p) 0.00053 2.93332 20 H 2 pz Ryd( 2p) 0.00066 2.40559 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00048 2.77994 24 H 3 py Ryd( 2p) 0.00039 2.47317 25 H 3 pz Ryd( 2p) 0.00066 2.40559 26 H 4 S Val( 1S) 0.62250 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00048 2.77994 29 H 4 py Ryd( 2p) 0.00039 2.47317 30 H 4 pz Ryd( 2p) 0.00066 2.40559 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11103 0.01429 8.12513 H 2 0.37504 0.00000 0.62250 0.00246 0.62496 H 3 0.37504 0.00000 0.62250 0.00246 0.62496 H 4 0.37504 0.00000 0.62250 0.00246 0.62496 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0000 0.0017 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0000 0.1501 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 -0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0015 -0.0009 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1300 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31758 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20803 7. RY*( 2) N 1 0.00000 3.73003 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40913 12. RY*( 7) N 1 0.00000 2.29069 13. RY*( 8) N 1 0.00000 2.29047 14. RY*( 9) N 1 0.00000 2.40935 15. RY*( 10) N 1 0.00000 2.08109 16. RY*( 1) H 2 0.00112 1.11317 17. RY*( 2) H 2 0.00045 1.84857 18. RY*( 3) H 2 0.00034 2.31979 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11317 21. RY*( 2) H 3 0.00045 1.84857 22. RY*( 3) H 3 0.00034 2.31979 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11317 25. RY*( 2) H 4 0.00045 1.84857 26. RY*( 3) H 4 0.00034 2.31979 27. RY*( 4) H 4 0.00000 2.94717 28. BD*( 1) N 1 - H 2 0.00000 0.48618 29. BD*( 1) N 1 - H 3 0.00000 0.48618 30. BD*( 1) N 1 - H 4 0.00000 0.48618 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RB3LYP|6-31G(d,p)|H3N1|RR1210|05-F eb-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity pop=(ful,nbo) ||nh3 optfreq||0,1|N,0.,0.,-0.1033251813|H,-0.0000000006,-0.9371695748 ,0.2941434007|H,-0.8116126592,0.468584788,0.2941434007|H,0.8116126598, 0.4685847869,0.2941434007||Version=EM64W-G09RevD.01|State=1-A1|HF=-56. 5577686|RMSD=9.130e-009|RMSF=4.781e-006|Dipole=0.,0.,0.7264856|Quadrup ole=0.6352329,0.6352329,-1.2704659,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]| |@ IT IS BY LOGIC THAT WE PROVE, BUT BY INTUITION THAT WE DISCOVER. -- J.H.POINCARE (1854-1912) Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 10:40:53 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=-5,116=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: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\nh3_optf_pop.chk" ----------- nh3 optfreq ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1033251813 H,0,-0.0000000006,-0.9371695748,0.2941434007 H,0,-0.8116126592,0.468584788,0.2941434007 H,0,0.8116126598,0.4685847869,0.2941434007 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7429 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7429 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7429 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8605 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 -0.103325 2 1 0 0.000000 -0.937170 0.294143 3 1 0 -0.811613 0.468585 0.294143 4 1 0 0.811613 0.468585 0.294143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017973 0.000000 3 H 1.017973 1.623225 0.000000 4 H 1.017973 1.623225 1.623225 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 0.119241 2 1 0 0.000000 0.937170 -0.278228 3 1 0 -0.811613 -0.468585 -0.278228 4 1 0 0.811613 -0.468585 -0.278228 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7271719 293.7271719 190.3156211 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 11.8945343908 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rr1210\work\1st yearlab\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=991313. 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) = -56.5577686252 A.U. after 1 cycles NFock= 1 Conv=0.49D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=969307. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.55D-13 2.11D-07. InvSVY: IOpt=1 It= 1 EMax= 1.19D-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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13374 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83048 2.09379 2.24224 Alpha virt. eigenvalues -- 2.24224 2.34637 2.34637 2.79261 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42897 3.42897 3.90460 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41531 0.00000 0.00000 0.16191 3 2PX 0.00000 0.00000 0.00000 0.47878 0.00000 4 2PY 0.00000 0.00000 0.47878 0.00000 0.00000 5 2PZ -0.00146 -0.10803 0.00000 0.00000 0.55313 6 3S 0.00385 0.41232 0.00000 0.00000 0.35253 7 3PX 0.00000 0.00000 0.00000 0.23043 0.00000 8 3PY 0.00000 0.00000 0.23043 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45260 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000 16 2 H 1S 0.00011 0.14703 0.28242 0.00000 -0.06580 17 2S -0.00042 0.02021 0.20978 0.00000 -0.06994 18 3PX 0.00000 0.00000 0.00000 0.01311 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14703 -0.14121 -0.24458 -0.06580 22 2S -0.00042 0.02021 -0.10489 -0.18167 -0.06994 23 3PX -0.00021 0.01588 -0.00874 -0.00203 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14703 -0.14121 0.24458 -0.06580 27 2S -0.00042 0.02021 -0.10489 0.18167 -0.06994 28 3PX 0.00021 -0.01588 0.00874 -0.00203 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41597 0.00000 0.00000 -0.34636 4 2PY 0.00000 0.00000 -0.41597 -0.34636 0.00000 5 2PZ -0.19608 0.00000 0.00000 0.00000 0.00000 6 3S 1.81056 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00230 0.00000 0.00000 1.08770 8 3PY 0.00000 0.00000 -1.00230 1.08770 0.00000 9 3PZ -0.47379 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.11800 0.00000 11 4YY -0.04056 0.00000 0.00623 -0.11800 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00719 0.00000 0.00000 0.13626 14 4XZ 0.00000 -0.01449 0.00000 0.00000 0.08631 15 4YZ 0.00000 0.00000 0.01449 0.08631 0.00000 16 2 H 1S -0.05315 0.00000 0.10313 -0.77132 0.00000 17 2S -0.91770 0.00000 1.63192 0.15057 0.00000 18 3PX 0.00000 0.00805 0.00000 0.00000 0.05411 19 3PY -0.00815 0.00000 0.00013 0.00832 0.00000 20 3PZ 0.00265 0.00000 -0.00539 0.01596 0.00000 21 3 H 1S -0.05315 0.08931 -0.05157 0.38566 0.66799 22 2S -0.91770 1.41328 -0.81596 -0.07529 -0.13040 23 3PX 0.00706 0.00191 0.00355 -0.01983 0.01977 24 3PY 0.00408 -0.00355 -0.00601 0.04267 -0.01983 25 3PZ 0.00265 -0.00466 0.00269 -0.00798 -0.01383 26 4 H 1S -0.05315 -0.08931 -0.05157 0.38566 -0.66799 27 2S -0.91770 -1.41328 -0.81596 -0.07529 0.13040 28 3PX -0.00706 0.00191 -0.00355 0.01983 0.01977 29 3PY 0.00408 0.00355 -0.00601 0.04267 0.01983 30 3PZ 0.00265 0.00466 0.00269 -0.00798 0.01383 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87555 0.87555 0.88555 1.13374 1 1 N 1S 0.01152 0.00000 0.00000 0.06787 -0.07922 2 2S -0.12801 0.00000 0.00000 -0.67792 -1.49874 3 2PX 0.00000 -0.88746 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88746 0.00000 0.00000 5 2PZ -0.96690 0.00000 0.00000 0.07974 0.15967 6 3S -0.16743 0.00000 0.00000 1.06802 3.94917 7 3PX 0.00000 1.54924 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54924 0.00000 0.00000 9 3PZ 1.13535 0.00000 0.00000 0.05468 -0.74737 10 4XX -0.08155 0.00000 0.14604 0.05895 -0.37784 11 4YY -0.08155 0.00000 -0.14604 0.05895 -0.37784 12 4ZZ -0.04338 0.00000 0.00000 -0.21489 -0.04249 13 4XY 0.00000 -0.16864 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12870 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12870 0.00000 0.00000 16 2 H 1S 0.00345 0.00000 -0.46188 0.64627 -0.30293 17 2S 0.20537 0.00000 1.58484 -0.58628 -0.77970 18 3PX 0.00000 -0.03636 0.00000 0.00000 0.00000 19 3PY -0.05280 0.00000 -0.14792 0.11196 -0.01880 20 3PZ 0.00870 0.00000 0.07698 0.01077 -0.08701 21 3 H 1S 0.00345 -0.40000 0.23094 0.64627 -0.30293 22 2S 0.20537 1.37252 -0.79242 -0.58628 -0.77970 23 3PX 0.04573 0.10185 -0.07979 -0.09696 0.01628 24 3PY 0.02640 0.07979 -0.00971 -0.05598 0.00940 25 3PZ 0.00870 0.06666 -0.03849 0.01077 -0.08701 26 4 H 1S 0.00345 0.40000 0.23094 0.64627 -0.30293 27 2S 0.20537 -1.37252 -0.79242 -0.58628 -0.77970 28 3PX -0.04573 0.10185 0.07979 0.09696 -0.01628 29 3PY 0.02640 -0.07979 -0.00971 -0.05598 0.00940 30 3PZ 0.00870 -0.06666 -0.03849 0.01077 -0.08701 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41878 1.41878 1.83048 2.09379 2.24224 1 1 N 1S 0.00000 0.00000 -0.06529 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65060 0.00000 0.00000 3 2PX 0.01933 0.00000 0.00000 0.00000 -0.15884 4 2PY 0.00000 0.01933 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01946 0.00000 0.00000 6 3S 0.00000 0.00000 1.92988 0.00000 0.00000 7 3PX 0.15545 0.00000 0.00000 0.00000 0.69178 8 3PY 0.00000 0.15545 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68229 0.00000 0.00000 10 4XX 0.00000 -0.35774 0.25681 0.00000 0.00000 11 4YY 0.00000 0.35774 0.25681 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87789 0.00000 0.00000 13 4XY -0.41308 0.00000 0.00000 0.00000 -0.44905 14 4XZ 0.51785 0.00000 0.00000 0.00000 -0.22624 15 4YZ 0.00000 0.51785 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07433 -0.47186 0.00000 0.00000 17 2S 0.00000 -0.02768 -0.28019 0.00000 0.00000 18 3PX -0.27504 0.00000 0.00000 0.58770 -0.34567 19 3PY 0.00000 0.10268 0.00654 0.00000 0.00000 20 3PZ 0.00000 0.26980 0.22797 0.00000 0.00000 21 3 H 1S 0.06437 0.03717 -0.47186 0.00000 0.45303 22 2S 0.02398 0.01384 -0.28019 0.00000 0.00454 23 3PX 0.00825 0.16356 -0.00566 -0.29385 -0.44022 24 3PY 0.16356 -0.18061 -0.00327 0.50897 -0.05459 25 3PZ -0.23365 -0.13490 0.22797 0.00000 0.30724 26 4 H 1S -0.06437 0.03717 -0.47186 0.00000 -0.45303 27 2S -0.02398 0.01384 -0.28019 0.00000 -0.00454 28 3PX 0.00825 -0.16356 0.00566 -0.29385 -0.44022 29 3PY -0.16356 -0.18061 -0.00327 -0.50897 0.05459 30 3PZ 0.23365 -0.13490 0.22797 0.00000 -0.30724 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24224 2.34637 2.34637 2.79261 2.95068 1 1 N 1S 0.00000 0.00000 0.00000 0.00259 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15534 0.00000 3 2PX 0.00000 0.17572 0.00000 0.00000 0.03645 4 2PY -0.15884 0.00000 0.17572 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09995 0.00000 6 3S 0.00000 0.00000 0.00000 0.40954 0.00000 7 3PX 0.00000 0.06151 0.00000 0.00000 -0.37306 8 3PY 0.69178 0.00000 0.06151 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50875 0.00000 10 4XX -0.38889 0.00000 0.34863 -0.29377 0.00000 11 4YY 0.38889 0.00000 -0.34863 -0.29377 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76678 0.00000 13 4XY 0.00000 0.40256 0.00000 0.00000 -0.75887 14 4XZ 0.00000 0.58964 0.00000 0.00000 0.56644 15 4YZ -0.22624 0.00000 0.58964 0.00000 0.00000 16 2 H 1S -0.52312 0.00000 0.34203 -0.07343 0.00000 17 2S -0.00524 0.00000 -0.27317 -0.12524 0.00000 18 3PX 0.00000 -0.30570 0.00000 0.00000 0.79283 19 3PY -0.47174 0.00000 0.03877 0.30778 0.00000 20 3PZ -0.35477 0.00000 -0.58811 0.56269 0.00000 21 3 H 1S 0.26156 -0.29620 -0.17101 -0.07343 -0.00721 22 2S 0.00262 0.23658 0.13659 -0.12524 -0.13454 23 3PX -0.05459 -0.04735 0.14916 -0.26654 0.12265 24 3PY -0.37719 0.14916 -0.21959 -0.15389 -0.38693 25 3PZ 0.17738 0.50932 0.29406 0.56269 0.33509 26 4 H 1S 0.26156 0.29620 -0.17101 -0.07343 0.00721 27 2S 0.00262 -0.23658 0.13659 -0.12524 0.13454 28 3PX 0.05459 -0.04735 -0.14916 0.26654 0.12265 29 3PY -0.37719 -0.14916 -0.21959 -0.15389 0.38693 30 3PZ 0.17738 -0.50932 0.29406 0.56269 -0.33509 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95068 3.19852 3.42897 3.42897 3.90460 1 1 N 1S 0.00000 -0.20400 0.00000 0.00000 -0.43095 2 2S 0.00000 0.72562 0.00000 0.00000 0.89694 3 2PX 0.00000 0.00000 0.84049 0.00000 0.00000 4 2PY -0.03645 0.00000 0.00000 0.84049 0.00000 5 2PZ 0.00000 -0.41193 0.00000 0.00000 0.39013 6 3S 0.00000 2.02297 0.00000 0.00000 2.56989 7 3PX 0.00000 0.00000 0.98055 0.00000 0.00000 8 3PY 0.37306 0.00000 0.00000 0.98055 0.00000 9 3PZ 0.00000 -0.40238 0.00000 0.00000 -0.18349 10 4XX 0.65720 -0.11246 0.00000 -0.82257 -1.76461 11 4YY -0.65720 -0.11246 0.00000 0.82257 -1.76461 12 4ZZ 0.00000 -0.69938 0.00000 0.00000 -1.34715 13 4XY 0.00000 0.00000 -0.94982 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88989 0.00000 0.00000 15 4YZ -0.56644 0.00000 0.00000 -0.88989 0.00000 16 2 H 1S -0.00833 -0.41678 0.00000 -1.04143 0.42435 17 2S -0.15536 -0.45541 0.00000 -0.64734 -0.38183 18 3PX 0.00000 0.00000 -0.08439 0.00000 0.00000 19 3PY 0.10074 0.66576 0.00000 1.10898 -0.43626 20 3PZ 0.38692 -0.28784 0.00000 -0.46427 0.25283 21 3 H 1S 0.00416 -0.41678 0.90190 0.52071 0.42435 22 2S 0.07768 -0.45541 0.56061 0.32367 -0.38183 23 3PX 0.38693 -0.57656 0.81064 0.51675 0.37781 24 3PY -0.56944 -0.33288 0.51675 0.21395 0.21813 25 3PZ -0.19346 -0.28784 0.40207 0.23214 0.25283 26 4 H 1S 0.00416 -0.41678 -0.90190 0.52071 0.42435 27 2S 0.07768 -0.45541 -0.56061 0.32367 -0.38183 28 3PX -0.38693 0.57656 0.81064 -0.51675 -0.37781 29 3PY -0.56944 -0.33288 -0.51675 0.21395 0.21813 30 3PZ -0.19346 -0.28784 -0.40207 0.23214 0.25283 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12242 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63524 6 3S -0.21146 0.45691 0.00000 0.00000 0.30089 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10652 0.00000 0.00000 0.51112 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02856 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02856 0.00000 16 2 H 1S -0.04860 0.10083 0.00000 0.27043 -0.10456 17 2S 0.00179 -0.00589 0.00000 0.20088 -0.08173 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10083 -0.23420 -0.13522 -0.10456 22 2S 0.00179 -0.00589 -0.17396 -0.10044 -0.08173 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00772 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10083 0.23420 -0.13522 -0.10456 27 2S 0.00179 -0.00589 0.17396 -0.10044 -0.08173 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00772 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.27934 0.00000 0.00000 0.41435 10 4XX -0.00460 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00460 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 0.00000 0.00000 -0.03302 0.00009 13 4XY 0.00000 -0.00627 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01374 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01374 0.00000 0.00070 16 2 H 1S 0.07486 0.00000 0.13016 -0.07375 -0.00933 17 2S -0.03265 0.00000 0.09668 -0.06526 -0.00564 18 3PX 0.00000 0.00604 0.00000 0.00000 0.00000 19 3PY -0.01215 0.00000 -0.00326 0.00559 0.00047 20 3PZ 0.01533 0.00000 0.00317 0.01365 -0.00016 21 3 H 1S 0.07486 -0.11272 -0.06508 -0.07375 0.00065 22 2S -0.03265 -0.08373 -0.04834 -0.06526 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01533 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 0.11272 -0.06508 -0.07375 0.00065 27 2S -0.03265 0.08373 -0.04834 -0.06526 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01533 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 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 0.00398 0.00180 0.00000 0.00000 -0.01685 17 2S 0.00425 0.00483 0.00000 0.00000 -0.01251 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 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01084 0.00626 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 0.00036 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01084 0.00626 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 -0.00036 0.00020 16 17 18 19 20 16 2 H 1S 0.21142 17 2S 0.13364 0.09861 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 -0.02786 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00753 0.00405 -0.00023 -0.00047 0.00014 25 3PZ -0.00246 -0.00342 -0.00016 -0.00001 0.00050 26 4 H 1S -0.02786 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00753 0.00405 0.00023 -0.00047 0.00014 30 3PZ -0.00246 -0.00342 0.00016 -0.00001 0.00050 21 22 23 24 25 21 3 H 1S 0.21142 22 2S 0.13364 0.09861 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02786 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21142 27 2S 0.13364 0.09861 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 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 2.06299 2 2S -0.02720 0.39978 3 2PX 0.00000 0.00000 0.45846 4 2PY 0.00000 0.00000 0.00000 0.45846 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63524 6 3S -0.03634 0.35433 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11458 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11458 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26542 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 -0.01376 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 -0.00165 0.02603 0.00000 0.08074 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 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 0.00107 26 4 H 1S -0.00165 0.02603 0.06056 0.02019 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 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 0.00107 6 7 8 9 10 6 3S 0.58860 7 3PX 0.00000 0.10620 8 3PY 0.00000 0.00000 0.10620 9 3PZ 0.00000 0.00000 0.00000 0.41435 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 -0.02373 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 0.03036 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 0.00000 0.04786 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 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 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03036 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 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 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 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 0.00181 0.00036 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 0.00036 0.00156 0.00290 0.00097 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 0.00036 0.00156 0.00290 0.00097 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 0.21142 17 2S 0.08797 0.09861 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 -0.00844 0.00013 0.00014 0.00000 22 2S -0.00844 -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 -0.00844 0.00013 0.00014 0.00000 27 2S -0.00844 -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 0.21142 22 2S 0.08797 0.09861 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 -0.00844 0.00027 0.00000 0.00000 27 2S -0.00844 -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 0.21142 27 2S 0.08797 0.09861 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 0.79170 3 2PX 0.75595 4 2PY 0.75595 5 2PZ 0.96720 6 3S 0.90995 7 3PX 0.39490 8 3PY 0.39490 9 3PZ 0.77848 10 4XX -0.00880 11 4YY -0.00880 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51679 17 2S 0.21970 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51679 22 2S 0.21970 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51679 27 2S 0.21970 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703111 0.337971 0.337971 0.337971 2 H 0.337971 0.487760 -0.032370 -0.032370 3 H 0.337971 -0.032370 0.487760 -0.032370 4 H 0.337971 -0.032370 -0.032370 0.487760 Mulliken charges: 1 1 N -0.717025 2 H 0.239008 3 H 0.239008 4 H 0.239008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391025 2 H 0.130341 3 H 0.130341 4 H 0.130341 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000001 Electronic spatial extent (au): = 26.2373 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1592 YY= -6.1592 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8544 YY= 0.8544 ZZ= -1.7088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6141 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7132 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2735 YYZZ= -3.2735 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189453439085D+01 E-N=-1.556686078592D+02 KE= 5.604586366682D+01 Symmetry A' KE= 5.342563002084D+01 Symmetry A" KE= 2.620233645981D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305681 21.960789 2 (A1)--O -0.844664 1.812560 3 (E)--O -0.450296 1.310117 4 (E)--O -0.450296 1.310117 5 (A1)--O -0.253181 1.629349 6 (A1)--V 0.079852 1.024129 7 (E)--V 0.169227 1.055078 8 (E)--V 0.169227 1.055078 9 (E)--V 0.678508 1.653209 10 (E)--V 0.678508 1.653209 11 (A1)--V 0.714368 2.707916 12 (E)--V 0.875554 2.900602 13 (E)--V 0.875554 2.900602 14 (A1)--V 0.885546 2.592145 15 (A1)--V 1.133736 2.048005 16 (E)--V 1.418779 2.413203 17 (E)--V 1.418779 2.413203 18 (A1)--V 1.830482 2.869801 19 (A2)--V 2.093787 2.922645 20 (E)--V 2.242236 3.248041 21 (E)--V 2.242236 3.248041 22 (E)--V 2.346374 3.392897 23 (E)--V 2.346374 3.392897 24 (A1)--V 2.792608 3.726820 25 (E)--V 2.950675 3.924520 26 (E)--V 2.950675 3.924520 27 (A1)--V 3.198521 5.751747 28 (E)--V 3.428971 5.351925 29 (E)--V 3.428971 5.351925 30 (A1)--V 3.904600 8.821286 Total kinetic energy from orbitals= 5.604586366682D+01 Exact polarizability: 9.827 0.000 9.827 0.000 0.000 6.068 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.117 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 optfreq 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 -14.16808 2 N 1 S Val( 2S) 1.53304 -0.57737 3 N 1 S Ryd( 3S) 0.00043 1.20839 4 N 1 S Ryd( 4S) 0.00000 3.73003 5 N 1 px Val( 2p) 1.37252 -0.16298 6 N 1 px Ryd( 3p) 0.00158 0.77568 7 N 1 py Val( 2p) 1.37252 -0.16298 8 N 1 py Ryd( 3p) 0.00158 0.77568 9 N 1 pz Val( 2p) 1.83295 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41116 12 N 1 dxz Ryd( 3d) 0.00163 2.29436 13 N 1 dyz Ryd( 3d) 0.00163 2.29436 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41116 15 N 1 dz2 Ryd( 3d) 0.00194 2.07967 16 H 2 S Val( 1S) 0.62250 0.13596 17 H 2 S Ryd( 2S) 0.00093 0.57863 18 H 2 px Ryd( 2p) 0.00034 2.31979 19 H 2 py Ryd( 2p) 0.00053 2.93332 20 H 2 pz Ryd( 2p) 0.00066 2.40559 21 H 3 S Val( 1S) 0.62250 0.13596 22 H 3 S Ryd( 2S) 0.00093 0.57863 23 H 3 px Ryd( 2p) 0.00048 2.77994 24 H 3 py Ryd( 2p) 0.00039 2.47317 25 H 3 pz Ryd( 2p) 0.00066 2.40559 26 H 4 S Val( 1S) 0.62250 0.13596 27 H 4 S Ryd( 2S) 0.00093 0.57863 28 H 4 px Ryd( 2p) 0.00048 2.77994 29 H 4 py Ryd( 2p) 0.00039 2.47317 30 H 4 pz Ryd( 2p) 0.00066 2.40559 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12513 1.99982 6.11103 0.01429 8.12513 H 2 0.37504 0.00000 0.62250 0.00246 0.62496 H 3 0.37504 0.00000 0.62250 0.00246 0.62496 H 4 0.37504 0.00000 0.62250 0.00246 0.62496 ======================================================================= * Total * 0.00000 1.99982 7.97852 0.02166 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97852 ( 99.7315% of 8) Natural Minimal Basis 9.97834 ( 99.7834% of 10) Natural Rydberg Basis 0.02166 ( 0.2166% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01) H 2 1S( 0.62) H 3 1S( 0.62) H 4 1S( 0.62) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99428 0.00572 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99428 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00572 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00572 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0014 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0014 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.22( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0000 0.0017 -0.5218 17. (0.00045) RY*( 2) H 2 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.0000 0.1501 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 -0.0015 -0.0009 -0.5218 21. (0.00045) RY*( 2) H 3 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 -0.1300 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8531 0.0015 -0.0009 -0.5218 25. (0.00045) RY*( 2) H 4 s( 26.59%)p 2.76( 73.41%) -0.0017 0.5157 0.1300 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60417 2. BD ( 1) N 1 - H 3 1.99909 -0.60417 3. BD ( 1) N 1 - H 4 1.99909 -0.60417 4. CR ( 1) N 1 1.99982 -14.16768 5. LP ( 1) N 1 1.99721 -0.31758 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20803 7. RY*( 2) N 1 0.00000 3.73003 8. RY*( 3) N 1 0.00000 0.77341 9. RY*( 4) N 1 0.00000 0.77341 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40913 12. RY*( 7) N 1 0.00000 2.29069 13. RY*( 8) N 1 0.00000 2.29047 14. RY*( 9) N 1 0.00000 2.40935 15. RY*( 10) N 1 0.00000 2.08109 16. RY*( 1) H 2 0.00112 1.11317 17. RY*( 2) H 2 0.00045 1.84857 18. RY*( 3) H 2 0.00034 2.31979 19. RY*( 4) H 2 0.00000 2.94717 20. RY*( 1) H 3 0.00112 1.11317 21. RY*( 2) H 3 0.00045 1.84857 22. RY*( 3) H 3 0.00034 2.31979 23. RY*( 4) H 3 0.00000 2.94717 24. RY*( 1) H 4 0.00112 1.11317 25. RY*( 2) H 4 0.00045 1.84857 26. RY*( 3) H 4 0.00034 2.31979 27. RY*( 4) H 4 0.00000 2.94717 28. BD*( 1) N 1 - H 2 0.00000 0.48618 29. BD*( 1) N 1 - H 3 0.00000 0.48618 30. BD*( 1) N 1 - H 4 0.00000 0.48618 ------------------------------- Total Lewis 9.99428 ( 99.9428%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00572 ( 0.0572%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.5317 -11.4961 -0.0032 0.0245 0.1413 24.8480 Low frequencies --- 1089.8131 1694.1846 1694.1850 Diagonal vibrational polarizability: 0.1276411 0.1276423 3.2969735 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1089.8131 1694.1846 1694.1850 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8257 1.8001 1.8001 IR Inten -- 145.4027 13.5533 13.5535 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.0464 3589.5070 3589.5071 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2499 8.2620 8.2620 IR Inten -- 1.0603 0.2713 0.2714 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.15 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.15 -0.56 0.34 0.27 ------------------- - 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 -- 6.14428 6.14428 9.48289 X -0.33101 0.94363 0.00000 Y 0.94363 0.33101 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09666 14.09666 9.13370 Rotational constants (GHZ): 293.72717 293.72717 190.31562 Zero-point vibrational energy 90427.2 (Joules/Mol) 21.61261 (Kcal/Mol) Vibrational temperatures: 1568.00 2437.55 2437.55 4979.67 5164.49 (Kelvin) 5164.49 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.325 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285222D-07 -7.544817 -17.372583 Total V=0 0.198299D+09 8.297320 19.105286 Vib (Bot) 0.144668D-15 -15.839628 -36.472092 Vib (V=0) 0.100579D+01 0.002509 0.005777 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713947D+02 1.853666 4.268224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000013898 2 1 0.000000000 0.000002364 -0.000004633 3 1 0.000002047 -0.000001182 -0.000004633 4 1 -0.000002047 -0.000001182 -0.000004633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013898 RMS 0.000004781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004309 RMS 0.000003744 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 0.44942 R2 -0.00255 0.44942 R3 -0.00255 -0.00255 0.44942 A1 0.00871 0.00871 -0.00723 0.05338 A2 0.02141 -0.00144 0.02398 -0.04152 0.14026 A3 -0.00144 0.02141 0.02398 -0.04152 -0.02109 D1 -0.01807 -0.01807 -0.01190 -0.02514 -0.00320 A3 D1 A3 0.14026 D1 -0.00320 0.03081 ITU= 0 Eigenvalues --- 0.04543 0.15064 0.15957 0.44962 0.45376 Eigenvalues --- 0.45395 Angle between quadratic step and forces= 37.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003422 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.05D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00000 0.00000 -0.00002 -0.00002 1.92367 R2 1.92369 0.00000 0.00000 -0.00002 -0.00002 1.92367 R3 1.92369 0.00000 0.00000 -0.00002 -0.00002 1.92367 A1 1.84556 0.00000 0.00000 0.00006 0.00006 1.84562 A2 1.84556 0.00000 0.00000 0.00006 0.00006 1.84562 A3 1.84556 0.00000 0.00000 0.00006 0.00006 1.84562 D1 -1.95233 0.00000 0.00000 -0.00011 -0.00011 -1.95244 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000071 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.828500D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7429 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7429 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7429 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8605 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RB3LYP|6-31G(d,p)|H3N1|RR1210|05-F eb-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||nh3 optfreq||0,1|N,0.,0.,-0.1033251813|H,-0.0000000006,-0 .9371695748,0.2941434007|H,-0.8116126592,0.468584788,0.2941434007|H,0. 8116126598,0.4685847869,0.2941434007||Version=EM64W-G09RevD.01|State=1 -A1|HF=-56.5577686|RMSD=4.919e-010|RMSF=4.781e-006|ZeroPoint=0.0344419 |Thermal=0.0373048|Dipole=0.,0.,0.7264856|DipoleDeriv=-0.308828,0.,0., 0.,-0.308834,-0.0000042,0.,0.0000011,-0.555412,0.1613232,0.,0.,0.,0.04 45653,0.0937823,0.,0.1861497,0.1851335,0.0737536,0.0505565,0.0812177,0 .0505571,0.132134,-0.0468901,0.1612111,-0.0930751,0.1851364,0.0737536, -0.0505565,-0.0812177,-0.0505571,0.132134,-0.0468901,-0.1612111,-0.093 0751,0.1851364|Polar=9.8268415,0.,9.8267929,0.,0.000025,6.0677848|PG=C 03V [C3(N1),3SGV(H1)]|NImag=0||0.63142758,0.,0.63142732,0.,-0.00000180 ,0.22819468,-0.06038657,0.,0.,0.05984747,0.,-0.36056462,0.11892062,0., 0.39651712,0.,0.17856252,-0.07606537,0.,-0.14159920,0.07584658,-0.2855 2030,0.12998082,0.10298771,0.00026974,-0.00278029,0.00242376,0.3123497 1,0.12998105,-0.13543122,-0.05945986,0.03438362,-0.01797645,-0.0184814 5,-0.14578224,0.14401488,0.15463921,-0.08928081,-0.07606501,-0.0147935 3,0.01133976,0.00010939,-0.12262850,0.07079960,0.07584658,-0.28552030, -0.12998082,-0.10298771,0.00026974,0.00278029,-0.00242376,-0.02709954, -0.01858195,-0.01721729,0.31234971,-0.12998105,-0.13543122,-0.05945986 ,-0.03438362,-0.01797645,-0.01848145,0.01858195,0.00939284,0.00714169, 0.14578224,0.14401488,-0.15463921,-0.08928081,-0.07606501,0.01479353,0 .01133976,0.00010939,0.01721729,0.00714169,0.00010939,0.12262850,0.070 79960,0.07584658||0.,0.,-0.00001390,0.,-0.00000236,0.00000463,-0.00000 205,0.00000118,0.00000463,0.00000205,0.00000118,0.00000463|||@ A SLIP OF THE FOOT YOU MAY SOON RECOVER, BUT A SLIP OF THE TONGUE YOU MAY NEVER GET OVER. -- BEN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 10:41:01 2016.