Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7584. 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 25-Feb-2019 ****************************************** %chk=C:\Users\cd1618\OneDrive - Imperial College London\cd1618NHrun3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ----------- cd1618NH3_3 ----------- 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (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=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4439718831 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 2.46294 Alpha virt. eigenvalues -- 2.46294 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 0.44473 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44473 0.00000 5 2PZ -0.00136 -0.07872 0.00000 0.00000 0.54559 6 3S 0.00293 0.49064 0.00000 0.00000 0.35776 7 3PX 0.00000 0.00000 0.25080 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25080 0.00000 9 3PZ 0.00054 -0.04665 0.00000 0.00000 0.42821 10 4XX -0.00784 -0.00240 0.00000 -0.01106 -0.00130 11 4YY -0.00784 -0.00240 0.00000 0.01106 -0.00130 12 4ZZ -0.00776 -0.01288 0.00000 0.00000 -0.03060 13 4XY 0.00000 0.00000 -0.01277 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02306 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02306 0.00000 16 2 H 1S 0.00021 0.10053 0.00000 0.26133 -0.08810 17 2S -0.00017 0.03280 0.00000 0.26594 -0.13661 18 3PX 0.00000 0.00000 0.00780 0.00000 0.00000 19 3PY -0.00014 -0.01273 0.00000 -0.01332 0.00405 20 3PZ 0.00002 0.00401 0.00000 0.00601 0.01133 21 3 H 1S 0.00021 0.10053 -0.22632 -0.13067 -0.08810 22 2S -0.00017 0.03280 -0.23031 -0.13297 -0.13661 23 3PX 0.00012 0.01103 -0.00804 -0.00915 -0.00351 24 3PY 0.00007 0.00637 -0.00915 0.00252 -0.00203 25 3PZ 0.00002 0.00401 -0.00520 -0.00300 0.01133 26 4 H 1S 0.00021 0.10053 0.22632 -0.13067 -0.08810 27 2S -0.00017 0.03280 0.23031 -0.13297 -0.13661 28 3PX -0.00012 -0.01103 -0.00804 0.00915 0.00351 29 3PY 0.00007 0.00637 0.00915 0.00252 -0.00203 30 3PZ 0.00002 0.00401 0.00520 -0.00300 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 0.00000 0.48588 0.00000 0.00000 4 2PY 0.00000 -0.48588 0.00000 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 0.80903 7 3PX 0.00000 0.00000 0.74037 0.00000 0.00000 8 3PY 0.00000 -0.74037 0.00000 0.00000 0.00000 9 3PZ -0.39079 0.00000 0.00000 -0.72970 0.77243 10 4XX -0.03197 -0.01169 0.00000 0.03830 -0.02784 11 4YY -0.03197 0.01169 0.00000 0.03830 -0.02784 12 4ZZ -0.01268 0.00000 0.00000 -0.07975 -0.13815 13 4XY 0.00000 0.00000 0.01349 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00665 0.00000 0.00000 15 4YZ 0.00000 0.00665 0.00000 0.00000 0.00000 16 2 H 1S -0.13822 0.17675 0.00000 0.51660 0.42315 17 2S -0.63893 1.00734 0.00000 -0.64215 -0.37941 18 3PX 0.00000 0.00000 0.01067 0.00000 0.00000 19 3PY -0.00950 0.01344 0.00000 0.03673 0.01148 20 3PZ -0.00165 -0.00875 0.00000 -0.00963 0.03507 21 3 H 1S -0.13822 -0.08838 0.15307 0.51660 0.42315 22 2S -0.63893 -0.50367 0.87238 -0.64215 -0.37941 23 3PX 0.00823 0.01044 -0.00741 -0.03181 -0.00994 24 3PY 0.00475 -0.00464 -0.01044 -0.01837 -0.00574 25 3PZ -0.00165 0.00437 -0.00757 -0.00963 0.03507 26 4 H 1S -0.13822 -0.08838 -0.15307 0.51660 0.42315 27 2S -0.63893 -0.50367 -0.87238 -0.64215 -0.37941 28 3PX -0.00823 -0.01044 -0.00741 0.03181 0.00994 29 3PY 0.00475 -0.00464 0.01044 -0.01837 -0.00574 30 3PZ -0.00165 0.00437 0.00757 -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 0.00000 -0.17850 -0.96101 0.00000 0.00000 4 2PY 0.17850 0.00000 0.00000 -0.96101 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 0.00000 0.21098 1.56539 0.00000 0.00000 8 3PY -0.21098 0.00000 0.00000 1.56539 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.52117 10 4XX 0.15016 0.00000 0.00000 0.05868 -0.37083 11 4YY -0.15016 0.00000 0.00000 -0.05868 -0.37083 12 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.13331 13 4XY 0.00000 -0.17339 0.06775 0.00000 0.00000 14 4XZ 0.00000 -0.10242 0.03148 0.00000 0.00000 15 4YZ 0.10242 0.00000 0.00000 0.03148 0.00000 16 2 H 1S -0.96748 0.00000 0.00000 -0.08844 -0.25789 17 2S 1.15367 0.00000 0.00000 -0.70304 -0.47146 18 3PX 0.00000 -0.05462 0.06511 0.00000 0.00000 19 3PY 0.01506 0.00000 0.00000 0.09512 0.00821 20 3PZ 0.01255 0.00000 0.00000 -0.01365 -0.06463 21 3 H 1S 0.48374 -0.83786 0.07659 0.04422 -0.25789 22 2S -0.57684 0.99911 0.60885 0.35152 -0.47146 23 3PX -0.01713 -0.02495 0.08762 0.01299 -0.00711 24 3PY 0.04473 0.01713 0.01299 0.07261 -0.00410 25 3PZ -0.00627 0.01087 0.01182 0.00682 -0.06463 26 4 H 1S 0.48374 0.83786 -0.07659 0.04422 -0.25789 27 2S -0.57684 -0.99911 -0.60885 0.35152 -0.47146 28 3PX 0.01713 -0.02495 0.08762 -0.01299 0.00711 29 3PY 0.04473 -0.01713 -0.01299 0.07261 -0.00410 30 3PZ -0.00627 -0.01087 -0.01182 0.00682 -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 -0.05033 0.00000 0.00000 0.00000 0.27622 4 2PY 0.00000 -0.05033 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 0.15556 0.00000 0.00000 0.00000 -0.28830 8 3PY 0.00000 0.15556 0.00000 -0.28830 0.00000 9 3PZ 0.00000 0.00000 0.29186 0.00000 0.00000 10 4XX 0.00000 -0.39801 -0.36987 0.44076 0.00000 11 4YY 0.00000 0.39801 -0.36987 -0.44076 0.00000 12 4ZZ 0.00000 0.00000 0.80437 0.00000 0.00000 13 4XY -0.45958 0.00000 0.00000 0.00000 0.50895 14 4XZ 0.60106 0.00000 0.00000 0.00000 0.42887 15 4YZ 0.00000 0.60106 0.00000 0.42887 0.00000 16 2 H 1S 0.00000 -0.07747 0.22619 0.46761 0.00000 17 2S 0.00000 -0.01044 -0.00973 -0.24375 0.00000 18 3PX -0.26121 0.00000 0.00000 0.00000 0.13012 19 3PY 0.00000 0.08815 0.08445 0.41735 0.00000 20 3PZ 0.00000 0.31259 -0.24333 0.00027 0.00000 21 3 H 1S 0.06710 0.03874 0.22619 -0.23380 -0.40496 22 2S 0.00904 0.00522 -0.00973 0.12188 0.21110 23 3PX 0.00081 0.15128 -0.07313 0.12438 0.34554 24 3PY 0.15128 -0.17387 -0.04222 0.20192 0.12438 25 3PZ -0.27071 -0.15630 -0.24333 -0.00013 -0.00023 26 4 H 1S -0.06710 0.03874 0.22619 -0.23380 0.40496 27 2S -0.00904 0.00522 -0.00973 0.12188 -0.21110 28 3PX 0.00081 -0.15128 0.07313 -0.12438 0.34554 29 3PY -0.15128 -0.17387 -0.04222 0.20192 -0.12438 30 3PZ 0.27071 -0.15630 -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 2.46294 1 1 N 1S 0.00000 0.00000 0.00000 -0.02005 0.00000 2 2S 0.00000 0.00000 0.00000 -0.12241 0.00000 3 2PX 0.00000 -0.06924 0.00000 0.00000 0.08479 4 2PY 0.00000 0.00000 0.06924 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 0.39081 0.00000 0.00000 -0.31402 8 3PY 0.00000 0.00000 -0.39081 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.43577 0.00000 10 4XX 0.00000 0.00000 -0.04193 -0.22945 0.00000 11 4YY 0.00000 0.00000 0.04193 -0.22945 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.40563 0.00000 13 4XY 0.00000 0.04842 0.00000 0.00000 -0.49044 14 4XZ 0.00000 0.33660 0.00000 0.00000 0.43869 15 4YZ 0.00000 0.00000 -0.33660 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00706 -0.02756 0.00000 17 2S 0.00000 0.00000 0.17940 -0.12049 0.00000 18 3PX 0.57776 -0.43070 0.00000 0.00000 0.67479 19 3PY 0.00000 0.00000 0.13695 0.28319 0.00000 20 3PZ 0.00000 0.00000 0.66510 0.50480 0.00000 21 3 H 1S 0.00000 0.00612 -0.00353 -0.02756 -0.02458 22 2S 0.00000 0.15537 -0.08970 -0.12049 -0.10189 23 3PX -0.28888 -0.21039 -0.12720 -0.24525 0.07027 24 3PY 0.50035 0.12720 0.35727 -0.14159 -0.34902 25 3PZ 0.00000 0.57599 -0.33255 0.50480 0.26500 26 4 H 1S 0.00000 -0.00612 -0.00353 -0.02756 0.02458 27 2S 0.00000 -0.15537 -0.08970 -0.12049 0.10189 28 3PX -0.28888 -0.21039 0.12720 0.24525 0.07027 29 3PY -0.50035 -0.12720 0.35727 -0.14159 0.34902 30 3PZ 0.00000 -0.57599 -0.33255 0.50480 -0.26500 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.46294 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 0.00000 0.11257 0.00000 4 2PY 0.08479 0.00000 0.11257 0.00000 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 0.00000 0.83305 0.00000 8 3PY -0.31402 0.00000 0.83305 0.00000 0.00000 9 3PZ 0.00000 -0.40329 0.00000 0.00000 -0.08107 10 4XX -0.42474 -0.12682 -0.65952 0.00000 -1.46581 11 4YY 0.42474 -0.12682 0.65952 0.00000 -1.46581 12 4ZZ 0.00000 -0.92512 0.00000 0.00000 -1.27548 13 4XY 0.00000 0.00000 0.00000 -0.76154 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.56567 0.00000 15 4YZ 0.43869 0.00000 -0.56567 0.00000 0.00000 16 2 H 1S 0.02838 -0.16226 -0.35650 0.00000 0.09256 17 2S 0.11765 -0.43911 -0.50299 0.00000 -0.19599 18 3PX 0.00000 0.00000 0.00000 -0.06488 0.00000 19 3PY -0.13124 0.58336 0.87206 0.00000 -0.26296 20 3PZ -0.30600 -0.20744 -0.32089 0.00000 0.11731 21 3 H 1S -0.01419 -0.16226 0.17825 0.30874 0.09256 22 2S -0.05883 -0.43911 0.25149 0.43560 -0.19599 23 3PX -0.34902 -0.50520 0.40571 0.63783 0.22773 24 3PY 0.47328 -0.29168 0.16936 0.40571 0.13148 25 3PZ 0.15300 -0.20744 0.16044 0.27790 0.11731 26 4 H 1S -0.01419 -0.16226 0.17825 -0.30874 0.09256 27 2S -0.05883 -0.43911 0.25149 -0.43560 -0.19599 28 3PX 0.34902 0.50520 -0.40571 0.63783 -0.22773 29 3PY 0.47328 -0.29168 0.16936 -0.40571 0.13148 30 3PZ 0.15300 -0.20744 0.16044 -0.27790 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 0.31312 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 6.850794 0.250760 0.250760 0.250760 2 H 0.250760 0.577813 -0.014799 -0.014799 3 H 0.250760 -0.014799 0.577813 -0.014799 4 H 0.250760 -0.014799 -0.014799 0.577813 Mulliken charges: 1 1 N -0.603074 2 H 0.201025 3 H 0.201025 4 H 0.201025 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.5974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5008 Tot= 1.5008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0801 YY= -6.0801 ZZ= -9.4890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1363 YY= 1.1363 ZZ= -2.2726 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.7433 ZZZ= -0.6886 XYY= 0.0000 XXY= -1.7433 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3995 YYYY= -14.3995 ZZZZ= -11.3160 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6554 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7998 XXZZ= -4.6054 YYZZ= -4.6054 XXYZ= 0.6554 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.296063662912D+00 E-N=-1.498729313603D+02 KE= 5.521577220675D+01 Symmetry A' KE= 5.300907535030D+01 Symmetry A" KE= 2.206696856451D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.373400 21.973918 2 (A1)--O -0.754874 1.844370 3 (E)--O -0.389831 1.103348 4 (E)--O -0.389831 1.103348 5 (A1)--O -0.244425 1.582901 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 2.332543 10 (A1)--V 0.734000 2.340885 11 (E)--V 0.735530 1.853598 12 (E)--V 0.735530 1.853598 13 (E)--V 0.787454 2.631462 14 (E)--V 0.787454 2.631462 15 (A1)--V 1.038153 2.035396 16 (E)--V 1.501497 2.439321 17 (E)--V 1.501497 2.439321 18 (A1)--V 1.709999 2.770309 19 (E)--V 1.800993 2.936298 20 (E)--V 1.800993 2.936298 21 (A2)--V 1.998554 2.762356 22 (E)--V 2.170663 2.964441 23 (E)--V 2.170663 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 4.284831 28 (E)--V 3.130125 4.244114 29 (E)--V 3.130125 4.244114 30 (A1)--V 3.690040 8.808469 Total kinetic energy from orbitals= 5.521577220675D+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: cd1618NH3_3 Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.28388 2 N 1 S Val( 2S) 1.72474 -0.67311 3 N 1 S Ryd( 3S) 0.00122 1.07696 4 N 1 S Ryd( 4S) 0.00000 3.56395 5 N 1 px Val( 2p) 1.31331 -0.20292 6 N 1 px Ryd( 3p) 0.00012 0.82214 7 N 1 py Val( 2p) 1.31331 -0.20292 8 N 1 py Ryd( 3p) 0.00012 0.82214 9 N 1 pz Val( 2p) 1.72087 -0.21258 10 N 1 pz Ryd( 3p) 0.00043 0.72200 11 N 1 dxy Ryd( 3d) 0.00038 2.12174 12 N 1 dxz Ryd( 3d) 0.00120 1.97304 13 N 1 dyz Ryd( 3d) 0.00120 1.97304 14 N 1 dx2y2 Ryd( 3d) 0.00038 2.12174 15 N 1 dz2 Ryd( 3d) 0.00105 1.91766 16 H 2 S Val( 1S) 0.63859 -0.06565 17 H 2 S Ryd( 2S) 0.00087 0.70543 18 H 2 px Ryd( 2p) 0.00010 2.14200 19 H 2 py Ryd( 2p) 0.00063 2.55986 20 H 2 pz Ryd( 2p) 0.00040 2.17346 21 H 3 S Val( 1S) 0.63859 -0.06565 22 H 3 S Ryd( 2S) 0.00087 0.70543 23 H 3 px Ryd( 2p) 0.00050 2.45540 24 H 3 py Ryd( 2p) 0.00023 2.24647 25 H 3 pz Ryd( 2p) 0.00040 2.17346 26 H 4 S Val( 1S) 0.63859 -0.06565 27 H 4 S Ryd( 2S) 0.00087 0.70543 28 H 4 px Ryd( 2p) 0.00050 2.45540 29 H 4 py Ryd( 2p) 0.00023 2.24647 30 H 4 pz Ryd( 2p) 0.00040 2.17346 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.07823 1.99989 6.07222 0.00612 8.07823 H 2 0.35941 0.00000 0.63859 0.00200 0.64059 H 3 0.35941 0.00000 0.63859 0.00200 0.64059 H 4 0.35941 0.00000 0.63859 0.00200 0.64059 ======================================================================= * Total * 0.00000 1.99989 7.98800 0.01212 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9943% of 2) Valence 7.98800 ( 99.8499% of 8) Natural Minimal Basis 9.98788 ( 99.8788% of 10) Natural Rydberg Basis 0.01212 ( 0.1212% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.72)2p( 4.35) H 2 1S( 0.64) H 3 1S( 0.64) H 4 1S( 0.64) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.98851 0.01149 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.98862 ( 99.858% of 8) ================== ============================ Total Lewis 9.98851 ( 99.885% of 10) ----------------------------------------------------- Valence non-Lewis 0.00732 ( 0.073% of 10) Rydberg non-Lewis 0.00417 ( 0.042% of 10) ================== ============================ Total non-Lewis 0.01149 ( 0.115% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99734) BD ( 1) N 1 - H 2 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.0000 0.0000 0.8160 0.0079 -0.4088 0.0085 0.0000 0.0000 -0.0247 -0.0139 0.0004 ( 31.92%) 0.5650* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0000 -0.0300 0.0044 2. (1.99734) BD ( 1) N 1 - H 3 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.7066 0.0068 0.4080 0.0039 0.4088 -0.0085 -0.0121 -0.0214 -0.0123 -0.0070 -0.0004 ( 31.92%) 0.5650* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 -0.0260 -0.0150 -0.0044 3. (1.99734) BD ( 1) N 1 - H 4 ( 68.08%) 0.8251* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 0.7066 0.0068 -0.4080 -0.0039 -0.4088 0.0085 -0.0121 -0.0214 0.0123 0.0070 0.0004 ( 31.92%) 0.5650* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 -0.0260 0.0150 0.0044 4. (1.99989) CR ( 1) N 1 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99660) LP ( 1) N 1 s( 50.21%)p 0.99( 49.74%)d 0.00( 0.05%) 0.0001 0.7084 0.0160 0.0000 0.0000 0.0000 0.0000 0.0000 0.7052 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0229 6. (0.00000) RY*( 1) N 1 s( 99.93%)p 0.00( 0.07%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00001) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.11( 0.03%)d99.99( 99.95%) 16. (0.00116) RY*( 1) H 2 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.0000 -0.1264 0.5110 17. (0.00012) RY*( 2) H 2 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.0000 0.3552 -0.7768 18. (0.00010) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.76%)p99.99( 99.24%) 20. (0.00116) RY*( 1) H 3 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 0.1095 0.0632 0.5110 21. (0.00012) RY*( 2) H 3 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 -0.3076 -0.1776 -0.7768 22. (0.00010) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.76%)p99.99( 99.24%) 24. (0.00116) RY*( 1) H 4 s( 72.29%)p 0.38( 27.71%) -0.0067 0.8502 -0.1095 0.0632 0.5110 25. (0.00012) RY*( 2) H 4 s( 27.04%)p 2.70( 72.96%) 0.0137 0.5198 0.3076 -0.1776 -0.7768 26. (0.00010) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.76%)p99.99( 99.24%) 28. (0.00244) BD*( 1) N 1 - H 2 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 0.0000 0.0000 -0.8160 -0.0079 0.4088 -0.0085 0.0000 0.0000 0.0247 0.0139 -0.0004 ( 68.08%) -0.8251* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0000 0.0300 -0.0044 29. (0.00244) BD*( 1) N 1 - H 3 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 0.4074 -0.0128 0.0000 -0.7066 -0.0068 -0.4080 -0.0039 -0.4088 0.0085 0.0121 0.0214 0.0123 0.0070 0.0004 ( 68.08%) -0.8251* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0008 0.0260 0.0150 0.0044 30. (0.00244) BD*( 1) N 1 - H 4 ( 31.92%) 0.5650* N 1 s( 16.61%)p 5.02( 83.31%)d 0.00( 0.08%) 0.0000 -0.4074 0.0128 0.0000 -0.7066 -0.0068 0.4080 0.0039 0.4088 -0.0085 0.0121 0.0214 -0.0123 -0.0070 -0.0004 ( 68.08%) -0.8251* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0008 0.0260 -0.0150 -0.0044 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 109.5 90.0 115.9 90.0 6.4 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 115.9 210.0 6.4 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 115.9 330.0 6.4 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - H 2 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 1. BD ( 1) N 1 - H 2 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 2. BD ( 1) N 1 - H 3 / 30. BD*( 1) N 1 - H 4 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 28. BD*( 1) N 1 - H 2 0.54 0.61 0.016 3. BD ( 1) N 1 - H 4 / 29. BD*( 1) N 1 - H 3 0.54 0.61 0.016 5. LP ( 1) N 1 / 16. RY*( 1) H 2 0.94 1.57 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.94 1.57 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.94 1.57 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99734 -0.47857 29(g),30(g) 2. BD ( 1) N 1 - H 3 1.99734 -0.47857 28(g),30(g) 3. BD ( 1) N 1 - H 4 1.99734 -0.47857 28(g),29(g) 4. CR ( 1) N 1 1.99989 -14.28365 5. LP ( 1) N 1 1.99660 -0.42670 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.07556 7. RY*( 2) N 1 0.00000 3.56395 8. RY*( 3) N 1 0.00000 0.82173 9. RY*( 4) N 1 0.00000 0.82173 10. RY*( 5) N 1 0.00001 0.72216 11. RY*( 6) N 1 0.00000 2.12000 12. RY*( 7) N 1 0.00000 1.97235 13. RY*( 8) N 1 0.00000 1.97213 14. RY*( 9) N 1 0.00000 2.12022 15. RY*( 10) N 1 0.00000 1.91840 16. RY*( 1) H 2 0.00116 1.14438 17. RY*( 2) H 2 0.00012 1.90515 18. RY*( 3) H 2 0.00010 2.14200 19. RY*( 4) H 2 0.00000 2.38496 20. RY*( 1) H 3 0.00116 1.14438 21. RY*( 2) H 3 0.00012 1.90515 22. RY*( 3) H 3 0.00010 2.14200 23. RY*( 4) H 3 0.00000 2.38496 24. RY*( 1) H 4 0.00116 1.14438 25. RY*( 2) H 4 0.00012 1.90515 26. RY*( 3) H 4 0.00010 2.14200 27. RY*( 4) H 4 0.00000 2.38496 28. BD*( 1) N 1 - H 2 0.00244 0.13089 29. BD*( 1) N 1 - H 3 0.00244 0.13089 30. BD*( 1) N 1 - H 4 0.00244 0.13089 ------------------------------- Total Lewis 9.98851 ( 99.8851%) Valence non-Lewis 0.00732 ( 0.0732%) Rydberg non-Lewis 0.00417 ( 0.0417%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.055465703 2 1 0.000000000 -0.101463252 -0.018488568 3 1 -0.087869754 0.050731626 -0.018488568 4 1 0.087869754 0.050731626 -0.018488568 ------------------------------------------------------------------- Cartesian Forces: Max 0.101463252 RMS 0.053995602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101823328 RMS 0.068634211 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=-1.13802208D-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)= 0.12662007 RMS(Int)= 0.00366032 Iteration 2 RMS(Cart)= 0.00245099 RMS(Int)= 0.00187686 Iteration 3 RMS(Cart)= 0.00001923 RMS(Int)= 0.00187678 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00187678 ClnCor: largest displacement from symmetrization is 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 0.09107 0.09534 -1.99906 Item Value Threshold Converged? Maximum Force 0.101823 0.000450 NO RMS Force 0.068634 0.000300 NO Maximum Displacement 0.187375 0.001800 NO RMS Displacement 0.123109 0.001200 NO Predicted change in Energy=-4.704240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad