Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3928. 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 26-Feb-2018 ****************************************** %chk=H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.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; ---------------- NH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.22621 0.1306 0.22121 H -0.22621 1.33489 -0.26837 H -1.26916 -0.47154 -0.26837 H 0.81673 -0.47154 -0.26837 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) 106.694 estimate D2E/DX2 ! ! A2 A(2,1,4) 106.694 estimate D2E/DX2 ! ! A3 A(3,1,4) 106.694 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -113.7682 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226214 0.130605 0.221206 2 1 0 -0.226214 1.334894 -0.268372 3 1 0 -1.269160 -0.471540 -0.268372 4 1 0 0.816731 -0.471540 -0.268372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.300000 0.000000 3 H 1.300000 2.085891 0.000000 4 H 1.300000 2.085891 2.085891 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 0.146873 2 1 0 0.000000 1.204290 -0.342705 3 1 0 -1.042945 -0.602145 -0.342705 4 1 0 1.042945 -0.602145 -0.342705 --------------------------------------------------------------------- Rotational constants (GHZ): 181.2372415 181.2372415 115.2521363 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 9.3093281821 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= 4.78D-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) = -56.4491977152 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0220 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (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 -- -14.37831 -0.75973 -0.38906 -0.38906 -0.25516 Alpha virt. eigenvalues -- -0.00897 0.06950 0.06950 0.66752 0.73173 Alpha virt. eigenvalues -- 0.73173 0.73968 0.78378 0.78378 1.05734 Alpha virt. eigenvalues -- 1.49445 1.49445 1.68730 1.80808 1.80808 Alpha virt. eigenvalues -- 2.00108 2.15131 2.15131 2.39781 2.46228 Alpha virt. eigenvalues -- 2.46228 2.70716 3.14020 3.14020 3.68272 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.37831 -0.75973 -0.38906 -0.38906 -0.25516 1 1 N 1S 0.99299 -0.20602 0.00000 0.00000 -0.07997 2 2S 0.03369 0.44518 0.00000 0.00000 0.17091 3 2PX 0.00000 0.00000 0.44787 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.44787 0.00000 5 2PZ -0.00139 -0.08427 0.00000 0.00000 0.53409 6 3S 0.00287 0.49121 0.00000 0.00000 0.38047 7 3PX 0.00000 0.00000 0.25282 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.25282 0.00000 9 3PZ 0.00057 -0.05077 0.00000 0.00000 0.40994 10 4XX -0.00783 -0.00334 0.00000 -0.01064 -0.00181 11 4YY -0.00783 -0.00334 0.00000 0.01064 -0.00181 12 4ZZ -0.00776 -0.01156 0.00000 0.00000 -0.03208 13 4XY 0.00000 0.00000 -0.01228 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02478 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02478 0.00000 16 2 H 1S 0.00021 0.10036 0.00000 0.25993 -0.09531 17 2S -0.00015 0.03156 0.00000 0.26724 -0.14397 18 3PX 0.00000 0.00000 0.00808 0.00000 0.00000 19 3PY -0.00014 -0.01257 0.00000 -0.01280 0.00465 20 3PZ 0.00002 0.00457 0.00000 0.00687 0.01067 21 3 H 1S 0.00021 0.10036 -0.22510 -0.12996 -0.09531 22 2S -0.00015 0.03156 -0.23144 -0.13362 -0.14397 23 3PX 0.00012 0.01089 -0.00758 -0.00904 -0.00402 24 3PY 0.00007 0.00628 -0.00904 0.00286 -0.00232 25 3PZ 0.00002 0.00457 -0.00595 -0.00344 0.01067 26 4 H 1S 0.00021 0.10036 0.22510 -0.12996 -0.09531 27 2S -0.00015 0.03156 0.23144 -0.13362 -0.14397 28 3PX -0.00012 -0.01089 -0.00758 0.00904 0.00402 29 3PY 0.00007 0.00628 0.00904 0.00286 -0.00232 30 3PZ 0.00002 0.00457 0.00595 -0.00344 0.01067 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- -0.00897 0.06950 0.06950 0.66752 0.73173 1 1 N 1S -0.11334 0.00000 0.00000 -0.00736 0.00000 2 2S 0.20114 0.00000 0.00000 0.22447 0.00000 3 2PX 0.00000 0.00000 0.48609 0.00000 0.00000 4 2PY 0.00000 -0.48609 0.00000 0.00000 0.09682 5 2PZ -0.31035 0.00000 0.00000 -0.72162 0.00000 6 3S 1.01544 0.00000 0.00000 -0.79268 0.00000 7 3PX 0.00000 0.00000 0.72688 0.00000 0.00000 8 3PY 0.00000 -0.72688 0.00000 0.00000 -0.08912 9 3PZ -0.43069 0.00000 0.00000 0.80065 0.00000 10 4XX -0.03183 -0.01163 0.00000 -0.03199 0.14638 11 4YY -0.03183 0.01163 0.00000 -0.03199 -0.14638 12 4ZZ -0.01160 0.00000 0.00000 0.06624 0.00000 13 4XY 0.00000 0.00000 0.01343 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.00591 0.00000 0.00000 15 4YZ 0.00000 0.00591 0.00000 0.00000 0.11524 16 2 H 1S -0.13057 0.18120 0.00000 -0.48299 -0.97053 17 2S -0.64250 1.00010 0.00000 0.62687 1.10735 18 3PX 0.00000 0.00000 0.01002 0.00000 0.00000 19 3PY -0.00939 0.01268 0.00000 -0.04031 0.02537 20 3PZ -0.00117 -0.00956 0.00000 0.01338 0.01115 21 3 H 1S -0.13057 -0.09060 0.15693 -0.48299 0.48526 22 2S -0.64250 -0.50005 0.86611 0.62687 -0.55367 23 3PX 0.00813 0.00983 -0.00701 0.03491 -0.01366 24 3PY 0.00469 -0.00435 -0.00983 0.02015 0.04903 25 3PZ -0.00117 0.00478 -0.00828 0.01338 -0.00557 26 4 H 1S -0.13057 -0.09060 -0.15693 -0.48299 0.48526 27 2S -0.64250 -0.50005 -0.86611 0.62687 -0.55367 28 3PX -0.00813 -0.00983 -0.00701 -0.03491 0.01366 29 3PY 0.00469 -0.00435 0.00983 0.02015 0.04903 30 3PZ -0.00117 0.00478 0.00828 0.01338 -0.00557 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.73173 0.73968 0.78378 0.78378 1.05734 1 1 N 1S 0.00000 0.02714 0.00000 0.00000 -0.05476 2 2S 0.00000 -0.55507 0.00000 0.00000 -1.43355 3 2PX -0.09682 0.00000 0.00000 -0.97173 0.00000 4 2PY 0.00000 0.00000 -0.97173 0.00000 0.00000 5 2PZ 0.00000 -0.64087 0.00000 0.00000 0.22982 6 3S 0.00000 0.99559 0.00000 0.00000 2.95054 7 3PX 0.08912 0.00000 0.00000 1.56304 0.00000 8 3PY 0.00000 0.00000 1.56304 0.00000 0.00000 9 3PZ 0.00000 0.70040 0.00000 0.00000 -0.61170 10 4XX 0.00000 -0.04728 0.04177 0.00000 -0.37174 11 4YY 0.00000 -0.04728 -0.04177 0.00000 -0.37174 12 4ZZ 0.00000 -0.15365 0.00000 0.00000 -0.11455 13 4XY -0.16902 0.00000 0.00000 0.04824 0.00000 14 4XZ -0.11524 0.00000 0.00000 0.02377 0.00000 15 4YZ 0.00000 0.00000 0.02377 0.00000 0.00000 16 2 H 1S 0.00000 0.44357 -0.00735 0.00000 -0.30138 17 2S 0.00000 -0.42167 -0.78522 0.00000 -0.44849 18 3PX -0.05692 0.00000 0.00000 0.05570 0.00000 19 3PY 0.00000 0.01695 0.09054 0.00000 -0.00198 20 3PZ 0.00000 0.03436 -0.01727 0.00000 -0.07521 21 3 H 1S -0.84050 0.44357 0.00368 0.00637 -0.30138 22 2S 0.95899 -0.42167 0.39261 0.68002 -0.44849 23 3PX -0.03325 -0.01468 0.01509 0.08183 0.00172 24 3PY 0.01366 -0.00848 0.06441 0.01509 0.00099 25 3PZ 0.00966 0.03436 0.00864 0.01496 -0.07521 26 4 H 1S 0.84050 0.44357 0.00368 -0.00637 -0.30138 27 2S -0.95899 -0.42167 0.39261 -0.68002 -0.44849 28 3PX -0.03325 0.01468 -0.01509 0.08183 -0.00172 29 3PY -0.01366 -0.00848 0.06441 -0.01509 0.00099 30 3PZ -0.00966 0.03436 0.00864 -0.01496 -0.07521 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.49445 1.49445 1.68730 1.80808 1.80808 1 1 N 1S 0.00000 0.00000 -0.00746 0.00000 0.00000 2 2S 0.00000 0.00000 0.39336 0.00000 0.00000 3 2PX -0.04666 0.00000 0.00000 0.00000 0.26308 4 2PY 0.00000 -0.04666 0.00000 0.26308 0.00000 5 2PZ 0.00000 0.00000 -0.13913 0.00000 0.00000 6 3S 0.00000 0.00000 -0.53066 0.00000 0.00000 7 3PX 0.15050 0.00000 0.00000 0.00000 -0.24116 8 3PY 0.00000 0.15050 0.00000 -0.24116 0.00000 9 3PZ 0.00000 0.00000 0.33541 0.00000 0.00000 10 4XX 0.00000 -0.42461 -0.36360 0.42827 0.00000 11 4YY 0.00000 0.42461 -0.36360 -0.42827 0.00000 12 4ZZ 0.00000 0.00000 0.81115 0.00000 0.00000 13 4XY -0.49030 0.00000 0.00000 0.00000 0.49452 14 4XZ 0.57591 0.00000 0.00000 0.00000 0.45806 15 4YZ 0.00000 0.57591 0.00000 0.45806 0.00000 16 2 H 1S 0.00000 -0.07103 0.22906 0.46582 0.00000 17 2S 0.00000 -0.00995 0.01113 -0.27068 0.00000 18 3PX -0.27964 0.00000 0.00000 0.00000 0.09361 19 3PY 0.00000 0.09978 0.05410 0.41792 0.00000 20 3PZ 0.00000 0.29198 -0.24815 -0.04551 0.00000 21 3 H 1S 0.06151 0.03551 0.22906 -0.23291 -0.40341 22 2S 0.00862 0.00497 0.01113 0.13534 0.23441 23 3PX 0.00493 0.16429 -0.04685 0.14043 0.33685 24 3PY 0.16429 -0.18478 -0.02705 0.17469 0.14043 25 3PZ -0.25286 -0.14599 -0.24815 0.02276 0.03942 26 4 H 1S -0.06151 0.03551 0.22906 -0.23291 0.40341 27 2S -0.00862 0.00497 0.01113 0.13534 -0.23441 28 3PX 0.00493 -0.16429 0.04685 -0.14043 0.33685 29 3PY -0.16429 -0.18478 -0.02705 0.17469 -0.14043 30 3PZ 0.25286 -0.14599 -0.24815 0.02276 -0.03942 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.00108 2.15131 2.15131 2.39781 2.46228 1 1 N 1S 0.00000 0.00000 0.00000 -0.01104 0.00000 2 2S 0.00000 0.00000 0.00000 -0.14063 0.00000 3 2PX 0.00000 0.00000 -0.08138 0.00000 0.00000 4 2PY 0.00000 0.08138 0.00000 0.00000 0.08808 5 2PZ 0.00000 0.00000 0.00000 0.10858 0.00000 6 3S 0.00000 0.00000 0.00000 0.35880 0.00000 7 3PX 0.00000 0.00000 0.38011 0.00000 0.00000 8 3PY 0.00000 -0.38011 0.00000 0.00000 -0.28031 9 3PZ 0.00000 0.00000 0.00000 -0.42982 0.00000 10 4XX 0.00000 -0.02292 0.00000 -0.24739 -0.45063 11 4YY 0.00000 0.02292 0.00000 -0.24739 0.45063 12 4ZZ 0.00000 0.00000 0.00000 0.48765 0.00000 13 4XY 0.00000 0.00000 0.02647 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.30103 0.00000 0.00000 15 4YZ 0.00000 -0.30103 0.00000 0.00000 0.41942 16 2 H 1S 0.00000 0.02376 0.00000 -0.03808 0.03152 17 2S 0.00000 0.14714 0.00000 -0.09916 0.08466 18 3PX 0.57789 0.00000 -0.41959 0.00000 0.00000 19 3PY 0.00000 0.20740 0.00000 0.26992 -0.10912 20 3PZ 0.00000 0.66132 0.00000 0.50197 -0.29947 21 3 H 1S 0.00000 -0.01188 0.02058 -0.03808 -0.01576 22 2S 0.00000 -0.07357 0.12743 -0.09916 -0.04233 23 3PX -0.28894 -0.09188 -0.26045 -0.23376 -0.34039 24 3PY 0.50046 0.36654 0.09188 -0.13496 0.48046 25 3PZ 0.00000 -0.33066 0.57272 0.50197 0.14973 26 4 H 1S 0.00000 -0.01188 -0.02058 -0.03808 -0.01576 27 2S 0.00000 -0.07357 -0.12743 -0.09916 -0.04233 28 3PX -0.28894 0.09188 -0.26045 0.23376 0.34039 29 3PY -0.50046 0.36654 -0.09188 -0.13496 0.48046 30 3PZ 0.00000 -0.33066 -0.57272 0.50197 0.14973 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.46228 2.70716 3.14020 3.14020 3.68272 1 1 N 1S 0.00000 -0.20186 0.00000 0.00000 -0.39998 2 2S 0.00000 -0.04457 0.00000 0.00000 1.36973 3 2PX 0.08808 0.00000 0.10711 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.10711 0.00000 5 2PZ 0.00000 -0.06273 0.00000 0.00000 0.10574 6 3S 0.00000 2.09736 0.00000 0.00000 1.89637 7 3PX -0.28031 0.00000 0.82520 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.82520 0.00000 9 3PZ 0.00000 -0.49326 0.00000 0.00000 -0.09578 10 4XX 0.00000 -0.16147 0.00000 -0.62294 -1.45913 11 4YY 0.00000 -0.16147 0.00000 0.62294 -1.45913 12 4ZZ 0.00000 -0.83498 0.00000 0.00000 -1.29983 13 4XY -0.52035 0.00000 -0.71931 0.00000 0.00000 14 4XZ 0.41942 0.00000 -0.62732 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.62732 0.00000 16 2 H 1S 0.00000 -0.17151 0.00000 -0.35470 0.08601 17 2S 0.00000 -0.45314 0.00000 -0.50072 -0.19936 18 3PX 0.67699 0.00000 -0.09337 0.00000 0.00000 19 3PY 0.00000 0.59824 0.00000 0.85174 -0.25156 20 3PZ 0.00000 -0.20483 0.00000 -0.36867 0.12569 21 3 H 1S -0.02730 -0.17151 0.30718 0.17735 0.08601 22 2S -0.07332 -0.45314 0.43364 0.25036 -0.19936 23 3PX 0.08741 -0.51809 0.61546 0.40924 0.21786 24 3PY -0.34039 -0.29912 0.40924 0.14291 0.12578 25 3PZ 0.25935 -0.20483 0.31927 0.18433 0.12569 26 4 H 1S 0.02730 -0.17151 -0.30718 0.17735 0.08601 27 2S 0.07332 -0.45314 -0.43364 0.25036 -0.19936 28 3PX 0.08741 0.51809 0.61546 -0.40924 -0.21786 29 3PY 0.34039 -0.29912 -0.40924 0.14291 0.12578 30 3PZ -0.25935 -0.20483 -0.31927 0.18433 0.12569 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06972 2 2S -0.14386 0.45706 3 2PX 0.00000 0.00000 0.40117 4 2PY 0.00000 0.00000 0.00000 0.40117 5 2PZ -0.05345 0.10743 0.00000 0.00000 0.58470 6 3S -0.25755 0.56760 0.00000 0.00000 0.32361 7 3PX 0.00000 0.00000 0.22646 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22646 0.00000 9 3PZ -0.04352 0.09495 0.00000 0.00000 0.44644 10 4XX -0.01388 -0.00412 0.00000 -0.00953 -0.00135 11 4YY -0.01388 -0.00412 0.00000 0.00953 -0.00135 12 4ZZ -0.00551 -0.02178 0.00000 0.00000 -0.03229 13 4XY 0.00000 0.00000 -0.01100 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02219 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02219 0.00000 16 2 H 1S -0.02569 0.05680 0.00000 0.23282 -0.11872 17 2S 0.00972 -0.02112 0.00000 0.23938 -0.15910 18 3PX 0.00000 0.00000 0.00724 0.00000 0.00000 19 3PY 0.00416 -0.00961 0.00000 -0.01146 0.00708 20 3PZ -0.00354 0.00771 0.00000 0.00615 0.01063 21 3 H 1S -0.02569 0.05680 -0.20163 -0.11641 -0.11872 22 2S 0.00972 -0.02112 -0.20731 -0.11969 -0.15910 23 3PX -0.00360 0.00832 -0.00679 -0.00810 -0.00613 24 3PY -0.00208 0.00481 -0.00810 0.00256 -0.00354 25 3PZ -0.00354 0.00771 -0.00533 -0.00308 0.01063 26 4 H 1S -0.02569 0.05680 0.20163 -0.11641 -0.11872 27 2S 0.00972 -0.02112 0.20731 -0.11969 -0.15910 28 3PX 0.00360 -0.00832 -0.00679 0.00810 0.00613 29 3PY -0.00208 0.00481 0.00810 0.00256 -0.00354 30 3PZ -0.00354 0.00771 0.00533 -0.00308 0.01063 6 7 8 9 10 6 3S 0.77211 7 3PX 0.00000 0.12783 8 3PY 0.00000 0.00000 0.12783 9 3PZ 0.26206 0.00000 0.00000 0.34125 10 4XX -0.00471 0.00000 -0.00538 -0.00116 0.00038 11 4YY -0.00471 0.00000 0.00538 -0.00116 -0.00007 12 4ZZ -0.03581 0.00000 0.00000 -0.02513 0.00032 13 4XY 0.00000 -0.00621 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01253 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01253 0.00000 0.00053 16 2 H 1S 0.02608 0.00000 0.13143 -0.08833 -0.00586 17 2S -0.07855 0.00000 0.13513 -0.12124 -0.00537 18 3PX 0.00000 0.00409 0.00000 0.00000 0.00000 19 3PY -0.00881 0.00000 -0.00647 0.00509 0.00034 20 3PZ 0.01261 0.00000 0.00347 0.00829 -0.00022 21 3 H 1S 0.02608 -0.11382 -0.06571 -0.08833 0.00244 22 2S -0.07855 -0.11702 -0.06756 -0.12124 0.00316 23 3PX 0.00763 -0.00383 -0.00457 -0.00440 0.00013 24 3PY 0.00441 -0.00457 0.00145 -0.00254 -0.00010 25 3PZ 0.01261 -0.00301 -0.00174 0.00829 0.00000 26 4 H 1S 0.02608 0.11382 -0.06571 -0.08833 0.00244 27 2S -0.07855 0.11702 -0.06756 -0.12124 0.00316 28 3PX -0.00763 -0.00383 0.00457 0.00440 -0.00013 29 3PY 0.00441 0.00457 0.00145 -0.00254 -0.00010 30 3PZ 0.01261 0.00301 -0.00174 0.00829 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00032 0.00245 13 4XY 0.00000 0.00000 0.00030 14 4XZ 0.00000 0.00000 0.00061 0.00123 15 4YZ -0.00053 0.00000 0.00000 0.00000 0.00123 16 2 H 1S 0.00520 0.00379 0.00000 0.00000 -0.01288 17 2S 0.00600 0.00851 0.00000 0.00000 -0.01324 18 3PX 0.00000 0.00000 -0.00020 -0.00040 0.00000 19 3PY -0.00020 -0.00001 0.00000 0.00000 0.00063 20 3PZ 0.00008 -0.00079 0.00000 0.00000 -0.00034 21 3 H 1S -0.00309 0.00379 0.00553 0.01115 0.00644 22 2S -0.00253 0.00851 0.00569 0.01147 0.00662 23 3PX -0.00025 0.00000 0.00019 0.00038 0.00045 24 3PY 0.00003 0.00000 0.00022 0.00045 -0.00014 25 3PZ -0.00014 -0.00079 0.00015 0.00029 0.00017 26 4 H 1S -0.00309 0.00379 -0.00553 -0.01115 0.00644 27 2S -0.00253 0.00851 -0.00569 -0.01147 0.00662 28 3PX 0.00025 0.00000 0.00019 0.00038 -0.00045 29 3PY 0.00003 0.00000 -0.00022 -0.00045 -0.00014 30 3PZ -0.00014 -0.00079 -0.00015 -0.00029 0.00017 16 17 18 19 20 16 2 H 1S 0.17344 17 2S 0.17271 0.18629 18 3PX 0.00000 0.00000 0.00013 19 3PY -0.01006 -0.00897 0.00000 0.00069 20 3PZ 0.00245 0.00089 0.00000 -0.00019 0.00036 21 3 H 1S -0.02925 -0.03569 -0.00364 -0.00008 -0.00290 22 2S -0.03569 -0.02797 -0.00374 0.00129 -0.00462 23 3PX -0.00175 -0.00299 -0.00012 -0.00008 -0.00011 24 3PY 0.00319 0.00260 -0.00015 -0.00025 0.00005 25 3PZ -0.00290 -0.00462 -0.00010 0.00007 0.00022 26 4 H 1S -0.02925 -0.03569 0.00364 -0.00008 -0.00290 27 2S -0.03569 -0.02797 0.00374 0.00129 -0.00462 28 3PX 0.00175 0.00299 -0.00012 0.00008 0.00011 29 3PY 0.00319 0.00260 0.00015 -0.00025 0.00005 30 3PZ -0.00290 -0.00462 0.00010 0.00007 0.00022 21 22 23 24 25 21 3 H 1S 0.17344 22 2S 0.17271 0.18629 23 3PX 0.00871 0.00777 0.00055 24 3PY 0.00503 0.00449 0.00024 0.00027 25 3PZ 0.00245 0.00089 0.00017 0.00010 0.00036 26 4 H 1S -0.02925 -0.03569 0.00189 -0.00311 -0.00290 27 2S -0.03569 -0.02797 0.00075 -0.00388 -0.00462 28 3PX -0.00189 -0.00075 -0.00032 0.00003 0.00001 29 3PY -0.00311 -0.00388 -0.00003 -0.00006 -0.00012 30 3PZ -0.00290 -0.00462 -0.00001 -0.00012 0.00022 26 27 28 29 30 26 4 H 1S 0.17344 27 2S 0.17271 0.18629 28 3PX -0.00871 -0.00777 0.00055 29 3PY 0.00503 0.00449 -0.00024 0.00027 30 3PZ 0.00245 0.00089 -0.00017 0.00010 0.00036 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06972 2 2S -0.03197 0.45706 3 2PX 0.00000 0.00000 0.40117 4 2PY 0.00000 0.00000 0.00000 0.40117 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.58470 6 3S -0.04426 0.44018 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11760 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11760 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.23183 10 4XX -0.00070 -0.00262 0.00000 0.00000 0.00000 11 4YY -0.00070 -0.00262 0.00000 0.00000 0.00000 12 4ZZ -0.00028 -0.01385 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 -0.00022 0.00638 0.00000 0.03585 0.00743 17 2S 0.00053 -0.00656 0.00000 0.04022 0.01087 18 3PX 0.00000 0.00000 0.00035 0.00000 0.00000 19 3PY -0.00003 0.00132 0.00000 0.00214 0.00068 20 3PZ -0.00001 0.00043 0.00000 0.00059 0.00010 21 3 H 1S -0.00022 0.00638 0.02689 0.00896 0.00743 22 2S 0.00053 -0.00656 0.03017 0.01006 0.01087 23 3PX -0.00002 0.00099 0.00087 0.00082 0.00051 24 3PY -0.00001 0.00033 0.00082 -0.00003 0.00017 25 3PZ -0.00001 0.00043 0.00044 0.00015 0.00010 26 4 H 1S -0.00022 0.00638 0.02689 0.00896 0.00743 27 2S 0.00053 -0.00656 0.03017 0.01006 0.01087 28 3PX -0.00002 0.00099 0.00087 0.00082 0.00051 29 3PY -0.00001 0.00033 0.00082 -0.00003 0.00017 30 3PZ -0.00001 0.00043 0.00044 0.00015 0.00010 6 7 8 9 10 6 3S 0.77211 7 3PX 0.00000 0.12783 8 3PY 0.00000 0.00000 0.12783 9 3PZ 0.00000 0.00000 0.00000 0.34125 10 4XX -0.00316 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00316 0.00000 0.00000 0.00000 -0.00002 12 4ZZ -0.02400 0.00000 0.00000 0.00000 0.00011 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 0.00723 0.00000 0.05867 0.01603 -0.00036 17 2S -0.04456 0.00000 0.06941 0.02532 -0.00148 18 3PX 0.00000 0.00065 0.00000 0.00000 0.00000 19 3PY 0.00147 0.00000 0.00087 0.00061 -0.00002 20 3PZ 0.00085 0.00000 0.00041 0.00092 -0.00001 21 3 H 1S 0.00723 0.04401 0.01467 0.01603 0.00052 22 2S -0.04456 0.05206 0.01735 0.02532 0.00106 23 3PX 0.00110 0.00023 0.00058 0.00045 0.00002 24 3PY 0.00037 0.00058 0.00012 0.00015 -0.00002 25 3PZ 0.00085 0.00031 0.00010 0.00092 0.00000 26 4 H 1S 0.00723 0.04401 0.01467 0.01603 0.00052 27 2S -0.04456 0.05206 0.01735 0.02532 0.00106 28 3PX 0.00110 0.00023 0.00058 0.00045 0.00002 29 3PY 0.00037 0.00058 0.00012 0.00015 -0.00002 30 3PZ 0.00085 0.00031 0.00010 0.00092 0.00000 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00011 0.00245 13 4XY 0.00000 0.00000 0.00030 14 4XZ 0.00000 0.00000 0.00000 0.00123 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00123 16 2 H 1S 0.00138 0.00036 0.00000 0.00000 0.00184 17 2S 0.00212 0.00246 0.00000 0.00000 0.00072 18 3PX 0.00000 0.00000 -0.00003 0.00002 0.00000 19 3PY 0.00006 0.00000 0.00000 0.00000 0.00014 20 3PZ 0.00001 0.00001 0.00000 0.00000 -0.00001 21 3 H 1S -0.00035 0.00036 0.00084 0.00138 0.00046 22 2S -0.00075 0.00246 0.00033 0.00054 0.00018 23 3PX -0.00003 0.00000 0.00003 0.00006 0.00005 24 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 25 3PZ -0.00001 0.00001 0.00002 -0.00001 0.00000 26 4 H 1S -0.00035 0.00036 0.00084 0.00138 0.00046 27 2S -0.00075 0.00246 0.00033 0.00054 0.00018 28 3PX -0.00003 0.00000 0.00003 0.00006 0.00005 29 3PY 0.00000 0.00000 0.00001 0.00005 0.00000 30 3PZ -0.00001 0.00001 0.00002 -0.00001 0.00000 16 17 18 19 20 16 2 H 1S 0.17344 17 2S 0.11369 0.18629 18 3PX 0.00000 0.00000 0.00013 19 3PY 0.00000 0.00000 0.00000 0.00069 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 21 3 H 1S -0.00014 -0.00306 0.00001 0.00000 0.00000 22 2S -0.00306 -0.00799 0.00012 -0.00007 0.00000 23 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00015 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00014 -0.00306 0.00001 0.00000 0.00000 27 2S -0.00306 -0.00799 0.00012 -0.00007 0.00000 28 3PX 0.00000 -0.00010 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00015 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 0.17344 22 2S 0.11369 0.18629 23 3PX 0.00000 0.00000 0.00055 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 -0.00014 -0.00306 0.00001 0.00000 0.00000 27 2S -0.00306 -0.00799 0.00005 0.00000 0.00000 28 3PX 0.00001 0.00005 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 0.17344 27 2S 0.11369 0.18629 28 3PX 0.00000 0.00000 0.00055 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 1.99262 2 2S 0.85089 3 2PX 0.63751 4 2PY 0.63751 5 2PZ 0.87377 6 3S 1.03266 7 3PX 0.44046 8 3PY 0.44046 9 3PZ 0.70170 10 4XX -0.00473 11 4YY -0.00473 12 4ZZ -0.02698 13 4XY 0.00273 14 4XZ 0.00529 15 4YZ 0.00529 16 2 H 1S 0.41534 17 2S 0.37701 18 3PX 0.00138 19 3PY 0.00777 20 3PZ 0.00367 21 3 H 1S 0.41534 22 2S 0.37701 23 3PX 0.00618 24 3PY 0.00298 25 3PZ 0.00367 26 4 H 1S 0.41534 27 2S 0.37701 28 3PX 0.00618 29 3PY 0.00298 30 3PZ 0.00367 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.848952 0.245171 0.245171 0.245171 2 H 0.245171 0.588285 -0.014138 -0.014138 3 H 0.245171 -0.014138 0.588285 -0.014138 4 H 0.245171 -0.014138 -0.014138 0.588285 Mulliken charges: 1 1 N -0.584464 2 H 0.194821 3 H 0.194821 4 H 0.194821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 33.6258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6094 Tot= 1.6094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2844 YY= -6.2844 ZZ= -9.3430 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0195 YY= 1.0195 ZZ= -2.0391 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5860 ZZZ= -0.7351 XYY= 0.0000 XXY= -1.5860 XXZ= -0.9117 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9117 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.6254 YYYY= -14.6254 ZZZZ= -11.7417 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.6918 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8751 XXZZ= -4.5727 YYZZ= -4.5727 XXYZ= 0.6918 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.309328182096D+00 E-N=-1.498929079619D+02 KE= 5.523669401184D+01 Symmetry A' KE= 5.301269560323D+01 Symmetry A" KE= 2.223998408604D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.378305 21.974029 2 (A1)--O -0.759726 1.844822 3 (E)--O -0.389056 1.111999 4 (E)--O -0.389056 1.111999 5 (A1)--O -0.255156 1.575498 6 (A1)--V -0.008966 1.232704 7 (E)--V 0.069505 1.309529 8 (E)--V 0.069505 1.309529 9 (A1)--V 0.667518 2.406736 10 (E)--V 0.731730 1.796502 11 (E)--V 0.731730 1.796502 12 (A1)--V 0.739676 2.277064 13 (E)--V 0.783778 2.672852 14 (E)--V 0.783778 2.672852 15 (A1)--V 1.057339 2.071392 16 (E)--V 1.494448 2.434732 17 (E)--V 1.494448 2.434732 18 (A1)--V 1.687305 2.744024 19 (E)--V 1.808078 2.944757 20 (E)--V 1.808078 2.944757 21 (A2)--V 2.001084 2.765645 22 (E)--V 2.151308 2.938772 23 (E)--V 2.151308 2.938772 24 (A1)--V 2.397814 3.242704 25 (E)--V 2.462283 3.377793 26 (E)--V 2.462283 3.377793 27 (A1)--V 2.707163 4.237489 28 (E)--V 3.140201 4.252856 29 (E)--V 3.140201 4.252856 30 (A1)--V 3.682724 8.830564 Total kinetic energy from orbitals= 5.523669401184D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99989 -14.28521 2 N 1 S Val( 2S) 1.74115 -0.68126 3 N 1 S Ryd( 3S) 0.00136 1.08352 4 N 1 S Ryd( 4S) 0.00000 3.56887 5 N 1 px Val( 2p) 1.31541 -0.20514 6 N 1 px Ryd( 3p) 0.00015 0.81533 7 N 1 py Val( 2p) 1.31541 -0.20514 8 N 1 py Ryd( 3p) 0.00015 0.81533 9 N 1 pz Val( 2p) 1.67877 -0.21560 10 N 1 pz Ryd( 3p) 0.00054 0.72432 11 N 1 dxy Ryd( 3d) 0.00035 2.09248 12 N 1 dxz Ryd( 3d) 0.00138 2.00548 13 N 1 dyz Ryd( 3d) 0.00138 2.00548 14 N 1 dx2y2 Ryd( 3d) 0.00035 2.09248 15 N 1 dz2 Ryd( 3d) 0.00101 1.88840 16 H 2 S Val( 1S) 0.64560 -0.06824 17 H 2 S Ryd( 2S) 0.00082 0.70866 18 H 2 px Ryd( 2p) 0.00012 2.13826 19 H 2 py Ryd( 2p) 0.00061 2.54587 20 H 2 pz Ryd( 2p) 0.00041 2.19000 21 H 3 S Val( 1S) 0.64560 -0.06824 22 H 3 S Ryd( 2S) 0.00082 0.70866 23 H 3 px Ryd( 2p) 0.00049 2.44397 24 H 3 py Ryd( 2p) 0.00024 2.24016 25 H 3 pz Ryd( 2p) 0.00041 2.19000 26 H 4 S Val( 1S) 0.64560 -0.06824 27 H 4 S Ryd( 2S) 0.00082 0.70866 28 H 4 px Ryd( 2p) 0.00049 2.44397 29 H 4 py Ryd( 2p) 0.00024 2.24016 30 H 4 pz Ryd( 2p) 0.00041 2.19000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.05730 1.99989 6.05074 0.00667 8.05730 H 2 0.35243 0.00000 0.64560 0.00196 0.64757 H 3 0.35243 0.00000 0.64560 0.00196 0.64757 H 4 0.35243 0.00000 0.64560 0.00196 0.64757 ======================================================================= * Total * 0.00000 1.99989 7.98755 0.01256 10.00000 Natural Population -------------------------------------------------------- Core 1.99989 ( 99.9944% of 2) Valence 7.98755 ( 99.8444% of 8) Natural Minimal Basis 9.98744 ( 99.8744% of 10) Natural Rydberg Basis 0.01256 ( 0.1256% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.74)2p( 4.31) H 2 1S( 0.65) H 3 1S( 0.65) H 4 1S( 0.65) 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 9.99136 0.00864 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99989 ( 99.994% of 2) Valence Lewis 7.99147 ( 99.893% of 8) ================== ============================ Total Lewis 9.99136 ( 99.914% of 10) ----------------------------------------------------- Valence non-Lewis 0.00458 ( 0.046% of 10) Rydberg non-Lewis 0.00406 ( 0.041% of 10) ================== ============================ Total non-Lewis 0.00864 ( 0.086% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99823) BD ( 1) N 1 - H 2 ( 67.71%) 0.8229* N 1 s( 14.92%)p 5.70( 84.99%)d 0.01( 0.09%) 0.0000 0.3860 -0.0142 0.0000 0.0000 0.0000 0.8159 0.0087 -0.4290 0.0100 0.0000 0.0000 -0.0265 -0.0132 0.0024 ( 32.29%) 0.5682* H 2 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0005 0.0000 -0.0296 0.0063 2. (1.99823) BD ( 1) N 1 - H 3 ( 67.71%) 0.8229* N 1 s( 14.92%)p 5.70( 84.99%)d 0.01( 0.09%) 0.0000 -0.3860 0.0142 0.0000 0.7066 0.0075 0.4080 0.0043 0.4290 -0.0100 -0.0115 -0.0229 -0.0132 -0.0066 -0.0024 ( 32.29%) 0.5682* H 3 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0005 -0.0256 -0.0148 -0.0063 3. (1.99823) BD ( 1) N 1 - H 4 ( 67.71%) 0.8229* N 1 s( 14.92%)p 5.70( 84.99%)d 0.01( 0.09%) 0.0000 0.3860 -0.0142 0.0000 0.7066 0.0075 -0.4080 -0.0043 -0.4290 0.0100 -0.0115 -0.0229 0.0132 0.0066 0.0024 ( 32.29%) 0.5682* H 4 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0005 -0.0256 0.0148 0.0063 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. (1.99678) LP ( 1) N 1 s( 55.29%)p 0.81( 44.66%)d 0.00( 0.05%) 0.0001 0.7434 0.0158 0.0000 0.0000 0.0000 0.0000 0.0000 0.6682 -0.0072 0.0000 0.0000 0.0000 0.0000 -0.0222 6. (0.00000) RY*( 1) N 1 s( 99.92%)p 0.00( 0.08%)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( 0.11%)d99.99( 99.89%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.11%)d99.99( 99.89%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.73( 0.03%)d99.99( 99.95%) 16. (0.00110) RY*( 1) H 2 s( 71.45%)p 0.40( 28.55%) -0.0072 0.8452 0.0000 -0.1201 0.5207 17. (0.00013) RY*( 2) H 2 s( 27.84%)p 2.59( 72.16%) 0.0148 0.5274 0.0000 0.3447 -0.7764 18. (0.00012) 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( 0.81%)p99.99( 99.19%) 20. (0.00110) RY*( 1) H 3 s( 71.45%)p 0.40( 28.55%) -0.0072 0.8452 0.1040 0.0600 0.5207 21. (0.00013) RY*( 2) H 3 s( 27.84%)p 2.59( 72.16%) 0.0148 0.5274 -0.2985 -0.1724 -0.7764 22. (0.00012) 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( 0.81%)p99.99( 99.19%) 24. (0.00110) RY*( 1) H 4 s( 71.45%)p 0.40( 28.55%) -0.0072 0.8452 -0.1040 0.0600 0.5207 25. (0.00013) RY*( 2) H 4 s( 27.84%)p 2.59( 72.16%) 0.0148 0.5274 0.2985 -0.1724 -0.7764 26. (0.00012) 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( 0.81%)p99.99( 99.19%) 28. (0.00153) BD*( 1) N 1 - H 2 ( 32.29%) 0.5682* N 1 s( 14.92%)p 5.70( 84.99%)d 0.01( 0.09%) 0.0000 -0.3860 0.0142 0.0000 0.0000 0.0000 -0.8159 -0.0087 0.4290 -0.0100 0.0000 0.0000 0.0265 0.0132 -0.0024 ( 67.71%) -0.8229* H 2 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0005 0.0000 0.0296 -0.0063 29. (0.00153) BD*( 1) N 1 - H 3 ( 32.29%) 0.5682* N 1 s( 14.92%)p 5.70( 84.99%)d 0.01( 0.09%) 0.0000 0.3860 -0.0142 0.0000 -0.7066 -0.0075 -0.4080 -0.0043 -0.4290 0.0100 0.0115 0.0229 0.0132 0.0066 0.0024 ( 67.71%) -0.8229* H 3 s( 99.91%)p 0.00( 0.09%) 0.9995 0.0005 0.0256 0.0148 0.0063 30. (0.00153) BD*( 1) N 1 - H 4 ( 32.29%) 0.5682* N 1 s( 14.92%)p 5.70( 84.99%)d 0.01( 0.09%) 0.0000 -0.3860 0.0142 0.0000 -0.7066 -0.0075 0.4080 0.0043 0.4290 -0.0100 0.0115 0.0229 -0.0132 -0.0066 -0.0024 ( 67.71%) -0.8229* H 4 s( 99.91%)p 0.00( 0.09%) -0.9995 -0.0005 0.0256 -0.0148 -0.0063 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 112.1 90.0 116.9 90.0 4.8 -- -- -- 2. BD ( 1) N 1 - H 3 112.1 210.0 116.9 210.0 4.8 -- -- -- 3. BD ( 1) N 1 - H 4 112.1 330.0 116.9 330.0 4.8 -- -- -- 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 0.89 1.62 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 0.89 1.62 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 0.89 1.62 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 1.99823 -0.47465 2. BD ( 1) N 1 - H 3 1.99823 -0.47465 3. BD ( 1) N 1 - H 4 1.99823 -0.47465 4. CR ( 1) N 1 1.99989 -14.28499 5. LP ( 1) N 1 1.99678 -0.45698 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.08203 7. RY*( 2) N 1 0.00000 3.56887 8. RY*( 3) N 1 0.00000 0.81492 9. RY*( 4) N 1 0.00000 0.81492 10. RY*( 5) N 1 0.00001 0.72450 11. RY*( 6) N 1 0.00000 2.09089 12. RY*( 7) N 1 0.00000 2.00457 13. RY*( 8) N 1 0.00000 2.00433 14. RY*( 9) N 1 0.00000 2.09113 15. RY*( 10) N 1 0.00000 1.88933 16. RY*( 1) H 2 0.00110 1.16323 17. RY*( 2) H 2 0.00013 1.90557 18. RY*( 3) H 2 0.00012 2.13826 19. RY*( 4) H 2 0.00000 2.37162 20. RY*( 1) H 3 0.00110 1.16323 21. RY*( 2) H 3 0.00013 1.90557 22. RY*( 3) H 3 0.00012 2.13826 23. RY*( 4) H 3 0.00000 2.37162 24. RY*( 1) H 4 0.00110 1.16323 25. RY*( 2) H 4 0.00013 1.90557 26. RY*( 3) H 4 0.00012 2.13826 27. RY*( 4) H 4 0.00000 2.37162 28. BD*( 1) N 1 - H 2 0.00153 0.12915 29. BD*( 1) N 1 - H 3 0.00153 0.12915 30. BD*( 1) N 1 - H 4 0.00153 0.12915 ------------------------------- Total Lewis 9.99136 ( 99.9136%) Valence non-Lewis 0.00458 ( 0.0458%) Rydberg non-Lewis 0.00406 ( 0.0406%) ------------------------------- 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 -0.073400849 2 1 0.000000000 -0.097644978 0.024466950 3 1 0.084563031 0.048822489 0.024466950 4 1 -0.084563032 0.048822489 0.024466950 ------------------------------------------------------------------- Cartesian Forces: Max 0.097644978 RMS 0.054610137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099670237 RMS 0.066818387 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 --- 0.06019 0.16000 0.16000 0.18600 0.18600 Eigenvalues --- 0.18600 RFO step: Lambda=-1.08573948D-01 EMin= 6.01907472D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.498 Iteration 1 RMS(Cart)= 0.12406427 RMS(Int)= 0.00302281 Iteration 2 RMS(Cart)= 0.00221103 RMS(Int)= 0.00130323 Iteration 3 RMS(Cart)= 0.00001268 RMS(Int)= 0.00130319 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00130319 ClnCor: largest displacement from symmetrization is 1.17D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45664 -0.09967 0.00000 -0.16851 -0.16546 2.29119 R2 2.45664 -0.09967 0.00000 -0.16851 -0.16546 2.29119 R3 2.45664 -0.09967 0.00000 -0.16851 -0.16546 2.29119 A1 1.86216 -0.00435 0.00000 -0.02548 -0.03886 1.82330 A2 1.86216 -0.02069 0.00000 -0.04538 -0.03886 1.82330 A3 1.86216 -0.02069 0.00000 -0.04538 -0.03886 1.82330 D1 -1.98563 0.02399 0.00000 0.07079 0.07531 -1.91032 Item Value Threshold Converged? Maximum Force 0.099670 0.000450 NO RMS Force 0.066818 0.000300 NO Maximum Displacement 0.184360 0.001800 NO RMS Displacement 0.120742 0.001200 NO Predicted change in Energy=-4.505007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226214 0.130605 0.225744 2 1 0 -0.226214 1.237335 -0.269400 3 1 0 -1.184671 -0.422761 -0.269400 4 1 0 0.732243 -0.422760 -0.269400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.212444 0.000000 3 H 1.212444 1.916914 0.000000 4 H 1.212444 1.916914 1.916914 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 0.148543 2 1 0 0.000000 1.106731 -0.346601 3 1 0 -0.958457 -0.553365 -0.346601 4 1 0 0.958457 -0.553365 -0.346601 --------------------------------------------------------------------- Rotational constants (GHZ): 205.3311410 205.3311410 136.4667756 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 9.9937229463 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= 4.09D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4989795598 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0196 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 -0.081732578 2 1 0.000000000 -0.083406756 0.027244193 3 1 0.072232370 0.041703378 0.027244193 4 1 -0.072232370 0.041703378 0.027244193 ------------------------------------------------------------------- Cartesian Forces: Max 0.083406756 RMS 0.049813831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.087260616 RMS 0.057807435 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= -4.98D-02 DEPred=-4.51D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1157D-01 Trust test= 1.11D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.14723 R2 -0.03877 0.14723 R3 -0.03877 -0.03877 0.14723 A1 -0.01047 -0.01047 -0.01047 0.15769 A2 0.00016 0.00016 0.00016 -0.00154 0.16478 A3 0.00016 0.00016 0.00016 -0.00154 0.00478 D1 -0.01689 -0.01689 -0.01689 -0.00118 -0.01017 A3 D1 A3 0.16478 D1 -0.01017 0.01686 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.589 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.16297150 RMS(Int)= 0.09027683 Iteration 2 RMS(Cart)= 0.07866629 RMS(Int)= 0.00598122 Iteration 3 RMS(Cart)= 0.00054551 RMS(Int)= 0.00595193 Iteration 4 RMS(Cart)= 0.00000743 RMS(Int)= 0.00595192 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00595192 ClnCor: largest displacement from symmetrization is 5.23D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29119 -0.08726 -0.33091 0.00000 -0.33217 1.95902 R2 2.29119 -0.08726 -0.33091 0.00000 -0.33217 1.95902 R3 2.29119 -0.08726 -0.33091 0.00000 -0.33217 1.95902 A1 1.82330 -0.00345 -0.07772 0.00000 -0.08372 1.73959 A2 1.82330 -0.01331 -0.07772 0.00000 -0.08372 1.73959 A3 1.82330 -0.01331 -0.07772 0.00000 -0.08372 1.73959 D1 -1.91032 0.01350 0.15063 0.00000 0.13622 -1.77410 Item Value Threshold Converged? Maximum Force 0.087261 0.000450 NO RMS Force 0.057807 0.000300 NO Maximum Displacement 0.362749 0.001800 NO RMS Displacement 0.237519 0.001200 NO Predicted change in Energy=-7.621086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226214 0.130605 0.219983 2 1 0 -0.226214 1.045377 -0.267736 3 1 0 -1.018430 -0.326781 -0.267736 4 1 0 0.566002 -0.326781 -0.267736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.036667 0.000000 3 H 1.036667 1.584432 0.000000 4 H 1.036667 1.584432 1.584432 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 0.146316 2 1 0 0.000000 0.914772 -0.341403 3 1 0 -0.792216 -0.457386 -0.341403 4 1 0 0.792216 -0.457386 -0.341403 --------------------------------------------------------------------- Rotational constants (GHZ): 272.2187228 272.2187228 199.7491372 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 11.7216212859 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: "H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5555525056 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0098 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 -0.030905053 2 1 0.000000000 -0.003775590 0.010301684 3 1 0.003269756 0.001887795 0.010301684 4 1 -0.003269757 0.001887795 0.010301684 ------------------------------------------------------------------- Cartesian Forces: Max 0.030905053 RMS 0.010473226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009744794 RMS 0.008112080 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 0.19981 R2 0.01381 0.19981 R3 0.01381 0.01381 0.19981 A1 -0.00632 -0.00632 -0.00632 0.15801 A2 0.00862 0.00862 0.00862 -0.00107 0.16289 A3 0.00862 0.00862 0.00862 -0.00107 0.00289 D1 -0.01925 -0.01925 -0.01925 -0.00102 -0.00501 A3 D1 A3 0.16289 D1 -0.00501 0.00754 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07697 0.15819 0.16000 0.18600 0.18600 Eigenvalues --- 0.23828 RFO step: Lambda=-3.37082685D-03 EMin= 7.69741905D-02 Quartic linear search produced a step of 0.03620. Iteration 1 RMS(Cart)= 0.04104061 RMS(Int)= 0.00416272 Iteration 2 RMS(Cart)= 0.00285629 RMS(Int)= 0.00288519 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00288518 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00288518 ClnCor: largest displacement from symmetrization is 1.45D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95902 -0.00818 -0.01203 -0.02810 -0.04050 1.91852 R2 1.95902 -0.00818 -0.01203 -0.02810 -0.04050 1.91852 R3 1.95902 -0.00818 -0.01203 -0.02810 -0.04050 1.91852 A1 1.73959 0.00343 -0.00303 0.07849 0.07170 1.81129 A2 1.73959 0.00974 -0.00303 0.07748 0.07170 1.81129 A3 1.73959 0.00974 -0.00303 0.07748 0.07170 1.81129 D1 -1.77410 -0.00763 0.00493 -0.11370 -0.11468 -1.88878 Item Value Threshold Converged? Maximum Force 0.009745 0.000450 NO RMS Force 0.008112 0.000300 NO Maximum Displacement 0.090185 0.001800 NO RMS Displacement 0.040434 0.001200 NO Predicted change in Energy=-1.928657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226214 0.130605 0.172259 2 1 0 -0.226214 1.052992 -0.251892 3 1 0 -1.025025 -0.330589 -0.251892 4 1 0 0.572597 -0.330589 -0.251892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015236 0.000000 3 H 1.015236 1.597622 0.000000 4 H 1.015236 1.597622 1.597622 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 0.127245 2 1 0 0.000000 0.922388 -0.296906 3 1 0 -0.798811 -0.461194 -0.296906 4 1 0 0.798811 -0.461194 -0.296906 --------------------------------------------------------------------- Rotational constants (GHZ): 291.5314618 291.5314618 196.4643755 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 11.9396379622 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= 2.76D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5574992907 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0086 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 -0.001982674 2 1 0.000000000 0.005262919 0.000660891 3 1 -0.004557822 -0.002631460 0.000660891 4 1 0.004557822 -0.002631460 0.000660891 ------------------------------------------------------------------- Cartesian Forces: Max 0.005262919 RMS 0.002713182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004505491 RMS 0.003717869 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= -1.95D-03 DEPred=-1.93D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4906D-01 Trust test= 1.01D+00 RLast= 1.83D-01 DXMaxT set to 5.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23926 R2 0.05326 0.23926 R3 0.05326 0.05326 0.23926 A1 0.00721 0.00721 0.00721 0.11409 A2 0.00521 0.00521 0.00521 -0.03919 0.13507 A3 0.00521 0.00521 0.00521 -0.03919 -0.02493 D1 -0.00048 -0.00048 -0.00048 -0.00704 -0.01611 A3 D1 A3 0.13507 D1 -0.01611 0.01327 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05155 0.15290 0.16000 0.18600 0.18600 Eigenvalues --- 0.34641 RFO step: Lambda=-6.01732343D-04 EMin= 5.15488771D-02 Quartic linear search produced a step of 0.13062. Iteration 1 RMS(Cart)= 0.02808375 RMS(Int)= 0.00139324 Iteration 2 RMS(Cart)= 0.00058338 RMS(Int)= 0.00122290 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00122290 ClnCor: largest displacement from symmetrization is 4.50D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91852 0.00451 -0.00529 0.01628 0.01087 1.92939 R2 1.91852 0.00451 -0.00529 0.01628 0.01087 1.92939 R3 1.91852 0.00451 -0.00529 0.01628 0.01087 1.92939 A1 1.81129 0.00094 0.00937 0.02804 0.03567 1.84696 A2 1.81129 0.00344 0.00937 0.02748 0.03567 1.84696 A3 1.81129 0.00344 0.00937 0.02748 0.03567 1.84696 D1 -1.88878 -0.00336 -0.01498 -0.04902 -0.06629 -1.95507 Item Value Threshold Converged? Maximum Force 0.004505 0.000450 NO RMS Force 0.003718 0.000300 NO Maximum Displacement 0.037841 0.001800 NO RMS Displacement 0.027773 0.001200 NO Predicted change in Energy=-3.308241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226214 0.130605 0.152235 2 1 0 -0.226214 1.071050 -0.245236 3 1 0 -1.040663 -0.339618 -0.245236 4 1 0 0.588235 -0.339618 -0.245236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.020990 0.000000 3 H 1.020990 1.628898 0.000000 4 H 1.020990 1.628898 1.628898 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 0.940445 -0.278230 3 1 0 -0.814449 -0.470222 -0.278230 4 1 0 0.814449 -0.470222 -0.278230 --------------------------------------------------------------------- Rotational constants (GHZ): 292.1478159 292.1478159 188.9923699 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 11.8588706911 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: "H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577453155 A.U. after 9 cycles NFock= 9 Conv=0.66D-09 -V/T= 2.0094 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 -0.002182176 2 1 0.000000000 -0.002513801 0.000727392 3 1 0.002177016 0.001256901 0.000727392 4 1 -0.002177016 0.001256901 0.000727392 ------------------------------------------------------------------- Cartesian Forces: Max 0.002513801 RMS 0.001452205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002598664 RMS 0.001719294 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.46D-04 DEPred=-3.31D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 9.2340D-01 2.7767D-01 Trust test= 7.44D-01 RLast= 9.26D-02 DXMaxT set to 5.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26266 R2 0.07666 0.26266 R3 0.07666 0.07666 0.26266 A1 0.00743 0.00743 0.00743 0.10881 A2 0.01715 0.01715 0.01715 -0.04716 0.12981 A3 0.01715 0.01715 0.01715 -0.04716 -0.03019 D1 -0.01647 -0.01647 -0.01647 -0.00404 -0.02077 A3 D1 A3 0.12981 D1 -0.02077 0.02403 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04580 0.15437 0.16000 0.18600 0.18600 Eigenvalues --- 0.42409 RFO step: Lambda=-2.18119292D-05 EMin= 4.58037795D-02 Quartic linear search produced a step of -0.18721. Iteration 1 RMS(Cart)= 0.00416836 RMS(Int)= 0.00016038 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00016035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016035 ClnCor: largest displacement from symmetrization is 4.80D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92939 -0.00260 -0.00204 -0.00402 -0.00605 1.92334 R2 1.92939 -0.00260 -0.00204 -0.00402 -0.00605 1.92334 R3 1.92939 -0.00260 -0.00204 -0.00402 -0.00605 1.92334 A1 1.84696 -0.00008 -0.00668 0.00528 -0.00116 1.84580 A2 1.84696 -0.00036 -0.00668 0.00537 -0.00116 1.84580 A3 1.84696 -0.00036 -0.00668 0.00537 -0.00116 1.84580 D1 -1.95507 0.00040 0.01241 -0.01043 0.00227 -1.95280 Item Value Threshold Converged? Maximum Force 0.002599 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.006346 0.001800 NO RMS Displacement 0.004158 0.001200 NO Predicted change in Energy=-2.435743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226214 0.130605 0.152031 2 1 0 -0.226214 1.067691 -0.245166 3 1 0 -1.037755 -0.337939 -0.245166 4 1 0 0.585327 -0.337939 -0.245166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017790 0.000000 3 H 1.017790 1.623082 0.000000 4 H 1.017790 1.623082 1.623082 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 0.119159 2 1 0 0.000000 0.937087 -0.278038 3 1 0 -0.811541 -0.468543 -0.278038 4 1 0 0.811541 -0.468543 -0.278038 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8588464 293.8588464 190.3492971 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 11.8965754124 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: "H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577686595 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 0.000167349 2 1 0.000000000 0.000125092 -0.000055783 3 1 -0.000108333 -0.000062546 -0.000055783 4 1 0.000108333 -0.000062546 -0.000055783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167349 RMS 0.000083808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136942 RMS 0.000089673 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 Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.33D-05 DEPred=-2.44D-05 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 9.2340D-01 3.2705D-02 Trust test= 9.58D-01 RLast= 1.09D-02 DXMaxT set to 5.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27085 R2 0.08485 0.27085 R3 0.08485 0.08485 0.27085 A1 0.00285 0.00285 0.00285 0.10937 A2 0.01383 0.01383 0.01383 -0.04584 0.13086 A3 0.01383 0.01383 0.01383 -0.04584 -0.02914 D1 -0.01625 -0.01625 -0.01625 -0.00483 -0.02013 A3 D1 A3 0.13086 D1 -0.02013 0.02199 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04763 0.15512 0.16000 0.18600 0.18600 Eigenvalues --- 0.44610 RFO step: Lambda=-2.36721008D-08 EMin= 4.76273734D-02 Quartic linear search produced a step of -0.04752. Iteration 1 RMS(Cart)= 0.00018607 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.61D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92334 0.00014 0.00029 0.00005 0.00033 1.92368 R2 1.92334 0.00014 0.00029 0.00005 0.00033 1.92368 R3 1.92334 0.00014 0.00029 0.00005 0.00033 1.92368 A1 1.84580 0.00000 0.00006 -0.00026 -0.00020 1.84560 A2 1.84580 0.00000 0.00006 -0.00025 -0.00020 1.84560 A3 1.84580 0.00000 0.00006 -0.00025 -0.00020 1.84560 D1 -1.95280 0.00000 -0.00011 0.00050 0.00039 -1.95241 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-7.080482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0178 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0178 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0178 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.7566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7566 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7566 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.226214 0.130605 0.152031 2 1 0 -0.226214 1.067691 -0.245166 3 1 0 -1.037755 -0.337939 -0.245166 4 1 0 0.585327 -0.337939 -0.245166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017790 0.000000 3 H 1.017790 1.623082 0.000000 4 H 1.017790 1.623082 1.623082 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 0.119159 2 1 0 0.000000 0.937087 -0.278038 3 1 0 -0.811541 -0.468543 -0.278038 4 1 0 0.811541 -0.468543 -0.278038 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8588464 293.8588464 190.3492971 ********************************************************************** 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 -- -14.30562 -0.84471 -0.45036 -0.45036 -0.25314 Alpha virt. eigenvalues -- 0.07991 0.16929 0.16929 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71438 0.87566 0.87566 0.88564 1.13366 Alpha virt. eigenvalues -- 1.41882 1.41882 1.83081 2.09383 2.24231 Alpha virt. eigenvalues -- 2.24231 2.34681 2.34681 2.79256 2.95115 Alpha virt. eigenvalues -- 2.95115 3.19909 3.42916 3.42916 3.90482 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30562 -0.84471 -0.45036 -0.45036 -0.25314 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07650 2 2S 0.03460 0.41530 0.00000 0.00000 0.16183 3 2PX 0.00000 0.00000 0.00000 0.47880 0.00000 4 2PY 0.00000 0.00000 0.47880 0.00000 0.00000 5 2PZ -0.00146 -0.10800 0.00000 0.00000 0.55318 6 3S 0.00386 0.41227 0.00000 0.00000 0.35233 7 3PX 0.00000 0.00000 0.00000 0.23041 0.00000 8 3PY 0.00000 0.00000 0.23041 0.00000 0.00000 9 3PZ 0.00028 -0.04820 0.00000 0.00000 0.45270 10 4XX -0.00795 -0.00785 -0.01179 0.00000 0.00276 11 4YY -0.00795 -0.00785 0.01179 0.00000 0.00276 12 4ZZ -0.00810 -0.01071 0.00000 0.00000 -0.03760 13 4XY 0.00000 0.00000 0.00000 -0.01361 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 0.14706 0.28243 0.00000 -0.06576 17 2S -0.00042 0.02020 0.20972 0.00000 -0.06986 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 0.01564 21 3 H 1S 0.00011 0.14706 -0.14122 -0.24459 -0.06576 22 2S -0.00042 0.02020 -0.10486 -0.18162 -0.06986 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 0.01564 26 4 H 1S 0.00011 0.14706 -0.14122 0.24459 -0.06576 27 2S -0.00042 0.02020 -0.10486 0.18162 -0.06986 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 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07991 0.16929 0.16929 0.67851 0.67851 1 1 N 1S -0.12780 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.41591 -0.34645 0.00000 4 2PY 0.00000 -0.41591 0.00000 0.00000 -0.34645 5 2PZ -0.19592 0.00000 0.00000 0.00000 0.00000 6 3S 1.81117 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.00257 1.08841 0.00000 8 3PY 0.00000 -1.00257 0.00000 0.00000 1.08841 9 3PZ -0.47357 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 -0.00622 0.00000 0.00000 0.11800 11 4YY -0.04056 0.00622 0.00000 0.00000 -0.11800 12 4ZZ -0.03142 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00718 0.13625 0.00000 14 4XZ 0.00000 0.00000 -0.01449 0.08624 0.00000 15 4YZ 0.00000 0.01449 0.00000 0.00000 0.08624 16 2 H 1S -0.05311 0.10305 0.00000 0.00000 -0.77121 17 2S -0.91789 1.63249 0.00000 0.00000 0.14974 18 3PX 0.00000 0.00000 0.00805 0.05412 0.00000 19 3PY -0.00815 0.00013 0.00000 0.00000 0.00830 20 3PZ 0.00265 -0.00538 0.00000 0.00000 0.01597 21 3 H 1S -0.05311 -0.05152 0.08924 0.66789 0.38561 22 2S -0.91789 -0.81625 1.41378 -0.12968 -0.07487 23 3PX 0.00706 0.00354 0.00192 0.01976 -0.01984 24 3PY 0.00408 -0.00601 -0.00354 -0.01984 0.04266 25 3PZ 0.00265 0.00269 -0.00466 -0.01383 -0.00798 26 4 H 1S -0.05311 -0.05152 -0.08924 -0.66789 0.38561 27 2S -0.91789 -0.81625 -1.41378 0.12968 -0.07487 28 3PX -0.00706 -0.00354 0.00192 0.01976 0.01984 29 3PY 0.00408 -0.00601 0.00354 0.01984 0.04266 30 3PZ 0.00265 0.00269 0.00466 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71438 0.87566 0.87566 0.88564 1.13366 1 1 N 1S 0.01153 0.00000 0.00000 0.06793 -0.07919 2 2S -0.12805 0.00000 0.00000 -0.67714 -1.49921 3 2PX 0.00000 0.00000 -0.88736 0.00000 0.00000 4 2PY 0.00000 0.88736 0.00000 0.00000 0.00000 5 2PZ -0.96689 0.00000 0.00000 0.07983 0.15960 6 3S -0.16739 0.00000 0.00000 1.06585 3.95057 7 3PX 0.00000 0.00000 1.54926 0.00000 0.00000 8 3PY 0.00000 -1.54926 0.00000 0.00000 0.00000 9 3PZ 1.13534 0.00000 0.00000 0.05484 -0.74704 10 4XX -0.08153 0.14619 0.00000 0.05925 -0.37776 11 4YY -0.08153 -0.14619 0.00000 0.05925 -0.37776 12 4ZZ -0.04337 0.00000 0.00000 -0.21491 -0.04270 13 4XY 0.00000 0.00000 -0.16881 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.12875 0.00000 0.00000 15 4YZ 0.00000 0.12875 0.00000 0.00000 0.00000 16 2 H 1S 0.00365 -0.46192 0.00000 0.64639 -0.30253 17 2S 0.20519 1.58512 0.00000 -0.58587 -0.78025 18 3PX 0.00000 0.00000 -0.03641 0.00000 0.00000 19 3PY -0.05278 -0.14802 0.00000 0.11202 -0.01871 20 3PZ 0.00866 0.07699 0.00000 0.01078 -0.08693 21 3 H 1S 0.00365 0.23096 -0.40004 0.64639 -0.30253 22 2S 0.20519 -0.79256 1.37275 -0.58587 -0.78025 23 3PX 0.04571 -0.07986 0.10191 -0.09702 0.01620 24 3PY 0.02639 -0.00970 0.07986 -0.05601 0.00935 25 3PZ 0.00866 -0.03849 0.06667 0.01078 -0.08693 26 4 H 1S 0.00365 0.23096 0.40004 0.64639 -0.30253 27 2S 0.20519 -0.79256 -1.37275 -0.58587 -0.78025 28 3PX -0.04571 0.07986 0.10191 0.09702 -0.01620 29 3PY 0.02639 -0.00970 -0.07986 -0.05601 0.00935 30 3PZ 0.00866 -0.03849 -0.06667 0.01078 -0.08693 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41882 1.41882 1.83081 2.09383 2.24231 1 1 N 1S 0.00000 0.00000 -0.06531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65041 0.00000 0.00000 3 2PX 0.01937 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01937 0.00000 0.00000 -0.15854 5 2PZ 0.00000 0.00000 0.01926 0.00000 0.00000 6 3S 0.00000 0.00000 1.92992 0.00000 0.00000 7 3PX 0.15545 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15545 0.00000 0.00000 0.69231 9 3PZ 0.00000 0.00000 -0.68201 0.00000 0.00000 10 4XX 0.00000 -0.35759 0.25687 0.00000 -0.38875 11 4YY 0.00000 0.35759 0.25687 0.00000 0.38875 12 4ZZ 0.00000 0.00000 -0.87795 0.00000 0.00000 13 4XY -0.41291 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51795 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51795 0.00000 0.00000 -0.22585 16 2 H 1S 0.00000 -0.07436 -0.47193 0.00000 -0.52314 17 2S 0.00000 -0.02769 -0.28020 0.00000 -0.00577 18 3PX -0.27494 0.00000 0.00000 0.58771 0.00000 19 3PY 0.00000 0.10263 0.00646 0.00000 -0.47151 20 3PZ 0.00000 0.26987 0.22802 0.00000 -0.35519 21 3 H 1S 0.06440 0.03718 -0.47193 0.00000 0.26157 22 2S 0.02398 0.01385 -0.28020 0.00000 0.00289 23 3PX 0.00824 0.16349 -0.00559 -0.29386 -0.05433 24 3PY 0.16349 -0.18055 -0.00323 0.50897 -0.37741 25 3PZ -0.23372 -0.13494 0.22802 0.00000 0.17759 26 4 H 1S -0.06440 0.03718 -0.47193 0.00000 0.26157 27 2S -0.02398 0.01385 -0.28020 0.00000 0.00289 28 3PX 0.00824 -0.16349 0.00559 -0.29386 0.05433 29 3PY -0.16349 -0.18055 -0.00323 -0.50897 -0.37741 30 3PZ 0.23372 -0.13494 0.22802 0.00000 0.17759 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24231 2.34681 2.34681 2.79256 2.95115 1 1 N 1S 0.00000 0.00000 0.00000 0.00260 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15498 0.00000 3 2PX -0.15854 0.17587 0.00000 0.00000 0.03616 4 2PY 0.00000 0.00000 0.17587 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10027 0.00000 6 3S 0.00000 0.00000 0.00000 0.40904 0.00000 7 3PX 0.69231 0.06090 0.00000 0.00000 -0.37339 8 3PY 0.00000 0.00000 0.06090 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50855 0.00000 10 4XX 0.00000 0.00000 0.34899 -0.29367 0.00000 11 4YY 0.00000 0.00000 -0.34899 -0.29367 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76677 0.00000 13 4XY -0.44889 0.40298 0.00000 0.00000 -0.75892 14 4XZ -0.22585 0.59000 0.00000 0.00000 0.56674 15 4YZ 0.00000 0.00000 0.59000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.34246 -0.07329 0.00000 17 2S 0.00000 0.00000 -0.27314 -0.12521 0.00000 18 3PX -0.34604 -0.30547 0.00000 0.00000 0.79299 19 3PY 0.00000 0.00000 0.03916 0.30781 0.00000 20 3PZ 0.00000 0.00000 -0.58795 0.56273 0.00000 21 3 H 1S 0.45305 -0.29658 -0.17123 -0.07329 -0.00726 22 2S 0.00500 0.23654 0.13657 -0.12521 -0.13489 23 3PX -0.44014 -0.04700 0.14923 -0.26657 0.12247 24 3PY -0.05433 0.14923 -0.21931 -0.15390 -0.38713 25 3PZ 0.30760 0.50918 0.29398 0.56273 0.33512 26 4 H 1S -0.45305 0.29658 -0.17123 -0.07329 0.00726 27 2S -0.00500 -0.23654 0.13657 -0.12521 0.13489 28 3PX -0.44014 -0.04700 -0.14923 0.26657 0.12247 29 3PY 0.05433 -0.14923 -0.21931 -0.15390 0.38713 30 3PZ -0.30760 -0.50918 0.29398 0.56273 -0.33512 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95115 3.19909 3.42916 3.42916 3.90482 1 1 N 1S 0.00000 -0.20405 0.00000 0.00000 -0.43096 2 2S 0.00000 0.72669 0.00000 0.00000 0.89612 3 2PX 0.00000 0.00000 0.00000 0.84128 0.00000 4 2PY -0.03616 0.00000 0.84128 0.00000 0.00000 5 2PZ 0.00000 -0.41194 0.00000 0.00000 0.39031 6 3S 0.00000 2.02323 0.00000 0.00000 2.57013 7 3PX 0.00000 0.00000 0.00000 0.98050 0.00000 8 3PY 0.37339 0.00000 0.98050 0.00000 0.00000 9 3PZ 0.00000 -0.40200 0.00000 0.00000 -0.18342 10 4XX 0.65724 -0.11255 -0.82301 0.00000 -1.76496 11 4YY -0.65724 -0.11255 0.82301 0.00000 -1.76496 12 4ZZ 0.00000 -0.70007 0.00000 0.00000 -1.34682 13 4XY 0.00000 0.00000 0.00000 -0.95033 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.88953 0.00000 15 4YZ -0.56674 0.00000 -0.88953 0.00000 0.00000 16 2 H 1S -0.00838 -0.41696 -1.04203 0.00000 0.42487 17 2S -0.15575 -0.45541 -0.64738 0.00000 -0.38194 18 3PX 0.00000 0.00000 0.00000 -0.08405 0.00000 19 3PY 0.10104 0.66578 1.10930 0.00000 -0.43659 20 3PZ 0.38697 -0.28785 -0.46409 0.00000 0.25293 21 3 H 1S 0.00419 -0.41696 0.52101 0.90242 0.42487 22 2S 0.07788 -0.45541 0.32369 0.56065 -0.38194 23 3PX 0.38713 -0.57658 0.51673 0.81096 0.37810 24 3PY -0.56949 -0.33289 0.21429 0.51673 0.21829 25 3PZ -0.19348 -0.28785 0.23205 0.40192 0.25293 26 4 H 1S 0.00419 -0.41696 0.52101 -0.90242 0.42487 27 2S 0.07788 -0.45541 0.32369 -0.56065 -0.38194 28 3PX -0.38713 0.57658 -0.51673 0.81096 -0.37810 29 3PY -0.56949 -0.33289 0.21429 -0.51673 0.21829 30 3PZ -0.19348 -0.28785 0.23205 -0.40192 0.25293 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12240 0.39972 3 2PX 0.00000 0.00000 0.45850 4 2PY 0.00000 0.00000 0.00000 0.45850 5 2PZ -0.04427 0.08924 0.00000 0.00000 0.63534 6 3S -0.21138 0.45674 0.00000 0.00000 0.30074 7 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 9 3PZ -0.04940 0.10651 0.00000 0.00000 0.51126 10 4XX -0.01305 -0.00618 0.00000 -0.01129 0.00477 11 4YY -0.01305 -0.00618 0.00000 0.01129 0.00477 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 -0.03926 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02855 0.00000 16 2 H 1S -0.04863 0.10087 0.00000 0.27046 -0.10451 17 2S 0.00177 -0.00586 0.00000 0.20083 -0.08165 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04863 0.10087 -0.23423 -0.13523 -0.10451 22 2S 0.00177 -0.00586 -0.17392 -0.10041 -0.08165 23 3PX -0.00622 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04863 0.10087 0.23423 -0.13523 -0.10451 27 2S 0.00177 -0.00586 0.17392 -0.10041 -0.08165 28 3PX 0.00622 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58824 7 3PX 0.00000 0.10617 8 3PY 0.00000 0.00000 0.10617 9 3PZ 0.27926 0.00000 0.00000 0.41453 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03538 0.00000 0.00000 -0.03301 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 0.07493 0.00000 0.13015 -0.07371 -0.00933 17 2S -0.03257 0.00000 0.09664 -0.06520 -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 0.01532 0.00000 0.00317 0.01366 -0.00016 21 3 H 1S 0.07493 -0.11271 -0.06507 -0.07371 0.00066 22 2S -0.03257 -0.08369 -0.04832 -0.06520 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01366 0.00009 26 4 H 1S 0.07493 0.11271 -0.06507 -0.07371 0.00066 27 2S -0.03257 0.08369 -0.04832 -0.06520 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01366 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 0.00179 0.00000 0.00000 -0.01684 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 0.00179 0.00666 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01083 0.00625 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00179 -0.00666 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01083 0.00625 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21144 17 2S 0.13359 0.09854 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 -0.02787 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03340 -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 -0.02787 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03340 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 0.21144 22 2S 0.13359 0.09854 23 3PX 0.00862 0.00372 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 -0.02787 -0.04410 0.00663 -0.00358 -0.00246 27 2S -0.04410 -0.03340 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21144 27 2S 0.13359 0.09854 28 3PX -0.00862 -0.00372 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 0.39972 3 2PX 0.00000 0.00000 0.45850 4 2PY 0.00000 0.00000 0.00000 0.45850 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63534 6 3S -0.03633 0.35420 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 0.26550 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02606 0.00000 0.08079 0.01323 17 2S 0.00014 -0.00248 0.00000 0.03603 0.00621 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00165 0.02606 0.06059 0.02020 0.01323 22 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 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 0.00108 26 4 H 1S -0.00165 0.02606 0.06059 0.02020 0.01323 27 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 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 0.00108 6 7 8 9 10 6 3S 0.58824 7 3PX 0.00000 0.10617 8 3PY 0.00000 0.00000 0.10617 9 3PZ 0.00000 0.00000 0.00000 0.41453 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 -0.02372 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 0.03039 0.00000 0.06631 0.01592 -0.00134 17 2S -0.02289 0.00000 0.04784 0.01368 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03039 0.04973 0.01658 0.01592 0.00025 22 2S -0.02289 0.03588 0.01196 0.01368 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 0.03039 0.04973 0.01658 0.01592 0.00025 27 2S -0.02289 0.03588 0.01196 0.01368 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 0.00182 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 0.21144 17 2S 0.08794 0.09854 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 0.21144 22 2S 0.08794 0.09854 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 0.21144 27 2S 0.08794 0.09854 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 0.79163 3 2PX 0.75604 4 2PY 0.75604 5 2PZ 0.96733 6 3S 0.90974 7 3PX 0.39484 8 3PY 0.39484 9 3PZ 0.77862 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00868 15 4YZ 0.00868 16 2 H 1S 0.51686 17 2S 0.21959 18 3PX 0.00449 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51686 22 2S 0.21959 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51686 27 2S 0.21959 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702904 0.338065 0.338065 0.338065 2 H 0.338065 0.487652 -0.032375 -0.032375 3 H 0.338065 -0.032375 0.487652 -0.032375 4 H 0.338065 -0.032375 -0.032375 0.487652 Mulliken charges: 1 1 N -0.717099 2 H 0.239033 3 H 0.239033 4 H 0.239033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8459 Tot= 1.8459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1584 YY= -6.1584 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8547 ZZ= -1.7093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6139 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7131 YYYY= -9.7131 ZZZZ= -9.7108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3113 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2377 XXZZ= -3.2729 YYZZ= -3.2729 XXYZ= 0.3113 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189657541239D+01 E-N=-1.556731686200D+02 KE= 5.604660183249D+01 Symmetry A' KE= 5.342605553427D+01 Symmetry A" KE= 2.620546298212D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305615 21.960774 2 (A1)--O -0.844708 1.812665 3 (E)--O -0.450359 1.310273 4 (E)--O -0.450359 1.310273 5 (A1)--O -0.253144 1.629316 6 (A1)--V 0.079905 1.024011 7 (E)--V 0.169294 1.054839 8 (E)--V 0.169294 1.054839 9 (E)--V 0.678511 1.653199 10 (E)--V 0.678511 1.653199 11 (A1)--V 0.714379 2.707853 12 (E)--V 0.875662 2.900708 13 (E)--V 0.875662 2.900708 14 (A1)--V 0.885643 2.592308 15 (A1)--V 1.133664 2.048019 16 (E)--V 1.418817 2.413309 17 (E)--V 1.418817 2.413309 18 (A1)--V 1.830810 2.870200 19 (A2)--V 2.093833 2.922747 20 (E)--V 2.242314 3.247873 21 (E)--V 2.242314 3.247873 22 (E)--V 2.346806 3.393661 23 (E)--V 2.346806 3.393661 24 (A1)--V 2.792561 3.726839 25 (E)--V 2.951147 3.925005 26 (E)--V 2.951147 3.925005 27 (A1)--V 3.199092 5.753621 28 (E)--V 3.429160 5.353204 29 (E)--V 3.429160 5.353204 30 (A1)--V 3.904820 8.820628 Total kinetic energy from orbitals= 5.604660183249D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16798 2 N 1 S Val( 2S) 1.53279 -0.57722 3 N 1 S Ryd( 3S) 0.00043 1.20845 4 N 1 S Ryd( 4S) 0.00000 3.73005 5 N 1 px Val( 2p) 1.37253 -0.16292 6 N 1 px Ryd( 3p) 0.00158 0.77566 7 N 1 py Val( 2p) 1.37253 -0.16292 8 N 1 py Ryd( 3p) 0.00158 0.77566 9 N 1 pz Val( 2p) 1.83315 -0.21387 10 N 1 pz Ryd( 3p) 0.00521 0.73495 11 N 1 dxy Ryd( 3d) 0.00016 2.41163 12 N 1 dxz Ryd( 3d) 0.00163 2.29428 13 N 1 dyz Ryd( 3d) 0.00163 2.29428 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41163 15 N 1 dz2 Ryd( 3d) 0.00193 2.08001 16 H 2 S Val( 1S) 0.62251 0.13615 17 H 2 S Ryd( 2S) 0.00093 0.57850 18 H 2 px Ryd( 2p) 0.00034 2.32000 19 H 2 py Ryd( 2p) 0.00053 2.93379 20 H 2 pz Ryd( 2p) 0.00066 2.40565 21 H 3 S Val( 1S) 0.62251 0.13615 22 H 3 S Ryd( 2S) 0.00093 0.57850 23 H 3 px Ryd( 2p) 0.00048 2.78034 24 H 3 py Ryd( 2p) 0.00039 2.47345 25 H 3 pz Ryd( 2p) 0.00066 2.40565 26 H 4 S Val( 1S) 0.62251 0.13615 27 H 4 S Ryd( 2S) 0.00093 0.57850 28 H 4 px Ryd( 2p) 0.00048 2.78034 29 H 4 py Ryd( 2p) 0.00039 2.47345 30 H 4 pz Ryd( 2p) 0.00066 2.40565 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12511 1.99982 6.11100 0.01430 8.12511 H 2 0.37504 0.00000 0.62251 0.00246 0.62496 H 3 0.37504 0.00000 0.62251 0.00246 0.62496 H 4 0.37504 0.00000 0.62251 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2908 0.0051 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2908 0.0051 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2908 0.0051 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.35%)p 2.94( 74.56%)d 0.00( 0.10%) 0.0001 0.5033 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8620 -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 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.74%)p 0.37( 27.26%) 0.0038 0.8528 0.0000 0.0017 -0.5222 17. (0.00045) RY*( 2) H 2 s( 26.63%)p 2.76( 73.37%) -0.0017 0.5160 0.0000 0.1501 0.8433 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 20. (0.00112) RY*( 1) H 3 s( 72.74%)p 0.37( 27.26%) 0.0038 0.8528 -0.0015 -0.0009 -0.5222 21. (0.00045) RY*( 2) H 3 s( 26.63%)p 2.76( 73.37%) -0.0017 0.5160 -0.1300 -0.0751 0.8433 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 24. (0.00112) RY*( 1) H 4 s( 72.74%)p 0.37( 27.26%) 0.0038 0.8528 0.0015 -0.0009 -0.5222 25. (0.00045) RY*( 2) H 4 s( 26.63%)p 2.76( 73.37%) -0.0017 0.5160 0.1300 -0.0751 0.8433 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.88%)p 3.02( 75.04%)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( 24.88%)p 3.02( 75.04%)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( 24.88%)p 3.02( 75.04%)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 -0.60427 2. BD ( 1) N 1 - H 3 1.99909 -0.60427 3. BD ( 1) N 1 - H 4 1.99909 -0.60427 4. CR ( 1) N 1 1.99982 -14.16758 5. LP ( 1) N 1 1.99721 -0.31743 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20810 7. RY*( 2) N 1 0.00000 3.73005 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.77339 10. RY*( 5) N 1 0.00000 0.73748 11. RY*( 6) N 1 0.00000 2.40959 12. RY*( 7) N 1 0.00000 2.29062 13. RY*( 8) N 1 0.00000 2.29039 14. RY*( 9) N 1 0.00000 2.40982 15. RY*( 10) N 1 0.00000 2.08142 16. RY*( 1) H 2 0.00112 1.11384 17. RY*( 2) H 2 0.00045 1.84791 18. RY*( 3) H 2 0.00034 2.32000 19. RY*( 4) H 2 0.00000 2.94755 20. RY*( 1) H 3 0.00112 1.11384 21. RY*( 2) H 3 0.00045 1.84791 22. RY*( 3) H 3 0.00034 2.32000 23. RY*( 4) H 3 0.00000 2.94755 24. RY*( 1) H 4 0.00112 1.11384 25. RY*( 2) H 4 0.00045 1.84791 26. RY*( 3) H 4 0.00034 2.32000 27. RY*( 4) H 4 0.00000 2.94755 28. BD*( 1) N 1 - H 2 0.00000 0.48654 29. BD*( 1) N 1 - H 3 0.00000 0.48654 30. BD*( 1) N 1 - H 4 0.00000 0.48654 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|H3N1|RI3717|26-F eb-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||NH3 optimisation||0,1|N,-0.22621419,0.13060 482,0.1520310992|H,-0.2262141908,1.0676914906,-0.2451661941|H,-1.03775 50519,-0.337938516,-0.2451661941|H,0.5853266727,-0.3379385146,-0.24516 61941||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=2.750e- 009|RMSF=8.381e-005|Dipole=0.,0.,-0.7262453|Quadrupole=0.635425,0.6354 25,-1.27085,0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 3 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 11:40:56 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=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: "H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.chk" ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.22621419,0.13060482,0.1520310992 H,0,-0.2262141908,1.0676914906,-0.2451661941 H,0,-1.0377550519,-0.337938516,-0.2451661941 H,0,0.5853266727,-0.3379385146,-0.2451661941 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0178 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0178 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0178 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7566 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7566 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7566 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8873 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 -0.226214 0.130605 0.152031 2 1 0 -0.226214 1.067691 -0.245166 3 1 0 -1.037755 -0.337939 -0.245166 4 1 0 0.585327 -0.337939 -0.245166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017790 0.000000 3 H 1.017790 1.623082 0.000000 4 H 1.017790 1.623082 1.623082 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 0.119159 2 1 0 0.000000 0.937087 -0.278038 3 1 0 -0.811541 -0.468543 -0.278038 4 1 0 0.811541 -0.468543 -0.278038 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8588464 293.8588464 190.3492971 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 11.8965754124 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: "H:\Molecular Modelling\IMM2\1styearlab\Rino_Iida_NH3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5577686595 A.U. after 1 cycles NFock= 1 Conv=0.14D-20 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.72D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.58D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.98D-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= 3.53D-13 2.10D-07. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30562 -0.84471 -0.45036 -0.45036 -0.25314 Alpha virt. eigenvalues -- 0.07991 0.16929 0.16929 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71438 0.87566 0.87566 0.88564 1.13366 Alpha virt. eigenvalues -- 1.41882 1.41882 1.83081 2.09383 2.24231 Alpha virt. eigenvalues -- 2.24231 2.34681 2.34681 2.79256 2.95115 Alpha virt. eigenvalues -- 2.95115 3.19909 3.42916 3.42916 3.90482 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30562 -0.84471 -0.45036 -0.45036 -0.25314 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07650 2 2S 0.03460 0.41530 0.00000 0.00000 0.16183 3 2PX 0.00000 0.00000 0.47880 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.47880 0.00000 5 2PZ -0.00146 -0.10800 0.00000 0.00000 0.55318 6 3S 0.00386 0.41227 0.00000 0.00000 0.35233 7 3PX 0.00000 0.00000 0.23041 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.23041 0.00000 9 3PZ 0.00028 -0.04820 0.00000 0.00000 0.45270 10 4XX -0.00795 -0.00785 0.00000 -0.01179 0.00276 11 4YY -0.00795 -0.00785 0.00000 0.01179 0.00276 12 4ZZ -0.00810 -0.01071 0.00000 0.00000 -0.03760 13 4XY 0.00000 0.00000 -0.01361 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02982 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02982 0.00000 16 2 H 1S 0.00011 0.14706 0.00000 0.28243 -0.06576 17 2S -0.00042 0.02020 0.00000 0.20972 -0.06986 18 3PX 0.00000 0.00000 0.01311 0.00000 0.00000 19 3PY 0.00024 -0.01834 0.00000 -0.00708 0.00422 20 3PZ -0.00007 0.00522 0.00000 0.00687 0.01564 21 3 H 1S 0.00011 0.14706 -0.24459 -0.14122 -0.06576 22 2S -0.00042 0.02020 -0.18162 -0.10486 -0.06986 23 3PX -0.00021 0.01588 -0.00203 -0.00874 -0.00365 24 3PY -0.00012 0.00917 -0.00874 0.00806 -0.00211 25 3PZ -0.00007 0.00522 -0.00595 -0.00344 0.01564 26 4 H 1S 0.00011 0.14706 0.24459 -0.14122 -0.06576 27 2S -0.00042 0.02020 0.18162 -0.10486 -0.06986 28 3PX 0.00021 -0.01588 -0.00203 0.00874 0.00365 29 3PY -0.00012 0.00917 0.00874 0.00806 -0.00211 30 3PZ -0.00007 0.00522 0.00595 -0.00344 0.01564 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07991 0.16929 0.16929 0.67851 0.67851 1 1 N 1S -0.12780 0.00000 0.00000 0.00000 0.00000 2 2S 0.16739 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41591 0.00000 -0.34645 0.00000 4 2PY 0.00000 0.00000 -0.41591 0.00000 -0.34645 5 2PZ -0.19592 0.00000 0.00000 0.00000 0.00000 6 3S 1.81117 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00257 0.00000 1.08841 0.00000 8 3PY 0.00000 0.00000 -1.00257 0.00000 1.08841 9 3PZ -0.47357 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00622 0.00000 0.11800 11 4YY -0.04056 0.00000 0.00622 0.00000 -0.11800 12 4ZZ -0.03142 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00718 0.00000 0.13625 0.00000 14 4XZ 0.00000 -0.01449 0.00000 0.08624 0.00000 15 4YZ 0.00000 0.00000 0.01449 0.00000 0.08624 16 2 H 1S -0.05311 0.00000 0.10305 0.00000 -0.77121 17 2S -0.91789 0.00000 1.63249 0.00000 0.14974 18 3PX 0.00000 0.00805 0.00000 0.05412 0.00000 19 3PY -0.00815 0.00000 0.00013 0.00000 0.00830 20 3PZ 0.00265 0.00000 -0.00538 0.00000 0.01597 21 3 H 1S -0.05311 0.08924 -0.05152 0.66789 0.38561 22 2S -0.91789 1.41378 -0.81625 -0.12968 -0.07487 23 3PX 0.00706 0.00192 0.00354 0.01976 -0.01984 24 3PY 0.00408 -0.00354 -0.00601 -0.01984 0.04266 25 3PZ 0.00265 -0.00466 0.00269 -0.01383 -0.00798 26 4 H 1S -0.05311 -0.08924 -0.05152 -0.66789 0.38561 27 2S -0.91789 -1.41378 -0.81625 0.12968 -0.07487 28 3PX -0.00706 0.00192 -0.00354 0.01976 0.01984 29 3PY 0.00408 0.00354 -0.00601 0.01984 0.04266 30 3PZ 0.00265 0.00466 0.00269 0.01383 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71438 0.87566 0.87566 0.88564 1.13366 1 1 N 1S 0.01153 0.00000 0.00000 0.06793 -0.07919 2 2S -0.12805 0.00000 0.00000 -0.67714 -1.49921 3 2PX 0.00000 -0.88736 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88736 0.00000 0.00000 5 2PZ -0.96689 0.00000 0.00000 0.07983 0.15960 6 3S -0.16739 0.00000 0.00000 1.06585 3.95057 7 3PX 0.00000 1.54926 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54926 0.00000 0.00000 9 3PZ 1.13534 0.00000 0.00000 0.05484 -0.74704 10 4XX -0.08153 0.00000 0.14619 0.05925 -0.37776 11 4YY -0.08153 0.00000 -0.14619 0.05925 -0.37776 12 4ZZ -0.04337 0.00000 0.00000 -0.21491 -0.04270 13 4XY 0.00000 -0.16881 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12875 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12875 0.00000 0.00000 16 2 H 1S 0.00365 0.00000 -0.46192 0.64639 -0.30253 17 2S 0.20519 0.00000 1.58512 -0.58587 -0.78025 18 3PX 0.00000 -0.03641 0.00000 0.00000 0.00000 19 3PY -0.05278 0.00000 -0.14802 0.11202 -0.01871 20 3PZ 0.00866 0.00000 0.07699 0.01078 -0.08693 21 3 H 1S 0.00365 -0.40004 0.23096 0.64639 -0.30253 22 2S 0.20519 1.37275 -0.79256 -0.58587 -0.78025 23 3PX 0.04571 0.10191 -0.07986 -0.09702 0.01620 24 3PY 0.02639 0.07986 -0.00970 -0.05601 0.00935 25 3PZ 0.00866 0.06667 -0.03849 0.01078 -0.08693 26 4 H 1S 0.00365 0.40004 0.23096 0.64639 -0.30253 27 2S 0.20519 -1.37275 -0.79256 -0.58587 -0.78025 28 3PX -0.04571 0.10191 0.07986 0.09702 -0.01620 29 3PY 0.02639 -0.07986 -0.00970 -0.05601 0.00935 30 3PZ 0.00866 -0.06667 -0.03849 0.01078 -0.08693 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41882 1.41882 1.83081 2.09383 2.24231 1 1 N 1S 0.00000 0.00000 -0.06531 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65041 0.00000 0.00000 3 2PX 0.00000 0.01937 0.00000 0.00000 -0.15854 4 2PY 0.01937 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01926 0.00000 0.00000 6 3S 0.00000 0.00000 1.92992 0.00000 0.00000 7 3PX 0.00000 0.15545 0.00000 0.00000 0.69231 8 3PY 0.15545 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68201 0.00000 0.00000 10 4XX -0.35759 0.00000 0.25687 0.00000 0.00000 11 4YY 0.35759 0.00000 0.25687 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87795 0.00000 0.00000 13 4XY 0.00000 -0.41291 0.00000 0.00000 -0.44889 14 4XZ 0.00000 0.51795 0.00000 0.00000 -0.22585 15 4YZ 0.51795 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07436 0.00000 -0.47193 0.00000 0.00000 17 2S -0.02769 0.00000 -0.28020 0.00000 0.00000 18 3PX 0.00000 -0.27494 0.00000 0.58771 -0.34604 19 3PY 0.10263 0.00000 0.00646 0.00000 0.00000 20 3PZ 0.26987 0.00000 0.22802 0.00000 0.00000 21 3 H 1S 0.03718 0.06440 -0.47193 0.00000 0.45305 22 2S 0.01385 0.02398 -0.28020 0.00000 0.00500 23 3PX 0.16349 0.00824 -0.00559 -0.29386 -0.44014 24 3PY -0.18055 0.16349 -0.00323 0.50897 -0.05433 25 3PZ -0.13494 -0.23372 0.22802 0.00000 0.30760 26 4 H 1S 0.03718 -0.06440 -0.47193 0.00000 -0.45305 27 2S 0.01385 -0.02398 -0.28020 0.00000 -0.00500 28 3PX -0.16349 0.00824 0.00559 -0.29386 -0.44014 29 3PY -0.18055 -0.16349 -0.00323 -0.50897 0.05433 30 3PZ -0.13494 0.23372 0.22802 0.00000 -0.30760 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24231 2.34681 2.34681 2.79256 2.95115 1 1 N 1S 0.00000 0.00000 0.00000 0.00260 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15498 0.00000 3 2PX 0.00000 0.17587 0.00000 0.00000 0.03616 4 2PY -0.15854 0.00000 0.17587 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.10027 0.00000 6 3S 0.00000 0.00000 0.00000 0.40904 0.00000 7 3PX 0.00000 0.06090 0.00000 0.00000 -0.37339 8 3PY 0.69231 0.00000 0.06090 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50855 0.00000 10 4XX -0.38875 0.00000 0.34899 -0.29367 0.00000 11 4YY 0.38875 0.00000 -0.34899 -0.29367 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76677 0.00000 13 4XY 0.00000 0.40298 0.00000 0.00000 -0.75892 14 4XZ 0.00000 0.59000 0.00000 0.00000 0.56674 15 4YZ -0.22585 0.00000 0.59000 0.00000 0.00000 16 2 H 1S -0.52314 0.00000 0.34246 -0.07329 0.00000 17 2S -0.00577 0.00000 -0.27314 -0.12521 0.00000 18 3PX 0.00000 -0.30547 0.00000 0.00000 0.79299 19 3PY -0.47151 0.00000 0.03916 0.30781 0.00000 20 3PZ -0.35519 0.00000 -0.58795 0.56273 0.00000 21 3 H 1S 0.26157 -0.29658 -0.17123 -0.07329 -0.00726 22 2S 0.00289 0.23654 0.13657 -0.12521 -0.13489 23 3PX -0.05433 -0.04700 0.14923 -0.26657 0.12247 24 3PY -0.37741 0.14923 -0.21931 -0.15390 -0.38713 25 3PZ 0.17759 0.50918 0.29398 0.56273 0.33512 26 4 H 1S 0.26157 0.29658 -0.17123 -0.07329 0.00726 27 2S 0.00289 -0.23654 0.13657 -0.12521 0.13489 28 3PX 0.05433 -0.04700 -0.14923 0.26657 0.12247 29 3PY -0.37741 -0.14923 -0.21931 -0.15390 0.38713 30 3PZ 0.17759 -0.50918 0.29398 0.56273 -0.33512 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95115 3.19909 3.42916 3.42916 3.90482 1 1 N 1S 0.00000 -0.20405 0.00000 0.00000 -0.43096 2 2S 0.00000 0.72669 0.00000 0.00000 0.89612 3 2PX 0.00000 0.00000 0.84128 0.00000 0.00000 4 2PY -0.03616 0.00000 0.00000 0.84128 0.00000 5 2PZ 0.00000 -0.41194 0.00000 0.00000 0.39031 6 3S 0.00000 2.02323 0.00000 0.00000 2.57013 7 3PX 0.00000 0.00000 0.98050 0.00000 0.00000 8 3PY 0.37339 0.00000 0.00000 0.98050 0.00000 9 3PZ 0.00000 -0.40200 0.00000 0.00000 -0.18342 10 4XX 0.65724 -0.11255 0.00000 -0.82301 -1.76496 11 4YY -0.65724 -0.11255 0.00000 0.82301 -1.76496 12 4ZZ 0.00000 -0.70007 0.00000 0.00000 -1.34682 13 4XY 0.00000 0.00000 -0.95033 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88953 0.00000 0.00000 15 4YZ -0.56674 0.00000 0.00000 -0.88953 0.00000 16 2 H 1S -0.00838 -0.41696 0.00000 -1.04203 0.42487 17 2S -0.15575 -0.45541 0.00000 -0.64738 -0.38194 18 3PX 0.00000 0.00000 -0.08405 0.00000 0.00000 19 3PY 0.10104 0.66578 0.00000 1.10930 -0.43659 20 3PZ 0.38697 -0.28785 0.00000 -0.46409 0.25293 21 3 H 1S 0.00419 -0.41696 0.90242 0.52101 0.42487 22 2S 0.07788 -0.45541 0.56065 0.32369 -0.38194 23 3PX 0.38713 -0.57658 0.81096 0.51673 0.37810 24 3PY -0.56949 -0.33289 0.51673 0.21429 0.21829 25 3PZ -0.19348 -0.28785 0.40192 0.23205 0.25293 26 4 H 1S 0.00419 -0.41696 -0.90242 0.52101 0.42487 27 2S 0.07788 -0.45541 -0.56065 0.32369 -0.38194 28 3PX -0.38713 0.57658 0.81096 -0.51673 -0.37810 29 3PY -0.56949 -0.33289 -0.51673 0.21429 0.21829 30 3PZ -0.19348 -0.28785 -0.40192 0.23205 0.25293 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12240 0.39972 3 2PX 0.00000 0.00000 0.45850 4 2PY 0.00000 0.00000 0.00000 0.45850 5 2PZ -0.04427 0.08924 0.00000 0.00000 0.63534 6 3S -0.21138 0.45674 0.00000 0.00000 0.30074 7 3PX 0.00000 0.00000 0.22064 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22064 0.00000 9 3PZ -0.04940 0.10651 0.00000 0.00000 0.51126 10 4XX -0.01305 -0.00618 0.00000 -0.01129 0.00477 11 4YY -0.01305 -0.00618 0.00000 0.01129 0.00477 12 4ZZ -0.00603 -0.02162 0.00000 0.00000 -0.03926 13 4XY 0.00000 0.00000 -0.01303 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02855 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02855 0.00000 16 2 H 1S -0.04863 0.10087 0.00000 0.27046 -0.10451 17 2S 0.00177 -0.00586 0.00000 0.20083 -0.08165 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00718 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00461 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04863 0.10087 -0.23423 -0.13523 -0.10451 22 2S 0.00177 -0.00586 -0.17392 -0.10041 -0.08165 23 3PX -0.00622 0.01200 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00693 -0.00837 0.00772 -0.00431 25 3PZ -0.00461 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04863 0.10087 0.23423 -0.13523 -0.10451 27 2S 0.00177 -0.00586 0.17392 -0.10041 -0.08165 28 3PX 0.00622 -0.01200 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00693 0.00837 0.00772 -0.00431 30 3PZ -0.00461 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58824 7 3PX 0.00000 0.10617 8 3PY 0.00000 0.00000 0.10617 9 3PZ 0.27926 0.00000 0.00000 0.41453 10 4XX -0.00459 0.00000 -0.00543 0.00325 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00325 -0.00001 12 4ZZ -0.03538 0.00000 0.00000 -0.03301 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 0.07493 0.00000 0.13015 -0.07371 -0.00933 17 2S -0.03257 0.00000 0.09664 -0.06520 -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 0.01532 0.00000 0.00317 0.01366 -0.00016 21 3 H 1S 0.07493 -0.11271 -0.06507 -0.07371 0.00066 22 2S -0.03257 -0.08369 -0.04832 -0.06520 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00608 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01366 0.00009 26 4 H 1S 0.07493 0.11271 -0.06507 -0.07371 0.00066 27 2S -0.03257 0.08369 -0.04832 -0.06520 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00608 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01366 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 0.00179 0.00000 0.00000 -0.01684 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 0.00179 0.00666 0.01459 0.00842 22 2S -0.00317 0.00483 0.00494 0.01083 0.00625 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00179 -0.00666 -0.01459 0.00842 27 2S -0.00317 0.00483 -0.00494 -0.01083 0.00625 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21144 17 2S 0.13359 0.09854 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 -0.02787 -0.04410 -0.00641 -0.00395 -0.00246 22 2S -0.04410 -0.03340 -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 -0.02787 -0.04410 0.00641 -0.00395 -0.00246 27 2S -0.04410 -0.03340 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 0.21144 22 2S 0.13359 0.09854 23 3PX 0.00862 0.00372 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 -0.02787 -0.04410 0.00663 -0.00358 -0.00246 27 2S -0.04410 -0.03340 0.00225 -0.00420 -0.00342 28 3PX -0.00663 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21144 27 2S 0.13359 0.09854 28 3PX -0.00862 -0.00372 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 0.39972 3 2PX 0.00000 0.00000 0.45850 4 2PY 0.00000 0.00000 0.00000 0.45850 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63534 6 3S -0.03633 0.35420 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 0.26550 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01375 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02606 0.00000 0.08079 0.01323 17 2S 0.00014 -0.00248 0.00000 0.03603 0.00621 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00409 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00108 21 3 H 1S -0.00165 0.02606 0.06059 0.02020 0.01323 22 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 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 0.00108 26 4 H 1S -0.00165 0.02606 0.06059 0.02020 0.01323 27 2S 0.00014 -0.00248 0.02702 0.00901 0.00621 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 0.00108 6 7 8 9 10 6 3S 0.58824 7 3PX 0.00000 0.10617 8 3PY 0.00000 0.00000 0.10617 9 3PZ 0.00000 0.00000 0.00000 0.41453 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 -0.02372 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 0.03039 0.00000 0.06631 0.01592 -0.00134 17 2S -0.02289 0.00000 0.04784 0.01368 -0.00213 18 3PX 0.00000 0.00146 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03039 0.04973 0.01658 0.01592 0.00025 22 2S -0.02289 0.03588 0.01196 0.01368 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 0.03039 0.04973 0.01658 0.01592 0.00025 27 2S -0.02289 0.03588 0.01196 0.01368 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 0.00182 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 0.21144 17 2S 0.08794 0.09854 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 0.21144 22 2S 0.08794 0.09854 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 0.21144 27 2S 0.08794 0.09854 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 0.79163 3 2PX 0.75604 4 2PY 0.75604 5 2PZ 0.96733 6 3S 0.90974 7 3PX 0.39484 8 3PY 0.39484 9 3PZ 0.77862 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00868 15 4YZ 0.00868 16 2 H 1S 0.51686 17 2S 0.21959 18 3PX 0.00449 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51686 22 2S 0.21959 23 3PX 0.00986 24 3PY 0.00628 25 3PZ 0.00837 26 4 H 1S 0.51686 27 2S 0.21959 28 3PX 0.00986 29 3PY 0.00628 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702904 0.338065 0.338065 0.338065 2 H 0.338065 0.487652 -0.032375 -0.032375 3 H 0.338065 -0.032375 0.487652 -0.032375 4 H 0.338065 -0.032375 -0.032375 0.487652 Mulliken charges: 1 1 N -0.717099 2 H 0.239033 3 H 0.239033 4 H 0.239033 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.391477 2 H 0.130493 3 H 0.130492 4 H 0.130492 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2329 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8459 Tot= 1.8459 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1584 YY= -6.1584 ZZ= -8.7224 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8547 YY= 0.8547 ZZ= -1.7093 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7688 ZZZ= -1.6139 XYY= 0.0000 XXY= -0.7688 XXZ= -0.8492 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8492 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7131 YYYY= -9.7131 ZZZZ= -9.7108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3113 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2377 XXZZ= -3.2729 YYZZ= -3.2729 XXYZ= 0.3113 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189657541239D+01 E-N=-1.556731686200D+02 KE= 5.604660183249D+01 Symmetry A' KE= 5.342605553427D+01 Symmetry A" KE= 2.620546298212D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305615 21.960774 2 (A1)--O -0.844708 1.812665 3 (E)--O -0.450359 1.310273 4 (E)--O -0.450359 1.310273 5 (A1)--O -0.253144 1.629316 6 (A1)--V 0.079905 1.024011 7 (E)--V 0.169294 1.054839 8 (E)--V 0.169294 1.054839 9 (E)--V 0.678511 1.653199 10 (E)--V 0.678511 1.653199 11 (A1)--V 0.714379 2.707853 12 (E)--V 0.875662 2.900708 13 (E)--V 0.875662 2.900708 14 (A1)--V 0.885643 2.592308 15 (A1)--V 1.133664 2.048019 16 (E)--V 1.418817 2.413309 17 (E)--V 1.418817 2.413309 18 (A1)--V 1.830810 2.870200 19 (A2)--V 2.093833 2.922747 20 (E)--V 2.242314 3.247873 21 (E)--V 2.242314 3.247873 22 (E)--V 2.346806 3.393661 23 (E)--V 2.346806 3.393661 24 (A1)--V 2.792561 3.726839 25 (E)--V 2.951147 3.925005 26 (E)--V 2.951147 3.925005 27 (A1)--V 3.199092 5.753621 28 (E)--V 3.429160 5.353204 29 (E)--V 3.429160 5.353204 30 (A1)--V 3.904820 8.820628 Total kinetic energy from orbitals= 5.604660183249D+01 Exact polarizability: 9.822 0.000 9.822 0.000 0.000 6.065 Approx polarizability: 11.917 0.000 11.917 0.000 0.000 7.112 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NH3 optimisation Storage needed: 2904 in NPA, 3721 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99982 -14.16798 2 N 1 S Val( 2S) 1.53279 -0.57722 3 N 1 S Ryd( 3S) 0.00043 1.20845 4 N 1 S Ryd( 4S) 0.00000 3.73005 5 N 1 px Val( 2p) 1.37253 -0.16292 6 N 1 px Ryd( 3p) 0.00158 0.77566 7 N 1 py Val( 2p) 1.37253 -0.16292 8 N 1 py Ryd( 3p) 0.00158 0.77566 9 N 1 pz Val( 2p) 1.83315 -0.21387 10 N 1 pz Ryd( 3p) 0.00521 0.73495 11 N 1 dxy Ryd( 3d) 0.00016 2.41163 12 N 1 dxz Ryd( 3d) 0.00163 2.29428 13 N 1 dyz Ryd( 3d) 0.00163 2.29428 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41163 15 N 1 dz2 Ryd( 3d) 0.00193 2.08001 16 H 2 S Val( 1S) 0.62251 0.13615 17 H 2 S Ryd( 2S) 0.00093 0.57850 18 H 2 px Ryd( 2p) 0.00034 2.32000 19 H 2 py Ryd( 2p) 0.00053 2.93379 20 H 2 pz Ryd( 2p) 0.00066 2.40565 21 H 3 S Val( 1S) 0.62251 0.13615 22 H 3 S Ryd( 2S) 0.00093 0.57850 23 H 3 px Ryd( 2p) 0.00048 2.78034 24 H 3 py Ryd( 2p) 0.00039 2.47345 25 H 3 pz Ryd( 2p) 0.00066 2.40565 26 H 4 S Val( 1S) 0.62251 0.13615 27 H 4 S Ryd( 2S) 0.00093 0.57850 28 H 4 px Ryd( 2p) 0.00048 2.78034 29 H 4 py Ryd( 2p) 0.00039 2.47345 30 H 4 pz Ryd( 2p) 0.00066 2.40565 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12511 1.99982 6.11100 0.01430 8.12511 H 2 0.37504 0.00000 0.62251 0.00246 0.62496 H 3 0.37504 0.00000 0.62251 0.00246 0.62496 H 4 0.37504 0.00000 0.62251 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 9.99429 0.00571 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99982 ( 99.991% of 2) Valence Lewis 7.99447 ( 99.931% of 8) ================== ============================ Total Lewis 9.99429 ( 99.943% of 10) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 10) Rydberg non-Lewis 0.00571 ( 0.057% of 10) ================== ============================ Total non-Lewis 0.00571 ( 0.057% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99909) BD ( 1) N 1 - H 2 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.0000 0.0000 0.8155 0.0277 -0.2908 0.0051 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 -0.7062 -0.0240 -0.4077 -0.0138 -0.2908 0.0051 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.88%)p 3.02( 75.04%)d 0.00( 0.09%) 0.0001 0.4987 0.0059 0.0000 0.7062 0.0240 -0.4077 -0.0138 -0.2908 0.0051 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.35%)p 2.94( 74.56%)d 0.00( 0.10%) 0.0001 0.5033 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8620 -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 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.74%)p 0.37( 27.26%) 0.0038 0.8528 0.0000 0.0017 -0.5222 17. (0.00045) RY*( 2) H 2 s( 26.63%)p 2.76( 73.37%) -0.0017 0.5160 0.0000 0.1501 0.8433 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.73%)p99.99( 99.27%) 20. (0.00112) RY*( 1) H 3 s( 72.74%)p 0.37( 27.26%) 0.0038 0.8528 -0.0015 -0.0009 -0.5222 21. (0.00045) RY*( 2) H 3 s( 26.63%)p 2.76( 73.37%) -0.0017 0.5160 -0.1300 -0.0751 0.8433 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.73%)p99.99( 99.27%) 24. (0.00112) RY*( 1) H 4 s( 72.74%)p 0.37( 27.26%) 0.0038 0.8528 0.0015 -0.0009 -0.5222 25. (0.00045) RY*( 2) H 4 s( 26.63%)p 2.76( 73.37%) -0.0017 0.5160 0.1300 -0.0751 0.8433 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.73%)p99.99( 99.27%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.88%)p 3.02( 75.04%)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( 24.88%)p 3.02( 75.04%)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( 24.88%)p 3.02( 75.04%)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 -0.60427 2. BD ( 1) N 1 - H 3 1.99909 -0.60427 3. BD ( 1) N 1 - H 4 1.99909 -0.60427 4. CR ( 1) N 1 1.99982 -14.16758 5. LP ( 1) N 1 1.99721 -0.31743 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20810 7. RY*( 2) N 1 0.00000 3.73005 8. RY*( 3) N 1 0.00000 0.77339 9. RY*( 4) N 1 0.00000 0.77339 10. RY*( 5) N 1 0.00000 0.73748 11. RY*( 6) N 1 0.00000 2.40959 12. RY*( 7) N 1 0.00000 2.29062 13. RY*( 8) N 1 0.00000 2.29039 14. RY*( 9) N 1 0.00000 2.40982 15. RY*( 10) N 1 0.00000 2.08142 16. RY*( 1) H 2 0.00112 1.11384 17. RY*( 2) H 2 0.00045 1.84791 18. RY*( 3) H 2 0.00034 2.32000 19. RY*( 4) H 2 0.00000 2.94755 20. RY*( 1) H 3 0.00112 1.11384 21. RY*( 2) H 3 0.00045 1.84791 22. RY*( 3) H 3 0.00034 2.32000 23. RY*( 4) H 3 0.00000 2.94755 24. RY*( 1) H 4 0.00112 1.11384 25. RY*( 2) H 4 0.00045 1.84791 26. RY*( 3) H 4 0.00034 2.32000 27. RY*( 4) H 4 0.00000 2.94755 28. BD*( 1) N 1 - H 2 0.00000 0.48654 29. BD*( 1) N 1 - H 3 0.00000 0.48654 30. BD*( 1) N 1 - H 4 0.00000 0.48654 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -44.5417 -44.5417 -43.4110 -0.0014 0.0005 0.0022 Low frequencies --- 1088.0768 1693.6567 1693.6568 Diagonal vibrational polarizability: 0.1279606 0.1279611 3.3142189 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 -- 1088.0768 1693.6567 1693.6568 Red. masses -- 1.1800 1.0645 1.0645 Frc consts -- 0.8231 1.7990 1.7990 IR Inten -- 145.6997 13.5812 13.5813 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 -- 3463.3697 3592.0422 3592.0422 Red. masses -- 1.0272 1.0884 1.0884 Frc consts -- 7.2596 8.2738 8.2738 IR Inten -- 1.0485 0.2615 0.2615 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14152 6.14152 9.48121 X -0.16461 0.98636 0.00000 Y 0.98636 0.16461 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.10298 14.10298 9.13531 Rotational constants (GHZ): 293.85885 293.85885 190.34930 Zero-point vibrational energy 90454.7 (Joules/Mol) 21.61919 (Kcal/Mol) Vibrational temperatures: 1565.50 2436.79 2436.79 4983.01 5168.14 (Kelvin) 5168.14 Zero-point correction= 0.034452 (Hartree/Particle) Thermal correction to Energy= 0.037315 Thermal correction to Enthalpy= 0.038260 Thermal correction to Gibbs Free Energy= 0.016414 Sum of electronic and zero-point Energies= -56.523316 Sum of electronic and thermal Energies= -56.520453 Sum of electronic and thermal Enthalpies= -56.519509 Sum of electronic and thermal Free Energies= -56.541355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.416 6.327 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.462 Vibrational 21.638 0.365 0.076 Q Log10(Q) Ln(Q) Total Bot 0.281935D-07 -7.549852 -17.384176 Total V=0 0.198201D+09 8.297107 19.104795 Vib (Bot) 0.143077D-15 -15.844430 -36.483148 Vib (V=0) 0.100584D+01 0.002529 0.005822 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713564D+02 1.853433 4.267688 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000167349 2 1 0.000000000 0.000125092 -0.000055783 3 1 -0.000108332 -0.000062546 -0.000055783 4 1 0.000108332 -0.000062546 -0.000055783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167349 RMS 0.000083808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136942 RMS 0.000089673 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 0.45005 R2 -0.00257 0.45005 R3 -0.00257 -0.00257 0.45005 A1 0.00870 0.00870 -0.00723 0.05338 A2 0.02140 -0.00143 0.02397 -0.04153 0.14017 A3 -0.00143 0.02140 0.02397 -0.04153 -0.02112 D1 -0.01808 -0.01808 -0.01192 -0.02511 -0.00319 A3 D1 A3 0.14017 D1 -0.00319 0.03078 ITU= 0 Eigenvalues --- 0.04536 0.15058 0.15951 0.45023 0.45440 Eigenvalues --- 0.45458 Angle between quadratic step and forces= 42.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018920 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.72D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92334 0.00014 0.00000 0.00034 0.00034 1.92368 R2 1.92334 0.00014 0.00000 0.00034 0.00034 1.92368 R3 1.92334 0.00014 0.00000 0.00034 0.00034 1.92368 A1 1.84580 0.00000 0.00000 -0.00021 -0.00021 1.84559 A2 1.84580 0.00000 0.00000 -0.00021 -0.00021 1.84559 A3 1.84580 0.00000 0.00000 -0.00021 -0.00021 1.84559 D1 -1.95280 0.00000 0.00000 0.00042 0.00042 -1.95238 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.000352 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-7.092419D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0178 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0178 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0178 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.7566 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7566 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7566 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|H3N1|RI3717|26-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||NH3 optimisation||0,1|N,-0.22621419,0.13060482,0.15203109 92|H,-0.2262141908,1.0676914906,-0.2451661941|H,-1.0377550519,-0.33793 8516,-0.2451661941|H,0.5853266727,-0.3379385146,-0.2451661941||Version =EM64W-G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=1.429e-021|RMSF=8.381 e-005|ZeroPoint=0.0344524|Thermal=0.0373154|Dipole=0.,0.,-0.7262453|Di poleDeriv=-0.3091558,0.,0.,0.,-0.3091571,0.0000009,0.,0.0000014,-0.556 1186,0.1613692,0.,0.,0.,0.0447358,0.0937362,0.,0.1860483,0.1853728,0.0 738937,-0.0505041,-0.0811784,-0.0505039,0.1322107,-0.0468683,-0.161122 9,-0.0930245,0.1853729,0.0738937,0.0505041,0.0811784,0.0505039,0.13221 07,-0.0468683,0.1611229,-0.0930245,0.1853729|Polar=9.822052,0.,9.82204 71,0.,0.0000052,6.0645512|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.6322911 0,0.,0.63229121,0.,-0.00000006,0.22798194,-0.06035170,0.,0.,0.05978189 ,0.,-0.36117587,0.11910650,0.,0.39709995,0.,0.17873060,-0.07599400,0., -0.14178084,0.07578799,-0.28596976,-0.13026061,-0.10314927,0.00028491, 0.00278744,-0.00242453,0.31277044,-0.13026066,-0.13555771,-0.05955324, -0.03439210,-0.01796205,-0.01847489,0.14606300,0.14411141,-0.15478522, -0.08936528,-0.07599399,0.01478745,0.01133715,0.00010301,0.12278581,0. 07089042,0.07578799,-0.28596976,0.13026061,0.10314927,0.00028491,-0.00 278744,0.00242453,-0.02708552,0.01858977,0.01721199,0.31277044,0.13026 066,-0.13555771,-0.05955324,0.03439210,-0.01796205,-0.01847489,-0.0185 8977,0.00940839,0.00713773,-0.14606300,0.14411141,0.15478522,-0.089365 28,-0.07599399,-0.01478745,0.01133715,0.00010301,-0.01721199,0.0071377 3,0.00010301,-0.12278581,0.07089042,0.07578799||0.,0.,-0.00016735,0.,- 0.00012509,0.00005578,0.00010833,0.00006255,0.00005578,-0.00010833,0.0 0006255,0.00005578|||@ IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 11:41:44 2018.