Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4848. 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 11-Mar-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.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. 0. -0.12 H 0. -1.13137 0.28 H -0.9798 0.56569 0.28 H 0.9798 0.56569 0.28 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2 estimate D2E/DX2 ! ! R2 R(1,3) 1.2 estimate D2E/DX2 ! ! R3 R(1,4) 1.2 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.120000 2 1 0 0.000000 -1.131371 0.280000 3 1 0 -0.979796 0.565685 0.280000 4 1 0 0.979796 0.565685 0.280000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.200000 0.000000 3 H 1.200000 1.959592 0.000000 4 H 1.200000 1.959592 1.959592 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 0.120000 2 1 0 0.000000 1.131371 -0.280000 3 1 0 -0.979796 -0.565685 -0.280000 4 1 0 0.979796 -0.565685 -0.280000 --------------------------------------------------------------------- Rotational constants (GHZ): 216.6333553 216.6333553 130.5872772 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 10.0707356467 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (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) = -56.4989159513 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0198 ********************************************************************** 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 -- -14.34998 -0.77674 -0.40878 -0.40878 -0.24123 Alpha virt. eigenvalues -- 0.02232 0.10892 0.10892 0.69454 0.72144 Alpha virt. eigenvalues -- 0.72144 0.74710 0.80217 0.80217 1.06458 Alpha virt. eigenvalues -- 1.46398 1.46398 1.76592 1.94062 1.94062 Alpha virt. eigenvalues -- 2.00647 2.22792 2.22792 2.46888 2.62198 Alpha virt. eigenvalues -- 2.62198 2.84759 3.22920 3.22920 3.78777 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.34998 -0.77674 -0.40878 -0.40878 -0.24123 1 1 N 1S 0.99292 -0.20300 0.00000 0.00000 -0.07233 2 2S 0.03386 0.43525 0.00000 0.00000 0.15345 3 2PX 0.00000 0.00000 0.00000 0.45349 0.00000 4 2PY 0.00000 0.00000 0.45349 0.00000 0.00000 5 2PZ -0.00130 -0.08462 0.00000 0.00000 0.55418 6 3S 0.00321 0.46742 0.00000 0.00000 0.34673 7 3PX 0.00000 0.00000 0.00000 0.24454 0.00000 8 3PY 0.00000 0.00000 0.24454 0.00000 0.00000 9 3PZ 0.00047 -0.04721 0.00000 0.00000 0.44702 10 4XX -0.00791 -0.00313 -0.01080 0.00000 0.00044 11 4YY -0.00791 -0.00313 0.01080 0.00000 0.00044 12 4ZZ -0.00786 -0.01269 0.00000 0.00000 -0.03203 13 4XY 0.00000 0.00000 0.00000 -0.01248 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02372 0.00000 15 4YZ 0.00000 0.00000 -0.02372 0.00000 0.00000 16 2 H 1S 0.00024 0.11554 0.26980 0.00000 -0.07610 17 2S -0.00025 0.02988 0.24552 0.00000 -0.10896 18 3PX 0.00000 0.00000 0.00000 0.00925 0.00000 19 3PY -0.00007 -0.01449 -0.01227 0.00000 0.00391 20 3PZ 0.00001 0.00425 0.00612 0.00000 0.01337 21 3 H 1S 0.00024 0.11554 -0.13490 -0.23365 -0.07610 22 2S -0.00025 0.02988 -0.12276 -0.21263 -0.10896 23 3PX 0.00006 0.01255 -0.00932 -0.00689 -0.00339 24 3PY 0.00003 0.00724 0.00387 -0.00932 -0.00196 25 3PZ 0.00001 0.00425 -0.00306 -0.00530 0.01337 26 4 H 1S 0.00024 0.11554 -0.13490 0.23365 -0.07610 27 2S -0.00025 0.02988 -0.12276 0.21263 -0.10896 28 3PX -0.00006 -0.01255 0.00932 -0.00689 0.00339 29 3PY 0.00003 0.00724 0.00387 0.00932 -0.00196 30 3PZ 0.00001 0.00425 -0.00306 0.00530 0.01337 6 7 8 9 10 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.02232 0.10892 0.10892 0.69454 0.72144 1 1 N 1S -0.12557 0.00000 0.00000 -0.01327 0.00000 2 2S 0.20696 0.00000 0.00000 0.15713 0.00000 3 2PX 0.00000 0.46419 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.46419 0.00000 0.17936 5 2PZ -0.24691 0.00000 0.00000 -0.83860 0.00000 6 3S 1.27622 0.00000 0.00000 -0.59631 0.00000 7 3PX 0.00000 0.83159 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.83159 0.00000 -0.50323 9 3PZ -0.39883 0.00000 0.00000 0.89140 0.00000 10 4XX -0.03485 0.00000 -0.01130 -0.06154 -0.15839 11 4YY -0.03485 0.00000 0.01130 -0.06154 0.15839 12 4ZZ -0.01933 0.00000 0.00000 0.05418 0.00000 13 4XY 0.00000 0.01305 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.00796 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00796 0.00000 -0.10172 16 2 H 1S -0.11575 0.00000 0.15275 -0.38963 0.90397 17 2S -0.72876 0.00000 1.18653 0.51272 -0.71247 18 3PX 0.00000 0.01094 0.00000 0.00000 0.00000 19 3PY -0.00939 0.00000 0.00992 -0.05174 -0.02883 20 3PZ -0.00079 0.00000 -0.00793 0.01203 -0.01400 21 3 H 1S -0.11575 0.13229 -0.07638 -0.38963 -0.45199 22 2S -0.72876 1.02757 -0.59327 0.51272 0.35623 23 3PX 0.00813 -0.00470 0.00903 0.04481 0.02061 24 3PY 0.00470 -0.00903 -0.00573 0.02587 -0.06453 25 3PZ -0.00079 -0.00687 0.00397 0.01203 0.00700 26 4 H 1S -0.11575 -0.13229 -0.07638 -0.38963 -0.45199 27 2S -0.72876 -1.02757 -0.59327 0.51272 0.35623 28 3PX -0.00813 -0.00470 -0.00903 -0.04481 -0.02061 29 3PY 0.00470 0.00903 -0.00573 0.02587 -0.06453 30 3PZ -0.00079 0.00687 0.00397 0.01203 0.00700 11 12 13 14 15 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 0.72144 0.74710 0.80217 0.80217 1.06458 1 1 N 1S 0.00000 0.04307 0.00000 0.00000 -0.06184 2 2S 0.00000 -0.49806 0.00000 0.00000 -1.49705 3 2PX -0.17936 0.00000 0.00000 -0.96151 0.00000 4 2PY 0.00000 0.00000 -0.96151 0.00000 0.00000 5 2PZ 0.00000 -0.50966 0.00000 0.00000 0.16662 6 3S 0.00000 0.86278 0.00000 0.00000 3.31031 7 3PX 0.50323 0.00000 0.00000 1.59948 0.00000 8 3PY 0.00000 0.00000 1.59948 0.00000 0.00000 9 3PZ 0.00000 0.60619 0.00000 0.00000 -0.54970 10 4XX 0.00000 0.00099 -0.03626 0.00000 -0.37534 11 4YY 0.00000 0.00099 0.03626 0.00000 -0.37534 12 4ZZ 0.00000 -0.15906 0.00000 0.00000 -0.11365 13 4XY 0.18290 0.00000 0.00000 -0.04187 0.00000 14 4XZ 0.10172 0.00000 0.00000 -0.03368 0.00000 15 4YZ 0.00000 0.00000 -0.03368 0.00000 0.00000 16 2 H 1S 0.00000 0.54469 0.30054 0.00000 -0.25196 17 2S 0.00000 -0.48043 -1.22235 0.00000 -0.57991 18 3PX 0.07643 0.00000 0.00000 0.02216 0.00000 19 3PY 0.00000 0.03141 0.10324 0.00000 0.01048 20 3PZ 0.00000 0.02693 -0.03088 0.00000 -0.07151 21 3 H 1S 0.78286 0.54469 -0.15027 -0.26028 -0.25196 22 2S -0.61701 -0.48043 0.61118 1.05859 -0.57991 23 3PX 0.04073 -0.02720 0.03511 0.08297 -0.00908 24 3PY -0.02061 -0.01570 0.04243 0.03511 -0.00524 25 3PZ -0.01212 0.02693 0.01544 0.02674 -0.07151 26 4 H 1S -0.78286 0.54469 -0.15027 0.26028 -0.25196 27 2S 0.61701 -0.48043 0.61118 -1.05859 -0.57991 28 3PX 0.04073 0.02720 -0.03511 0.08297 0.00908 29 3PY 0.02061 -0.01570 0.04243 -0.03511 -0.00524 30 3PZ 0.01212 0.02693 0.01544 -0.02674 -0.07151 16 17 18 19 20 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 1.46398 1.46398 1.76592 1.94062 1.94062 1 1 N 1S 0.00000 0.00000 -0.01317 0.00000 0.00000 2 2S 0.00000 0.00000 -0.48606 0.00000 0.00000 3 2PX 0.00000 -0.03281 0.00000 0.00000 0.29187 4 2PY -0.03281 0.00000 0.00000 0.29187 0.00000 5 2PZ 0.00000 0.00000 0.11511 0.00000 0.00000 6 3S 0.00000 0.00000 0.89622 0.00000 0.00000 7 3PX 0.00000 0.16546 0.00000 0.00000 -0.43649 8 3PY 0.16546 0.00000 0.00000 -0.43649 0.00000 9 3PZ 0.00000 0.00000 -0.40233 0.00000 0.00000 10 4XX -0.36922 0.00000 0.31800 0.44837 0.00000 11 4YY 0.36922 0.00000 0.31800 -0.44837 0.00000 12 4ZZ 0.00000 0.00000 -0.84869 0.00000 0.00000 13 4XY 0.00000 -0.42634 0.00000 0.00000 0.51774 14 4XZ 0.00000 0.58581 0.00000 0.00000 0.38862 15 4YZ 0.58581 0.00000 0.00000 0.38862 0.00000 16 2 H 1S -0.07568 0.00000 -0.29069 0.51445 0.00000 17 2S -0.02410 0.00000 -0.06911 -0.19147 0.00000 18 3PX 0.00000 -0.25571 0.00000 0.00000 0.19252 19 3PY 0.09764 0.00000 -0.04927 0.42443 0.00000 20 3PZ 0.31011 0.00000 0.24660 0.06002 0.00000 21 3 H 1S 0.03784 0.06554 -0.29069 -0.25722 -0.44553 22 2S 0.01205 0.02087 -0.06911 0.09574 0.16582 23 3PX 0.15301 0.00931 0.04267 0.10042 0.36645 24 3PY -0.16737 0.15301 0.02463 0.25050 0.10042 25 3PZ -0.15505 -0.26856 0.24660 -0.03001 -0.05198 26 4 H 1S 0.03784 -0.06554 -0.29069 -0.25722 0.44553 27 2S 0.01205 -0.02087 -0.06911 0.09574 -0.16582 28 3PX -0.15301 0.00931 -0.04267 -0.10042 0.36645 29 3PY -0.16737 -0.15301 0.02463 0.25050 -0.10042 30 3PZ -0.15505 0.26856 0.24660 -0.03001 0.05198 21 22 23 24 25 (A2)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.00647 2.22792 2.22792 2.46888 2.62198 1 1 N 1S 0.00000 0.00000 0.00000 -0.01854 0.00000 2 2S 0.00000 0.00000 0.00000 -0.11182 0.00000 3 2PX 0.00000 0.00000 -0.00304 0.00000 0.00000 4 2PY 0.00000 0.00304 0.00000 0.00000 0.06017 5 2PZ 0.00000 0.00000 0.00000 0.04576 0.00000 6 3S 0.00000 0.00000 0.00000 0.43500 0.00000 7 3PX 0.00000 0.00000 0.39505 0.00000 0.00000 8 3PY 0.00000 -0.39505 0.00000 0.00000 -0.35738 9 3PZ 0.00000 0.00000 0.00000 -0.45670 0.00000 10 4XX 0.00000 -0.09254 0.00000 -0.24001 -0.46936 11 4YY 0.00000 0.09254 0.00000 -0.24001 0.46936 12 4ZZ 0.00000 0.00000 0.00000 0.48686 0.00000 13 4XY 0.00000 0.00000 0.10685 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.39187 0.00000 0.00000 15 4YZ 0.00000 -0.39187 0.00000 0.00000 0.48816 16 2 H 1S 0.00000 -0.03436 0.00000 -0.03303 0.03233 17 2S 0.00000 0.23682 0.00000 -0.13217 0.15232 18 3PX 0.57866 0.00000 -0.42732 0.00000 0.00000 19 3PY 0.00000 0.08644 0.00000 0.29722 -0.14730 20 3PZ 0.00000 0.66992 0.00000 0.50941 -0.32321 21 3 H 1S 0.00000 0.01718 -0.02976 -0.03303 -0.01616 22 2S 0.00000 -0.11841 0.20509 -0.13217 -0.07616 23 3PX -0.28933 -0.14760 -0.17166 -0.25740 -0.36534 24 3PY 0.50114 0.34210 0.14760 -0.14861 0.48549 25 3PZ 0.00000 -0.33496 0.58017 0.50941 0.16161 26 4 H 1S 0.00000 0.01718 0.02976 -0.03303 -0.01616 27 2S 0.00000 -0.11841 -0.20509 -0.13217 -0.07616 28 3PX -0.28933 0.14760 -0.17166 0.25740 0.36534 29 3PY -0.50114 0.34210 -0.14760 -0.14861 0.48549 30 3PZ 0.00000 -0.33496 -0.58017 0.50941 0.16161 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.62198 2.84759 3.22920 3.22920 3.78777 1 1 N 1S 0.00000 -0.21060 0.00000 0.00000 -0.40163 2 2S 0.00000 0.15219 0.00000 0.00000 1.30737 3 2PX 0.06017 0.00000 0.30002 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.30002 0.00000 5 2PZ 0.00000 -0.14576 0.00000 0.00000 0.15012 6 3S 0.00000 2.05036 0.00000 0.00000 2.02190 7 3PX -0.35738 0.00000 0.89127 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.89127 0.00000 9 3PZ 0.00000 -0.37722 0.00000 0.00000 -0.09389 10 4XX 0.00000 -0.08971 0.00000 -0.74611 -1.56316 11 4YY 0.00000 -0.08971 0.00000 0.74611 -1.56316 12 4ZZ 0.00000 -0.88625 0.00000 0.00000 -1.28091 13 4XY -0.54198 0.00000 -0.86153 0.00000 0.00000 14 4XZ 0.48816 0.00000 -0.63514 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.63514 0.00000 16 2 H 1S 0.00000 -0.22751 0.00000 -0.53423 0.17578 17 2S 0.00000 -0.44919 0.00000 -0.55129 -0.23803 18 3PX 0.69642 0.00000 -0.04462 0.00000 0.00000 19 3PY 0.00000 0.59848 0.00000 0.94766 -0.32364 20 3PZ 0.00000 -0.23463 0.00000 -0.33917 0.14935 21 3 H 1S -0.02800 -0.22751 0.46266 0.26712 0.17578 22 2S -0.13191 -0.44919 0.47743 0.27565 -0.23803 23 3PX 0.06363 -0.51830 0.69959 0.42967 0.28028 24 3PY -0.36534 -0.29924 0.42967 0.20345 0.16182 25 3PZ 0.27991 -0.23463 0.29373 0.16959 0.14935 26 4 H 1S 0.02800 -0.22751 -0.46266 0.26712 0.17578 27 2S 0.13191 -0.44919 -0.47743 0.27565 -0.23803 28 3PX 0.06363 0.51830 0.69959 -0.42967 -0.28028 29 3PY 0.36534 -0.29924 -0.42967 0.20345 0.16182 30 3PZ -0.27991 -0.23463 -0.29373 0.16959 0.14935 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06466 2 2S -0.13166 0.42827 3 2PX 0.00000 0.00000 0.41130 4 2PY 0.00000 0.00000 0.00000 0.41130 5 2PZ -0.04839 0.09632 0.00000 0.00000 0.62856 6 3S -0.23356 0.51352 0.00000 0.00000 0.30519 7 3PX 0.00000 0.00000 0.22179 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22179 0.00000 9 3PZ -0.04457 0.09612 0.00000 0.00000 0.50345 10 4XX -0.01450 -0.00313 0.00000 -0.00980 0.00104 11 4YY -0.01450 -0.00313 0.00000 0.00980 0.00104 12 4ZZ -0.00582 -0.02141 0.00000 0.00000 -0.03334 13 4XY 0.00000 0.00000 -0.01131 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.02151 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.02151 0.00000 16 2 H 1S -0.03542 0.07724 0.00000 0.24470 -0.10390 17 2S 0.00313 -0.00744 0.00000 0.22268 -0.12582 18 3PX 0.00000 0.00000 0.00839 0.00000 0.00000 19 3PY 0.00518 -0.01142 0.00000 -0.01113 0.00679 20 3PZ -0.00364 0.00780 0.00000 0.00555 0.01410 21 3 H 1S -0.03542 0.07724 -0.21191 -0.12235 -0.10390 22 2S 0.00313 -0.00744 -0.19285 -0.11134 -0.12582 23 3PX -0.00449 0.00989 -0.00625 -0.00845 -0.00588 24 3PY -0.00259 0.00571 -0.00845 0.00351 -0.00339 25 3PZ -0.00364 0.00780 -0.00481 -0.00278 0.01410 26 4 H 1S -0.03542 0.07724 0.21191 -0.12235 -0.10390 27 2S 0.00313 -0.00744 0.19285 -0.11134 -0.12582 28 3PX 0.00449 -0.00989 -0.00625 0.00845 0.00588 29 3PY -0.00259 0.00571 0.00845 0.00351 -0.00339 30 3PZ -0.00364 0.00780 0.00481 -0.00278 0.01410 6 7 8 9 10 6 3S 0.67743 7 3PX 0.00000 0.11960 8 3PY 0.00000 0.00000 0.11960 9 3PZ 0.26586 0.00000 0.00000 0.40412 10 4XX -0.00267 0.00000 -0.00528 0.00069 0.00038 11 4YY -0.00267 0.00000 0.00528 0.00069 -0.00009 12 4ZZ -0.03412 0.00000 0.00000 -0.02745 0.00018 13 4XY 0.00000 -0.00610 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.01160 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 -0.01160 0.00000 0.00051 16 2 H 1S 0.05524 0.00000 0.13195 -0.07895 -0.00662 17 2S -0.04763 0.00000 0.12008 -0.10023 -0.00559 18 3PX 0.00000 0.00452 0.00000 0.00000 0.00000 19 3PY -0.01083 0.00000 -0.00600 0.00487 0.00036 20 3PZ 0.01324 0.00000 0.00299 0.01155 -0.00015 21 3 H 1S 0.05524 -0.11427 -0.06598 -0.07895 0.00212 22 2S -0.04763 -0.10399 -0.06004 -0.10023 0.00237 23 3PX 0.00938 -0.00337 -0.00456 -0.00421 0.00012 24 3PY 0.00542 -0.00456 0.00189 -0.00243 -0.00013 25 3PZ 0.01324 -0.00259 -0.00150 0.01155 0.00005 26 4 H 1S 0.05524 0.11427 -0.06598 -0.07895 0.00212 27 2S -0.04763 0.10399 -0.06004 -0.10023 0.00237 28 3PX -0.00938 -0.00337 0.00456 0.00421 -0.00012 29 3PY 0.00542 0.00456 0.00189 -0.00243 -0.00013 30 3PZ 0.01324 0.00259 -0.00150 0.01155 0.00005 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00018 0.00250 13 4XY 0.00000 0.00000 0.00031 14 4XZ 0.00000 0.00000 0.00059 0.00113 15 4YZ -0.00051 0.00000 0.00000 0.00000 0.00113 16 2 H 1S 0.00503 0.00194 0.00000 0.00000 -0.01280 17 2S 0.00503 0.00623 0.00000 0.00000 -0.01165 18 3PX 0.00000 0.00000 -0.00023 -0.00044 0.00000 19 3PY -0.00017 0.00012 0.00000 0.00000 0.00058 20 3PZ 0.00012 -0.00096 0.00000 0.00000 -0.00029 21 3 H 1S -0.00371 0.00194 0.00583 0.01108 0.00640 22 2S -0.00293 0.00623 0.00531 0.01009 0.00582 23 3PX -0.00028 -0.00010 0.00017 0.00033 0.00044 24 3PY 0.00004 -0.00006 0.00023 0.00044 -0.00018 25 3PZ -0.00008 -0.00096 0.00013 0.00025 0.00015 26 4 H 1S -0.00371 0.00194 -0.00583 -0.01108 0.00640 27 2S -0.00293 0.00623 -0.00531 -0.01009 0.00582 28 3PX 0.00028 0.00010 0.00017 0.00033 -0.00044 29 3PY 0.00004 -0.00006 -0.00023 -0.00044 -0.00018 30 3PZ -0.00008 -0.00096 -0.00013 -0.00025 0.00015 16 17 18 19 20 16 2 H 1S 0.18386 17 2S 0.15597 0.14609 18 3PX 0.00000 0.00000 0.00017 19 3PY -0.01056 -0.00774 0.00000 0.00075 20 3PZ 0.00225 0.00035 0.00000 -0.00017 0.00047 21 3 H 1S -0.03451 -0.04275 -0.00432 -0.00063 -0.00270 22 2S -0.04275 -0.03475 -0.00393 0.00129 -0.00416 23 3PX -0.00161 -0.00309 -0.00013 -0.00016 -0.00010 24 3PY 0.00406 0.00276 -0.00017 -0.00032 0.00006 25 3PZ -0.00270 -0.00416 -0.00010 0.00006 0.00036 26 4 H 1S -0.03451 -0.04275 0.00432 -0.00063 -0.00270 27 2S -0.04275 -0.03475 0.00393 0.00129 -0.00416 28 3PX 0.00161 0.00309 -0.00013 0.00016 0.00010 29 3PY 0.00406 0.00276 0.00017 -0.00032 0.00006 30 3PZ -0.00270 -0.00416 0.00010 0.00006 0.00036 21 22 23 24 25 21 3 H 1S 0.18386 22 2S 0.15597 0.14609 23 3PX 0.00915 0.00671 0.00061 24 3PY 0.00528 0.00387 0.00025 0.00032 25 3PZ 0.00225 0.00035 0.00015 0.00008 0.00047 26 4 H 1S -0.03451 -0.04275 0.00271 -0.00343 -0.00270 27 2S -0.04275 -0.03475 0.00085 -0.00405 -0.00416 28 3PX -0.00271 -0.00085 -0.00042 0.00001 0.00000 29 3PY -0.00343 -0.00405 -0.00001 -0.00003 -0.00011 30 3PZ -0.00270 -0.00416 0.00000 -0.00011 0.00036 26 27 28 29 30 26 4 H 1S 0.18386 27 2S 0.15597 0.14609 28 3PX -0.00915 -0.00671 0.00061 29 3PY 0.00528 0.00387 -0.00025 0.00032 30 3PZ 0.00225 0.00035 -0.00015 0.00008 0.00047 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06466 2 2S -0.02926 0.42827 3 2PX 0.00000 0.00000 0.41130 4 2PY 0.00000 0.00000 0.00000 0.41130 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.62856 6 3S -0.04014 0.39824 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.11518 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.11518 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.26144 10 4XX -0.00073 -0.00199 0.00000 0.00000 0.00000 11 4YY -0.00073 -0.00199 0.00000 0.00000 0.00000 12 4ZZ -0.00029 -0.01361 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 -0.00052 0.01192 0.00000 0.04991 0.00749 17 2S 0.00020 -0.00260 0.00000 0.03967 0.00792 18 3PX 0.00000 0.00000 0.00062 0.00000 0.00000 19 3PY -0.00008 0.00219 0.00000 0.00274 0.00077 20 3PZ -0.00002 0.00053 0.00000 0.00063 0.00048 21 3 H 1S -0.00052 0.01192 0.03743 0.01248 0.00749 22 2S 0.00020 -0.00260 0.02975 0.00992 0.00792 23 3PX -0.00006 0.00164 0.00104 0.00117 0.00058 24 3PY -0.00002 0.00055 0.00117 -0.00002 0.00019 25 3PZ -0.00002 0.00053 0.00047 0.00016 0.00048 26 4 H 1S -0.00052 0.01192 0.03743 0.01248 0.00749 27 2S 0.00020 -0.00260 0.02975 0.00992 0.00792 28 3PX -0.00006 0.00164 0.00104 0.00117 0.00058 29 3PY -0.00002 0.00055 0.00117 -0.00002 0.00019 30 3PZ -0.00002 0.00053 0.00047 0.00016 0.00048 6 7 8 9 10 6 3S 0.67743 7 3PX 0.00000 0.11960 8 3PY 0.00000 0.00000 0.11960 9 3PZ 0.00000 0.00000 0.00000 0.40412 10 4XX -0.00179 0.00000 0.00000 0.00000 0.00038 11 4YY -0.00179 0.00000 0.00000 0.00000 -0.00003 12 4ZZ -0.02287 0.00000 0.00000 0.00000 0.00006 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 0.01770 0.00000 0.06406 0.01355 -0.00056 17 2S -0.02932 0.00000 0.06289 0.01856 -0.00174 18 3PX 0.00000 0.00084 0.00000 0.00000 0.00000 19 3PY 0.00199 0.00000 0.00070 0.00052 -0.00003 20 3PZ 0.00086 0.00000 0.00032 0.00172 0.00000 21 3 H 1S 0.01770 0.04805 0.01602 0.01355 0.00058 22 2S -0.02932 0.04717 0.01572 0.01856 0.00088 23 3PX 0.00149 0.00014 0.00060 0.00039 0.00002 24 3PY 0.00050 0.00060 0.00021 0.00013 -0.00003 25 3PZ 0.00086 0.00024 0.00008 0.00172 0.00001 26 4 H 1S 0.01770 0.04805 0.01602 0.01355 0.00058 27 2S -0.02932 0.04717 0.01572 0.01856 0.00088 28 3PX 0.00149 0.00014 0.00060 0.00039 0.00002 29 3PY 0.00050 0.00060 0.00021 0.00013 -0.00003 30 3PZ 0.00086 0.00024 0.00008 0.00172 0.00001 11 12 13 14 15 11 4YY 0.00038 12 4ZZ 0.00006 0.00250 13 4XY 0.00000 0.00000 0.00031 14 4XZ 0.00000 0.00000 0.00000 0.00113 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00113 16 2 H 1S 0.00171 0.00023 0.00000 0.00000 0.00199 17 2S 0.00195 0.00200 0.00000 0.00000 0.00055 18 3PX 0.00000 0.00000 -0.00005 0.00003 0.00000 19 3PY 0.00006 -0.00002 0.00000 0.00000 0.00013 20 3PZ 0.00002 0.00003 0.00000 0.00000 -0.00003 21 3 H 1S -0.00055 0.00023 0.00111 0.00149 0.00050 22 2S -0.00097 0.00200 0.00031 0.00041 0.00014 23 3PX -0.00005 -0.00001 0.00004 0.00005 0.00006 24 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 25 3PZ -0.00001 0.00003 0.00002 -0.00002 -0.00001 26 4 H 1S -0.00055 0.00023 0.00111 0.00149 0.00050 27 2S -0.00097 0.00200 0.00031 0.00041 0.00014 28 3PX -0.00005 -0.00001 0.00004 0.00005 0.00006 29 3PY 0.00000 0.00000 0.00000 0.00006 0.00000 30 3PZ -0.00001 0.00003 0.00002 -0.00002 -0.00001 16 17 18 19 20 16 2 H 1S 0.18386 17 2S 0.10267 0.14609 18 3PX 0.00000 0.00000 0.00017 19 3PY 0.00000 0.00000 0.00000 0.00075 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 21 3 H 1S -0.00029 -0.00466 0.00002 0.00000 0.00000 22 2S -0.00466 -0.01150 0.00015 -0.00009 0.00000 23 3PX -0.00001 -0.00012 0.00000 0.00000 0.00000 24 3PY 0.00003 0.00019 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00029 -0.00466 0.00002 0.00000 0.00000 27 2S -0.00466 -0.01150 0.00015 -0.00009 0.00000 28 3PX -0.00001 -0.00012 0.00000 0.00000 0.00000 29 3PY 0.00003 0.00019 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 0.18386 22 2S 0.10267 0.14609 23 3PX 0.00000 0.00000 0.00061 24 3PY 0.00000 0.00000 0.00000 0.00032 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 26 4 H 1S -0.00029 -0.00466 0.00002 0.00000 0.00000 27 2S -0.00466 -0.01150 0.00007 0.00000 0.00000 28 3PX 0.00002 0.00007 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 0.18386 27 2S 0.10267 0.14609 28 3PX 0.00000 0.00000 0.00061 29 3PY 0.00000 0.00000 0.00000 0.00032 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 Gross orbital populations: 1 1 1 N 1S 1.99224 2 2S 0.81574 3 2PX 0.66683 4 2PY 0.66683 5 2PZ 0.93998 6 3S 0.98276 7 3PX 0.42800 8 3PY 0.42800 9 3PZ 0.76860 10 4XX -0.00351 11 4YY -0.00351 12 4ZZ -0.02745 13 4XY 0.00321 14 4XZ 0.00514 15 4YZ 0.00514 16 2 H 1S 0.44416 17 2S 0.31665 18 3PX 0.00197 19 3PY 0.00955 20 3PZ 0.00500 21 3 H 1S 0.44416 22 2S 0.31665 23 3PX 0.00766 24 3PY 0.00386 25 3PZ 0.00500 26 4 H 1S 0.44416 27 2S 0.31665 28 3PX 0.00766 29 3PY 0.00386 30 3PZ 0.00500 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.820508 0.282495 0.282495 0.282495 2 H 0.282495 0.536694 -0.020927 -0.020927 3 H 0.282495 -0.020927 0.536694 -0.020927 4 H 0.282495 -0.020927 -0.020927 0.536694 Mulliken charges: 1 1 N -0.667994 2 H 0.222665 3 H 0.222665 4 H 0.222665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 30.7941 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5873 Tot= 1.5873 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0231 YY= -6.0231 ZZ= -9.3148 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0972 YY= 1.0972 ZZ= -2.1945 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.4359 ZZZ= -1.0005 XYY= 0.0000 XXY= -1.4359 XXZ= -0.8395 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8395 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.4224 YYYY= -12.4224 ZZZZ= -10.6684 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5141 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.1408 XXZZ= -4.0882 YYZZ= -4.0882 XXYZ= 0.5141 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.007073564669D+01 E-N=-1.516055470393D+02 KE= 5.540160544897D+01 Symmetry A' KE= 5.308315017326D+01 Symmetry A" KE= 2.318455275710D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.349977 21.970685 2 (A1)--O -0.776740 1.808906 3 (E)--O -0.408785 1.159228 4 (E)--O -0.408785 1.159228 5 (A1)--O -0.241228 1.602757 6 (A1)--V 0.022319 1.186773 7 (E)--V 0.108915 1.228645 8 (E)--V 0.108915 1.228645 9 (A1)--V 0.694543 2.618108 10 (E)--V 0.721438 1.705644 11 (E)--V 0.721438 1.705644 12 (A1)--V 0.747098 2.247306 13 (E)--V 0.802172 2.812363 14 (E)--V 0.802172 2.812363 15 (A1)--V 1.064578 2.012027 16 (E)--V 1.463983 2.406136 17 (E)--V 1.463983 2.406136 18 (A1)--V 1.765925 2.809308 19 (E)--V 1.940623 3.088415 20 (E)--V 1.940623 3.088415 21 (A2)--V 2.006468 2.783332 22 (E)--V 2.227924 3.050183 23 (E)--V 2.227924 3.050183 24 (A1)--V 2.468882 3.312365 25 (E)--V 2.621979 3.552764 26 (E)--V 2.621979 3.552764 27 (A1)--V 2.847591 4.682490 28 (E)--V 3.229195 4.505953 29 (E)--V 3.229195 4.505953 30 (A1)--V 3.787773 8.825676 Total kinetic energy from orbitals= 5.540160544897D+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) 1.99986 -14.25051 2 N 1 S Val( 2S) 1.65333 -0.64587 3 N 1 S Ryd( 3S) 0.00059 1.11005 4 N 1 S Ryd( 4S) 0.00000 3.61811 5 N 1 px Val( 2p) 1.34628 -0.19536 6 N 1 px Ryd( 3p) 0.00039 0.81479 7 N 1 py Val( 2p) 1.34628 -0.19536 8 N 1 py Ryd( 3p) 0.00039 0.81479 9 N 1 pz Val( 2p) 1.79184 -0.21236 10 N 1 pz Ryd( 3p) 0.00119 0.72986 11 N 1 dxy Ryd( 3d) 0.00031 2.24305 12 N 1 dxz Ryd( 3d) 0.00124 2.05375 13 N 1 dyz Ryd( 3d) 0.00124 2.05375 14 N 1 dx2y2 Ryd( 3d) 0.00031 2.24305 15 N 1 dz2 Ryd( 3d) 0.00125 1.99107 16 H 2 S Val( 1S) 0.61618 -0.00651 17 H 2 S Ryd( 2S) 0.00097 0.66418 18 H 2 px Ryd( 2p) 0.00015 2.19615 19 H 2 py Ryd( 2p) 0.00070 2.67695 20 H 2 pz Ryd( 2p) 0.00050 2.22900 21 H 3 S Val( 1S) 0.61618 -0.00651 22 H 3 S Ryd( 2S) 0.00097 0.66418 23 H 3 px Ryd( 2p) 0.00056 2.55675 24 H 3 py Ryd( 2p) 0.00029 2.31635 25 H 3 pz Ryd( 2p) 0.00050 2.22900 26 H 4 S Val( 1S) 0.61618 -0.00651 27 H 4 S Ryd( 2S) 0.00097 0.66418 28 H 4 px Ryd( 2p) 0.00056 2.55675 29 H 4 py Ryd( 2p) 0.00029 2.31635 30 H 4 pz Ryd( 2p) 0.00050 2.22900 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.14451 1.99986 6.13773 0.00691 8.14451 H 2 0.38150 0.00000 0.61618 0.00232 0.61850 H 3 0.38150 0.00000 0.61618 0.00232 0.61850 H 4 0.38150 0.00000 0.61618 0.00232 0.61850 ======================================================================= * Total * 0.00000 1.99986 7.98626 0.01388 10.00000 Natural Population -------------------------------------------------------- Core 1.99986 ( 99.9932% of 2) Valence 7.98626 ( 99.8283% of 8) Natural Minimal Basis 9.98612 ( 99.8612% of 10) Natural Rydberg Basis 0.01388 ( 0.1388% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.65)2p( 4.48) 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 9.99087 0.00913 1 3 0 1 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99986 ( 99.993% of 2) Valence Lewis 7.99101 ( 99.888% of 8) ================== ============================ Total Lewis 9.99087 ( 99.909% of 10) ----------------------------------------------------- Valence non-Lewis 0.00428 ( 0.043% of 10) Rydberg non-Lewis 0.00485 ( 0.049% of 10) ================== ============================ Total non-Lewis 0.00913 ( 0.091% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99825) BD ( 1) N 1 - H 2 ( 69.18%) 0.8317* N 1 s( 20.97%)p 3.76( 78.95%)d 0.00( 0.08%) 0.0000 0.4579 -0.0078 0.0000 0.0000 0.0000 0.8159 0.0139 -0.3514 0.0090 0.0000 0.0000 -0.0247 -0.0125 0.0003 ( 30.82%) 0.5552* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0012 0.0000 -0.0334 0.0051 2. (1.99825) BD ( 1) N 1 - H 3 ( 69.18%) 0.8317* N 1 s( 20.97%)p 3.76( 78.95%)d 0.00( 0.08%) 0.0000 0.4579 -0.0078 0.0000 -0.7066 -0.0121 -0.4080 -0.0070 -0.3514 0.0090 0.0108 0.0214 0.0124 0.0062 0.0003 ( 30.82%) 0.5552* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0012 0.0289 0.0167 0.0051 3. (1.99825) BD ( 1) N 1 - H 4 ( 69.18%) 0.8317* N 1 s( 20.97%)p 3.76( 78.95%)d 0.00( 0.08%) 0.0000 0.4579 -0.0078 0.0000 0.7066 0.0121 -0.4080 -0.0070 -0.3514 0.0090 -0.0108 -0.0214 0.0124 0.0062 0.0003 ( 30.82%) 0.5552* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0012 -0.0289 0.0167 0.0051 4. (1.99986) 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. (1.99625) LP ( 1) N 1 s( 37.09%)p 1.69( 62.85%)d 0.00( 0.06%) 0.0002 0.6089 0.0128 0.0000 0.0000 0.0000 0.0000 0.0000 0.7925 -0.0204 0.0000 0.0000 0.0000 0.0000 -0.0250 6. (0.00000) RY*( 1) N 1 s( 99.97%)p 0.00( 0.03%)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( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.09%)d99.99( 99.91%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 1.87( 0.04%)d99.99( 99.94%) 16. (0.00131) RY*( 1) H 2 s( 71.05%)p 0.41( 28.95%) -0.0071 0.8429 0.0000 -0.1040 0.5279 17. (0.00016) RY*( 2) H 2 s( 28.30%)p 2.53( 71.70%) 0.0041 0.5319 0.0000 0.0125 -0.8467 18. (0.00015) 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( 0.77%)p99.99( 99.23%) 20. (0.00131) RY*( 1) H 3 s( 71.05%)p 0.41( 28.95%) -0.0071 0.8429 0.0900 0.0520 0.5279 21. (0.00016) RY*( 2) H 3 s( 28.30%)p 2.53( 71.70%) 0.0041 0.5319 -0.0108 -0.0062 -0.8467 22. (0.00015) 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( 0.77%)p99.99( 99.23%) 24. (0.00131) RY*( 1) H 4 s( 71.05%)p 0.41( 28.95%) -0.0071 0.8429 -0.0900 0.0520 0.5279 25. (0.00016) RY*( 2) H 4 s( 28.30%)p 2.53( 71.70%) 0.0041 0.5319 0.0108 -0.0062 -0.8467 26. (0.00015) 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( 0.77%)p99.99( 99.23%) 28. (0.00143) BD*( 1) N 1 - H 2 ( 30.82%) 0.5552* N 1 s( 20.97%)p 3.76( 78.95%)d 0.00( 0.08%) 0.0000 -0.4579 0.0078 0.0000 0.0000 0.0000 -0.8159 -0.0139 0.3514 -0.0090 0.0000 0.0000 0.0247 0.0125 -0.0003 ( 69.18%) -0.8317* H 2 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0012 0.0000 0.0334 -0.0051 29. (0.00143) BD*( 1) N 1 - H 3 ( 30.82%) 0.5552* N 1 s( 20.97%)p 3.76( 78.95%)d 0.00( 0.08%) 0.0000 -0.4579 0.0078 0.0000 0.7066 0.0121 0.4080 0.0070 0.3514 -0.0090 -0.0108 -0.0214 -0.0124 -0.0062 -0.0003 ( 69.18%) -0.8317* H 3 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0012 -0.0289 -0.0167 -0.0051 30. (0.00143) BD*( 1) N 1 - H 4 ( 30.82%) 0.5552* N 1 s( 20.97%)p 3.76( 78.95%)d 0.00( 0.08%) 0.0000 -0.4579 0.0078 0.0000 -0.7066 -0.0121 0.4080 0.0070 0.3514 -0.0090 0.0108 0.0214 -0.0124 -0.0062 -0.0003 ( 69.18%) -0.8317* H 4 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0012 0.0289 -0.0167 -0.0051 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 109.5 90.0 112.4 90.0 3.0 -- -- -- 2. BD ( 1) N 1 - H 3 109.5 210.0 112.4 210.0 3.0 -- -- -- 3. BD ( 1) N 1 - H 4 109.5 330.0 112.4 330.0 3.0 -- -- -- 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 1.13 1.52 0.037 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.13 1.52 0.037 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.13 1.52 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99825 -0.52271 2. BD ( 1) N 1 - H 3 1.99825 -0.52271 3. BD ( 1) N 1 - H 4 1.99825 -0.52271 4. CR ( 1) N 1 1.99986 -14.25023 5. LP ( 1) N 1 1.99625 -0.36102 16(v),20(v),24(v) 6. RY*( 1) N 1 0.00000 1.10895 7. RY*( 2) N 1 0.00000 3.61811 8. RY*( 3) N 1 0.00000 0.81389 9. RY*( 4) N 1 0.00000 0.81389 10. RY*( 5) N 1 0.00000 0.73051 11. RY*( 6) N 1 0.00000 2.24106 12. RY*( 7) N 1 0.00000 2.05251 13. RY*( 8) N 1 0.00000 2.05228 14. RY*( 9) N 1 0.00000 2.24130 15. RY*( 10) N 1 0.00000 1.99182 16. RY*( 1) H 2 0.00131 1.16378 17. RY*( 2) H 2 0.00016 1.77590 18. RY*( 3) H 2 0.00015 2.19615 19. RY*( 4) H 2 0.00000 2.62423 20. RY*( 1) H 3 0.00131 1.16378 21. RY*( 2) H 3 0.00016 1.77590 22. RY*( 3) H 3 0.00015 2.19615 23. RY*( 4) H 3 0.00000 2.62423 24. RY*( 1) H 4 0.00131 1.16378 25. RY*( 2) H 4 0.00016 1.77590 26. RY*( 3) H 4 0.00015 2.19615 27. RY*( 4) H 4 0.00000 2.62423 28. BD*( 1) N 1 - H 2 0.00143 0.22900 29. BD*( 1) N 1 - H 3 0.00143 0.22900 30. BD*( 1) N 1 - H 4 0.00143 0.22900 ------------------------------- Total Lewis 9.99087 ( 99.9087%) Valence non-Lewis 0.00428 ( 0.0428%) Rydberg non-Lewis 0.00485 ( 0.0485%) ------------------------------- 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 0.052379060 2 1 0.000000000 0.088775764 -0.017459687 3 1 0.076882067 -0.044387882 -0.017459687 4 1 -0.076882067 -0.044387882 -0.017459687 ------------------------------------------------------------------- Cartesian Forces: Max 0.088775764 RMS 0.047698268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089518490 RMS 0.059837529 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 0.24665 R2 0.00000 0.24665 R3 0.00000 0.00000 0.24665 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.16000 0.16000 0.24665 0.24665 Eigenvalues --- 0.24665 RFO step: Lambda=-8.03059091D-02 EMin= 5.08230631D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.12665805 RMS(Int)= 0.00445943 Iteration 2 RMS(Cart)= 0.00274484 RMS(Int)= 0.00230805 Iteration 3 RMS(Cart)= 0.00002615 RMS(Int)= 0.00230792 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00230792 ClnCor: largest displacement from symmetrization is 1.10D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26767 -0.08952 0.00000 -0.16652 -0.16353 2.10414 R2 2.26767 -0.08952 0.00000 -0.16652 -0.16353 2.10414 R3 2.26767 -0.08952 0.00000 -0.16652 -0.16353 2.10414 A1 1.91063 -0.00229 0.00000 -0.03154 -0.04760 1.86303 A2 1.91063 -0.01603 0.00000 -0.05345 -0.04760 1.86303 A3 1.91063 -0.01603 0.00000 -0.05345 -0.04760 1.86303 D1 -2.09440 0.02244 0.00000 0.10409 0.10697 -1.98742 Item Value Threshold Converged? Maximum Force 0.089518 0.000450 NO RMS Force 0.059838 0.000300 NO Maximum Displacement 0.188123 0.001800 NO RMS Displacement 0.123687 0.001200 NO Predicted change in Energy=-3.750187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.134183 2 1 0 0.000000 -1.031821 0.284325 3 1 0 -0.893583 0.515910 0.284325 4 1 0 0.893583 0.515910 0.284325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.113464 0.000000 3 H 1.113464 1.787166 0.000000 4 H 1.113464 1.787166 1.787166 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 0.125552 2 1 0 0.000000 1.031821 -0.292955 3 1 0 -0.893583 -0.515910 -0.292955 4 1 0 0.893583 -0.515910 -0.292955 --------------------------------------------------------------------- Rotational constants (GHZ): 247.1291945 247.1291945 157.0009926 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 10.8686088018 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= 3.49D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.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) = -56.5394345453 A.U. after 10 cycles NFock= 10 Conv=0.34D-09 -V/T= 2.0157 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 0.048231871 2 1 0.000000000 0.058141536 -0.016077290 3 1 0.050352047 -0.029070768 -0.016077290 4 1 -0.050352047 -0.029070768 -0.016077290 ------------------------------------------------------------------- Cartesian Forces: Max 0.058141536 RMS 0.033220307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059921196 RMS 0.039695407 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= -4.05D-02 DEPred=-3.75D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4138D-01 Trust test= 1.08D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22174 R2 -0.02492 0.22174 R3 -0.02492 -0.02492 0.22174 A1 -0.01387 -0.01387 -0.01387 0.15724 A2 -0.00163 -0.00163 -0.00163 -0.00257 0.16045 A3 -0.00163 -0.00163 -0.00163 -0.00257 0.00045 D1 -0.02151 -0.02151 -0.02151 -0.00026 -0.00534 A3 D1 A3 0.16045 D1 -0.00534 0.01143 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06533 0.15813 0.16000 0.17940 0.24665 Eigenvalues --- 0.24665 RFO step: Lambda=-6.16764200D-03 EMin= 6.53307940D-02 Quartic linear search produced a step of 1.08886. Iteration 1 RMS(Cart)= 0.11436790 RMS(Int)= 0.01856488 Iteration 2 RMS(Cart)= 0.01808341 RMS(Int)= 0.00290201 Iteration 3 RMS(Cart)= 0.00004289 RMS(Int)= 0.00290087 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00290087 ClnCor: largest displacement from symmetrization is 2.92D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10414 -0.05992 -0.17806 -0.04558 -0.21588 1.88827 R2 2.10414 -0.05992 -0.17806 -0.04558 -0.21588 1.88827 R3 2.10414 -0.05992 -0.17806 -0.04558 -0.21588 1.88827 A1 1.86303 -0.00182 -0.05183 0.13394 0.04057 1.90360 A2 1.86303 -0.00872 -0.05183 0.07222 0.04057 1.90360 A3 1.86303 -0.00872 -0.05183 0.07222 0.04057 1.90360 D1 -1.98742 0.01015 0.11648 -0.21970 -0.08998 -2.07741 Item Value Threshold Converged? Maximum Force 0.059921 0.000450 NO RMS Force 0.039695 0.000300 NO Maximum Displacement 0.174021 0.001800 NO RMS Displacement 0.123936 0.001200 NO Predicted change in Energy=-2.542708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.075975 2 1 0 0.000000 -0.939733 0.263667 3 1 0 -0.813832 0.469866 0.263667 4 1 0 0.813832 0.469866 0.263667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.999227 0.000000 3 H 0.999227 1.627665 0.000000 4 H 0.999227 1.627665 1.627665 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 0.101893 2 1 0 0.000000 0.939733 -0.237750 3 1 0 -0.813832 -0.469866 -0.237750 4 1 0 0.813832 -0.469866 -0.237750 --------------------------------------------------------------------- Rotational constants (GHZ): 311.6052782 311.6052782 189.2788624 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 12.0966620620 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= 2.81D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.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) = -56.5566925280 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0080 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 -0.020137155 2 1 0.000000000 -0.011369455 0.006712385 3 1 -0.009846237 0.005684728 0.006712385 4 1 0.009846237 0.005684728 0.006712385 ------------------------------------------------------------------- Cartesian Forces: Max 0.020137155 RMS 0.008796149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012974089 RMS 0.008700035 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 DE= -1.73D-02 DEPred=-2.54D-02 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.4853D-01 1.1729D+00 Trust test= 6.79D-01 RLast= 3.91D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28208 R2 0.03543 0.28208 R3 0.03543 0.03543 0.28208 A1 0.01170 0.01170 0.01170 0.14743 A2 0.02039 0.02039 0.02039 -0.00754 0.15858 A3 0.02039 0.02039 0.02039 -0.00754 -0.00142 D1 -0.01300 -0.01300 -0.01300 -0.00855 -0.01048 A3 D1 A3 0.15858 D1 -0.01048 0.00576 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05634 0.15943 0.16000 0.24665 0.24665 Eigenvalues --- 0.36405 RFO step: Lambda=-2.72992844D-04 EMin= 5.63425149D-02 Quartic linear search produced a step of -0.14138. Iteration 1 RMS(Cart)= 0.02167965 RMS(Int)= 0.00102952 Iteration 2 RMS(Cart)= 0.00075326 RMS(Int)= 0.00055330 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00055329 ClnCor: largest displacement from symmetrization is 3.21D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88827 0.01297 0.03052 0.00306 0.03446 1.92273 R2 1.88827 0.01297 0.03052 0.00306 0.03446 1.92273 R3 1.88827 0.01297 0.03052 0.00306 0.03446 1.92273 A1 1.90360 -0.00039 -0.00574 -0.01742 -0.02798 1.87562 A2 1.90360 -0.00253 -0.00574 -0.02423 -0.02798 1.87562 A3 1.90360 -0.00253 -0.00574 -0.02423 -0.02798 1.87562 D1 -2.07741 0.00344 0.01272 0.04952 0.06342 -2.01399 Item Value Threshold Converged? Maximum Force 0.012974 0.000450 NO RMS Force 0.008700 0.000300 NO Maximum Displacement 0.045197 0.001800 NO RMS Displacement 0.021742 0.001200 NO Predicted change in Energy=-1.087766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.099893 2 1 0 0.000000 -0.947253 0.271519 3 1 0 -0.820345 0.473626 0.271519 4 1 0 0.820345 0.473626 0.271519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017465 0.000000 3 H 1.017465 1.640690 0.000000 4 H 1.017465 1.640690 1.640690 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 0.111423 2 1 0 0.000000 0.947253 -0.259988 3 1 0 -0.820345 -0.473626 -0.259988 4 1 0 0.820345 -0.473626 -0.259988 --------------------------------------------------------------------- Rotational constants (GHZ): 297.3727954 297.3727954 186.2854031 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 11.8895711143 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= 2.88D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.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) = -56.5576101362 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0093 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 -0.003861376 2 1 0.000000000 0.002123967 0.001287125 3 1 0.001839409 -0.001061983 0.001287125 4 1 -0.001839409 -0.001061983 0.001287125 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861376 RMS 0.001668682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002693168 RMS 0.001852514 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 2 3 4 DE= -9.18D-04 DEPred=-1.09D-03 R= 8.44D-01 TightC=F SS= 1.41D+00 RLast= 9.97D-02 DXNew= 1.4270D+00 2.9902D-01 Trust test= 8.44D-01 RLast= 9.97D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33663 R2 0.08998 0.33663 R3 0.08998 0.08998 0.33663 A1 0.03333 0.03333 0.03333 0.13662 A2 0.03673 0.03673 0.03673 -0.01752 0.14961 A3 0.03673 0.03673 0.03673 -0.01752 -0.01039 D1 -0.00527 -0.00527 -0.00527 -0.00893 -0.01127 A3 D1 A3 0.14961 D1 -0.01127 0.00654 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05087 0.15489 0.16000 0.24665 0.24665 Eigenvalues --- 0.53135 RFO step: Lambda=-2.22188018D-04 EMin= 5.08668156D-02 Quartic linear search produced a step of 0.10235. Iteration 1 RMS(Cart)= 0.01532491 RMS(Int)= 0.00061175 Iteration 2 RMS(Cart)= 0.00033110 RMS(Int)= 0.00050125 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00050125 ClnCor: largest displacement from symmetrization is 3.27D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92273 -0.00151 0.00353 -0.00117 0.00235 1.92508 R2 1.92273 -0.00151 0.00353 -0.00117 0.00235 1.92508 R3 1.92273 -0.00151 0.00353 -0.00117 0.00235 1.92508 A1 1.87562 -0.00043 -0.00286 -0.01959 -0.02334 1.85228 A2 1.87562 -0.00221 -0.00286 -0.02010 -0.02334 1.85228 A3 1.87562 -0.00221 -0.00286 -0.02010 -0.02334 1.85228 D1 -2.01399 0.00269 0.00649 0.04273 0.04839 -1.96559 Item Value Threshold Converged? Maximum Force 0.002693 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.029318 0.001800 NO RMS Displacement 0.015469 0.001200 NO Predicted change in Energy=-1.107180D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.115407 2 1 0 0.000000 -0.940227 0.276692 3 1 0 -0.814261 0.470114 0.276692 4 1 0 0.814261 0.470114 0.276692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018709 0.000000 3 H 1.018709 1.628522 0.000000 4 H 1.018709 1.628522 1.628522 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 0.117630 2 1 0 0.000000 0.940227 -0.274469 3 1 0 -0.814261 -0.470114 -0.274469 4 1 0 0.814261 -0.470114 -0.274469 --------------------------------------------------------------------- Rotational constants (GHZ): 294.0457509 294.0457509 189.0797332 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 11.8834563842 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: "\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.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) = -56.5577574516 A.U. after 9 cycles NFock= 9 Conv=0.55D-09 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000231604 2 1 0.000000000 0.001168048 0.000077201 3 1 0.001011559 -0.000584024 0.000077201 4 1 -0.001011559 -0.000584024 0.000077201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168048 RMS 0.000589105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048346 RMS 0.000803527 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.47D-04 DEPred=-1.11D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 1.4270D+00 1.8956D-01 Trust test= 1.33D+00 RLast= 6.32D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.32531 R2 0.07866 0.32531 R3 0.07866 0.07866 0.32531 A1 0.01959 0.01959 0.01959 0.11052 A2 0.02161 0.02161 0.02161 -0.04750 0.12429 A3 0.02161 0.02161 0.02161 -0.04750 -0.03571 D1 -0.00266 -0.00266 -0.00266 -0.00135 -0.01645 A3 D1 A3 0.12429 D1 -0.01645 0.02545 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04101 0.14958 0.16000 0.24665 0.24665 Eigenvalues --- 0.48833 RFO step: Lambda=-5.28404401D-06 EMin= 4.10129049D-02 Quartic linear search produced a step of 0.29386. Iteration 1 RMS(Cart)= 0.00493942 RMS(Int)= 0.00015968 Iteration 2 RMS(Cart)= 0.00002395 RMS(Int)= 0.00015752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015752 ClnCor: largest displacement from symmetrization is 1.31D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92508 -0.00105 0.00069 -0.00195 -0.00122 1.92386 R2 1.92508 -0.00105 0.00069 -0.00195 -0.00122 1.92386 R3 1.92508 -0.00105 0.00069 -0.00195 -0.00122 1.92386 A1 1.85228 -0.00014 -0.00686 0.00065 -0.00665 1.84563 A2 1.85228 -0.00061 -0.00686 0.00022 -0.00665 1.84563 A3 1.85228 -0.00061 -0.00686 0.00022 -0.00665 1.84563 D1 -1.96559 0.00068 0.01422 -0.00092 0.01312 -1.95247 Item Value Threshold Converged? Maximum Force 0.001048 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.007585 0.001800 NO RMS Displacement 0.004926 0.001200 NO Predicted change in Energy=-1.169524D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.119420 2 1 0 0.000000 -0.937276 0.278024 3 1 0 -0.811705 0.468638 0.278024 4 1 0 0.811705 0.468638 0.278024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018062 0.000000 3 H 1.018062 1.623410 0.000000 4 H 1.018062 1.623410 1.623410 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 0.119233 2 1 0 0.000000 0.937276 -0.278211 3 1 0 -0.811705 -0.468638 -0.278211 4 1 0 0.811705 -0.468638 -0.278211 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6835945 293.6835945 190.2722525 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 11.8934688982 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: "\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.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) = -56.5577687085 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 0.000067178 2 1 0.000000000 0.000077455 -0.000022393 3 1 0.000067078 -0.000038727 -0.000022393 4 1 -0.000067078 -0.000038727 -0.000022393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077455 RMS 0.000044735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080050 RMS 0.000052973 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.13D-05 DEPred=-1.17D-05 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 1.4270D+00 5.2757D-02 Trust test= 9.63D-01 RLast= 1.76D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31424 R2 0.06759 0.31424 R3 0.06759 0.06759 0.31424 A1 0.00376 0.00376 0.00376 0.10870 A2 0.01508 0.01508 0.01508 -0.04821 0.12598 A3 0.01508 0.01508 0.01508 -0.04821 -0.03402 D1 -0.01467 -0.01467 -0.01467 -0.00288 -0.01911 A3 D1 A3 0.12598 D1 -0.01911 0.02602 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.04503 0.15071 0.16000 0.24665 0.24665 Eigenvalues --- 0.45503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.91822966D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02956 -0.02956 Iteration 1 RMS(Cart)= 0.00012456 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 ClnCor: largest displacement from symmetrization is 2.08D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92386 -0.00008 -0.00004 -0.00014 -0.00017 1.92369 R2 1.92386 -0.00008 -0.00004 -0.00014 -0.00017 1.92369 R3 1.92386 -0.00008 -0.00004 -0.00014 -0.00017 1.92369 A1 1.84563 0.00000 -0.00020 0.00015 -0.00005 1.84558 A2 1.84563 -0.00001 -0.00020 0.00015 -0.00005 1.84558 A3 1.84563 -0.00001 -0.00020 0.00015 -0.00005 1.84558 D1 -1.95247 0.00001 0.00039 -0.00029 0.00009 -1.95238 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.177772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0181 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.747 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.747 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.747 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.119420 2 1 0 0.000000 -0.937276 0.278024 3 1 0 -0.811705 0.468638 0.278024 4 1 0 0.811705 0.468638 0.278024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018062 0.000000 3 H 1.018062 1.623410 0.000000 4 H 1.018062 1.623410 1.623410 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 0.119233 2 1 0 0.000000 0.937276 -0.278211 3 1 0 -0.811705 -0.468638 -0.278211 4 1 0 0.811705 -0.468638 -0.278211 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6835945 293.6835945 190.2722525 ********************************************************************** 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 -- -14.30570 -0.84462 -0.45028 -0.45028 -0.25317 Alpha virt. eigenvalues -- 0.07983 0.16920 0.16920 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87551 0.88542 1.13369 Alpha virt. eigenvalues -- 1.41880 1.41880 1.83048 2.09369 2.24207 Alpha virt. eigenvalues -- 2.24207 2.34632 2.34632 2.79239 2.95053 Alpha virt. eigenvalues -- 2.95053 3.19830 3.42882 3.42882 3.90456 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30570 -0.84462 -0.45028 -0.45028 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41532 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.00000 0.47877 0.00000 4 2PY 0.00000 0.00000 0.47877 0.00000 0.00000 5 2PZ -0.00146 -0.10801 0.00000 0.00000 0.55313 6 3S 0.00385 0.41236 0.00000 0.00000 0.35251 7 3PX 0.00000 0.00000 0.00000 0.23044 0.00000 8 3PY 0.00000 0.00000 0.23044 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000 16 2 H 1S 0.00011 0.14702 0.28241 0.00000 -0.06580 17 2S -0.00042 0.02021 0.20979 0.00000 -0.06995 18 3PX 0.00000 0.00000 0.00000 0.01310 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14702 -0.14121 -0.24458 -0.06580 22 2S -0.00042 0.02021 -0.10490 -0.18168 -0.06995 23 3PX -0.00021 0.01588 -0.00874 -0.00204 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14702 -0.14121 0.24458 -0.06580 27 2S -0.00042 0.02021 -0.10490 0.18168 -0.06995 28 3PX 0.00021 -0.01588 0.00874 -0.00204 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07983 0.16920 0.16920 0.67853 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16742 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41600 0.00000 -0.34633 0.00000 4 2PY 0.00000 0.00000 -0.41600 0.00000 -0.34633 5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000 6 3S 1.81029 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00222 0.00000 1.08750 0.00000 8 3PY 0.00000 0.00000 -1.00222 0.00000 1.08750 9 3PZ -0.47372 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.00000 0.11802 11 4YY -0.04056 0.00000 0.00623 0.00000 -0.11802 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00720 0.00000 0.13628 0.00000 14 4XZ 0.00000 -0.01448 0.00000 0.08631 0.00000 15 4YZ 0.00000 0.00000 0.01448 0.00000 0.08631 16 2 H 1S -0.05318 0.00000 0.10316 0.00000 -0.77137 17 2S -0.91761 0.00000 1.63165 0.00000 0.15081 18 3PX 0.00000 0.00806 0.00000 0.05414 0.00000 19 3PY -0.00815 0.00000 0.00014 0.00000 0.00834 20 3PZ 0.00265 0.00000 -0.00539 0.00000 0.01596 21 3 H 1S -0.05318 0.08934 -0.05158 0.66803 0.38569 22 2S -0.91761 1.41305 -0.81583 -0.13060 -0.07540 23 3PX 0.00706 0.00191 0.00355 0.01979 -0.01983 24 3PY 0.00408 -0.00355 -0.00601 -0.01983 0.04269 25 3PZ 0.00265 -0.00467 0.00269 -0.01382 -0.00798 26 4 H 1S -0.05318 -0.08934 -0.05158 -0.66803 0.38569 27 2S -0.91761 -1.41305 -0.81583 0.13060 -0.07540 28 3PX -0.00706 0.00191 -0.00355 0.01979 0.01983 29 3PY 0.00408 0.00355 -0.00601 0.01983 0.04269 30 3PZ 0.00265 0.00467 0.00269 0.01382 -0.00798 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87551 0.87551 0.88542 1.13369 1 1 N 1S 0.01151 0.00000 0.00000 0.06787 -0.07921 2 2S -0.12794 0.00000 0.00000 -0.67770 -1.49882 3 2PX 0.00000 -0.88750 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88750 0.00000 0.00000 5 2PZ -0.96693 0.00000 0.00000 0.07961 0.15968 6 3S -0.16741 0.00000 0.00000 1.06760 3.94891 7 3PX 0.00000 1.54925 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54925 0.00000 0.00000 9 3PZ 1.13528 0.00000 0.00000 0.05485 -0.74720 10 4XX -0.08154 0.00000 0.14600 0.05896 -0.37783 11 4YY -0.08154 0.00000 -0.14600 0.05896 -0.37783 12 4ZZ -0.04335 0.00000 0.00000 -0.21485 -0.04256 13 4XY 0.00000 -0.16859 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12865 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12865 0.00000 0.00000 16 2 H 1S 0.00336 0.00000 -0.46187 0.64632 -0.30283 17 2S 0.20539 0.00000 1.58470 -0.58625 -0.77964 18 3PX 0.00000 -0.03633 0.00000 0.00000 0.00000 19 3PY -0.05280 0.00000 -0.14789 0.11191 -0.01876 20 3PZ 0.00870 0.00000 0.07695 0.01077 -0.08700 21 3 H 1S 0.00336 -0.39999 0.23094 0.64632 -0.30283 22 2S 0.20539 1.37239 -0.79235 -0.58625 -0.77964 23 3PX 0.04572 0.10184 -0.07977 -0.09692 0.01625 24 3PY 0.02640 0.07977 -0.00972 -0.05596 0.00938 25 3PZ 0.00870 0.06664 -0.03847 0.01077 -0.08700 26 4 H 1S 0.00336 0.39999 0.23094 0.64632 -0.30283 27 2S 0.20539 -1.37239 -0.79235 -0.58625 -0.77964 28 3PX -0.04572 0.10184 0.07977 0.09692 -0.01625 29 3PY 0.02640 -0.07977 -0.00972 -0.05596 0.00938 30 3PZ 0.00870 -0.06664 -0.03847 0.01077 -0.08700 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41880 1.41880 1.83048 2.09369 2.24207 1 1 N 1S 0.00000 0.00000 -0.06526 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65053 0.00000 0.00000 3 2PX 0.01930 0.00000 0.00000 0.00000 -0.15901 4 2PY 0.00000 0.01930 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.01954 0.00000 0.00000 6 3S 0.00000 0.00000 1.92923 0.00000 0.00000 7 3PX 0.15547 0.00000 0.00000 0.00000 0.69174 8 3PY 0.00000 0.15547 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.68208 0.00000 0.00000 10 4XX 0.00000 -0.35773 0.25685 0.00000 0.00000 11 4YY 0.00000 0.35773 0.25685 0.00000 0.00000 12 4ZZ 0.00000 0.00000 -0.87791 0.00000 0.00000 13 4XY -0.41307 0.00000 0.00000 0.00000 -0.44920 14 4XZ 0.51790 0.00000 0.00000 0.00000 -0.22647 15 4YZ 0.00000 0.51790 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.07434 -0.47173 0.00000 0.00000 17 2S 0.00000 -0.02769 -0.28005 0.00000 0.00000 18 3PX -0.27502 0.00000 0.00000 0.58769 -0.34557 19 3PY 0.00000 0.10268 0.00653 0.00000 0.00000 20 3PZ 0.00000 0.26983 0.22799 0.00000 0.00000 21 3 H 1S 0.06438 0.03717 -0.47173 0.00000 0.45315 22 2S 0.02398 0.01385 -0.28005 0.00000 0.00441 23 3PX 0.00826 0.16355 -0.00565 -0.29385 -0.44017 24 3PY 0.16355 -0.18059 -0.00326 0.50896 -0.05462 25 3PZ -0.23368 -0.13492 0.22799 0.00000 0.30698 26 4 H 1S -0.06438 0.03717 -0.47173 0.00000 -0.45315 27 2S -0.02398 0.01385 -0.28005 0.00000 -0.00441 28 3PX 0.00826 -0.16355 0.00565 -0.29385 -0.44017 29 3PY -0.16355 -0.18059 -0.00326 -0.50896 0.05462 30 3PZ 0.23368 -0.13492 0.22799 0.00000 -0.30698 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24207 2.34632 2.34632 2.79239 2.95053 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15526 0.00000 3 2PX 0.00000 0.17564 0.00000 0.00000 0.03642 4 2PY -0.15901 0.00000 0.17564 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09986 0.00000 6 3S 0.00000 0.00000 0.00000 0.40941 0.00000 7 3PX 0.00000 0.06192 0.00000 0.00000 -0.37307 8 3PY 0.69174 0.00000 0.06192 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50867 0.00000 10 4XX -0.38902 0.00000 0.34838 -0.29372 0.00000 11 4YY 0.38902 0.00000 -0.34838 -0.29372 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76661 0.00000 13 4XY 0.00000 0.40228 0.00000 0.00000 -0.75873 14 4XZ 0.00000 0.58950 0.00000 0.00000 0.56640 15 4YZ -0.22647 0.00000 0.58950 0.00000 0.00000 16 2 H 1S -0.52325 0.00000 0.34170 -0.07337 0.00000 17 2S -0.00509 0.00000 -0.27321 -0.12523 0.00000 18 3PX 0.00000 -0.30586 0.00000 0.00000 0.79277 19 3PY -0.47170 0.00000 0.03861 0.30776 0.00000 20 3PZ -0.35447 0.00000 -0.58829 0.56265 0.00000 21 3 H 1S 0.26162 -0.29592 -0.17085 -0.07337 -0.00724 22 2S 0.00254 0.23661 0.13660 -0.12523 -0.13458 23 3PX -0.05462 -0.04751 0.14916 -0.26652 0.12258 24 3PY -0.37710 0.14916 -0.21974 -0.15388 -0.38693 25 3PZ 0.17723 0.50947 0.29415 0.56265 0.33504 26 4 H 1S 0.26162 0.29592 -0.17085 -0.07337 0.00724 27 2S 0.00254 -0.23661 0.13660 -0.12523 0.13458 28 3PX 0.05462 -0.04751 -0.14916 0.26652 0.12258 29 3PY -0.37710 -0.14916 -0.21974 -0.15388 0.38693 30 3PZ 0.17723 -0.50947 0.29415 0.56265 -0.33504 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95053 3.19830 3.42882 3.42882 3.90456 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43093 2 2S 0.00000 0.72518 0.00000 0.00000 0.89731 3 2PX 0.00000 0.00000 0.84016 0.00000 0.00000 4 2PY -0.03642 0.00000 0.00000 0.84016 0.00000 5 2PZ 0.00000 -0.41174 0.00000 0.00000 0.38992 6 3S 0.00000 2.02290 0.00000 0.00000 2.56959 7 3PX 0.00000 0.00000 0.98051 0.00000 0.00000 8 3PY 0.37307 0.00000 0.00000 0.98051 0.00000 9 3PZ 0.00000 -0.40233 0.00000 0.00000 -0.18343 10 4XX 0.65708 -0.11233 0.00000 -0.82260 -1.76454 11 4YY -0.65708 -0.11233 0.00000 0.82260 -1.76454 12 4ZZ 0.00000 -0.69947 0.00000 0.00000 -1.34711 13 4XY 0.00000 0.00000 -0.94985 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88970 0.00000 0.00000 15 4YZ -0.56640 0.00000 0.00000 -0.88970 0.00000 16 2 H 1S -0.00836 -0.41667 0.00000 -1.04111 0.42418 17 2S -0.15540 -0.45540 0.00000 -0.64729 -0.38175 18 3PX 0.00000 0.00000 -0.08433 0.00000 0.00000 19 3PY 0.10081 0.66573 0.00000 1.10891 -0.43619 20 3PZ 0.38687 -0.28781 0.00000 -0.46416 0.25275 21 3 H 1S 0.00418 -0.41667 0.90163 0.52055 0.42418 22 2S 0.07770 -0.45540 0.56057 0.32364 -0.38175 23 3PX 0.38693 -0.57654 0.81060 0.51669 0.37775 24 3PY -0.56937 -0.33287 0.51669 0.21398 0.21809 25 3PZ -0.19344 -0.28781 0.40198 0.23208 0.25275 26 4 H 1S 0.00418 -0.41667 -0.90163 0.52055 0.42418 27 2S 0.07770 -0.45540 -0.56057 0.32364 -0.38175 28 3PX -0.38693 0.57654 0.81060 -0.51669 -0.37775 29 3PY -0.56937 -0.33287 -0.51669 0.21398 0.21809 30 3PZ -0.19344 -0.28781 -0.40198 0.23208 0.25275 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39980 3 2PX 0.00000 0.00000 0.45843 4 2PY 0.00000 0.00000 0.00000 0.45843 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63525 6 3S -0.21146 0.45693 0.00000 0.00000 0.30088 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10651 0.00000 0.00000 0.51113 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01302 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 -0.04860 0.10082 0.00000 0.27042 -0.10455 17 2S 0.00179 -0.00589 0.00000 0.20088 -0.08175 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23419 -0.13521 -0.10455 22 2S 0.00179 -0.00589 -0.17397 -0.10044 -0.08175 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00771 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23419 -0.13521 -0.10455 27 2S 0.00179 -0.00589 0.17397 -0.10044 -0.08175 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00771 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.27932 0.00000 0.00000 0.41437 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 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 0.07486 0.00000 0.13016 -0.07375 -0.00932 17 2S -0.03265 0.00000 0.09669 -0.06527 -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 0.01365 -0.00016 21 3 H 1S 0.07486 -0.11272 -0.06508 -0.07375 0.00066 22 2S -0.03265 -0.08373 -0.04834 -0.06527 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 0.11272 -0.06508 -0.07375 0.00066 27 2S -0.03265 0.08373 -0.04834 -0.06527 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01083 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01083 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13364 0.09863 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 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00752 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 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00752 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 0.21140 22 2S 0.13364 0.09863 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02787 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13364 0.09863 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39980 3 2PX 0.00000 0.00000 0.45843 4 2PY 0.00000 0.00000 0.00000 0.45843 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 6 3S -0.03634 0.35435 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 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.00000 0.08073 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06055 0.02018 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06055 0.02018 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.41437 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03035 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 0.00000 0.04787 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03035 0.04973 0.01658 0.01593 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00064 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03035 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00064 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.08798 0.09863 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 0.21140 22 2S 0.08798 0.09863 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 0.21140 27 2S 0.08798 0.09863 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75589 4 2PY 0.75589 5 2PZ 0.96719 6 3S 0.90999 7 3PX 0.39492 8 3PY 0.39492 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51675 17 2S 0.21974 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51675 22 2S 0.21974 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51675 27 2S 0.21974 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703194 0.337946 0.337946 0.337946 2 H 0.337946 0.487770 -0.032363 -0.032363 3 H 0.337946 -0.032363 0.487770 -0.032363 4 H 0.337946 -0.032363 -0.032363 0.487770 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8463 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8546 YY= 0.8546 ZZ= -1.7092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7692 ZZZ= -1.6137 XYY= 0.0000 XXY= -0.7692 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7173 YYYY= -9.7173 ZZZZ= -9.7136 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2391 XXZZ= -3.2739 YYZZ= -3.2739 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189346889818D+01 E-N=-1.556662444297D+02 KE= 5.604541724571D+01 Symmetry A' KE= 5.342536550054D+01 Symmetry A" KE= 2.620051745178D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305705 21.960796 2 (A1)--O -0.844619 1.812535 3 (E)--O -0.450276 1.310026 4 (E)--O -0.450276 1.310026 5 (A1)--O -0.253168 1.629327 6 (A1)--V 0.079831 1.024230 7 (E)--V 0.169200 1.055161 8 (E)--V 0.169200 1.055161 9 (E)--V 0.678530 1.653242 10 (E)--V 0.678530 1.653242 11 (A1)--V 0.714369 2.708010 12 (E)--V 0.875507 2.900579 13 (E)--V 0.875507 2.900579 14 (A1)--V 0.885424 2.591825 15 (A1)--V 1.133685 2.047976 16 (E)--V 1.418796 2.413180 17 (E)--V 1.418796 2.413180 18 (A1)--V 1.830480 2.869765 19 (A2)--V 2.093693 2.922514 20 (E)--V 2.242067 3.248044 21 (E)--V 2.242067 3.248044 22 (E)--V 2.346315 3.392614 23 (E)--V 2.346315 3.392614 24 (A1)--V 2.792387 3.726529 25 (E)--V 2.950535 3.924365 26 (E)--V 2.950535 3.924365 27 (A1)--V 3.198301 5.750953 28 (E)--V 3.428818 5.351319 29 (E)--V 3.428818 5.351319 30 (A1)--V 3.904559 8.821369 Total kinetic energy from orbitals= 5.604541724571D+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 -14.16813 2 N 1 S Val( 2S) 1.53309 -0.57741 3 N 1 S Ryd( 3S) 0.00043 1.20823 4 N 1 S Ryd( 4S) 0.00000 3.73007 5 N 1 px Val( 2p) 1.37252 -0.16301 6 N 1 px Ryd( 3p) 0.00158 0.77570 7 N 1 py Val( 2p) 1.37252 -0.16301 8 N 1 py Ryd( 3p) 0.00158 0.77570 9 N 1 pz Val( 2p) 1.83296 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41111 12 N 1 dxz Ryd( 3d) 0.00163 2.29419 13 N 1 dyz Ryd( 3d) 0.00163 2.29419 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41111 15 N 1 dz2 Ryd( 3d) 0.00193 2.07964 16 H 2 S Val( 1S) 0.62248 0.13588 17 H 2 S Ryd( 2S) 0.00093 0.57867 18 H 2 px Ryd( 2p) 0.00034 2.31973 19 H 2 py Ryd( 2p) 0.00053 2.93317 20 H 2 pz Ryd( 2p) 0.00066 2.40546 21 H 3 S Val( 1S) 0.62248 0.13588 22 H 3 S Ryd( 2S) 0.00093 0.57867 23 H 3 px Ryd( 2p) 0.00048 2.77981 24 H 3 py Ryd( 2p) 0.00039 2.47309 25 H 3 pz Ryd( 2p) 0.00066 2.40546 26 H 4 S Val( 1S) 0.62248 0.13588 27 H 4 S Ryd( 2S) 0.00093 0.57867 28 H 4 px Ryd( 2p) 0.00048 2.77981 29 H 4 py Ryd( 2p) 0.00039 2.47309 30 H 4 pz Ryd( 2p) 0.00066 2.40546 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12519 1.99982 6.11109 0.01428 8.12519 H 2 0.37506 0.00000 0.62248 0.00246 0.62494 H 3 0.37506 0.00000 0.62248 0.00246 0.62494 H 4 0.37506 0.00000 0.62248 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02165 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% of 8) Natural Minimal Basis 9.97835 ( 99.7835% of 10) Natural Rydberg Basis 0.02165 ( 0.2165% 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0018 -0.5219 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1500 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5219 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1299 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5219 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1299 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60413 2. BD ( 1) N 1 - H 3 1.99909 -0.60413 3. BD ( 1) N 1 - H 4 1.99909 -0.60413 4. CR ( 1) N 1 1.99982 -14.16773 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20787 7. RY*( 2) N 1 0.00000 3.73007 8. RY*( 3) N 1 0.00000 0.77343 9. RY*( 4) N 1 0.00000 0.77343 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40908 12. RY*( 7) N 1 0.00000 2.29052 13. RY*( 8) N 1 0.00000 2.29030 14. RY*( 9) N 1 0.00000 2.40931 15. RY*( 10) N 1 0.00000 2.08106 16. RY*( 1) H 2 0.00112 1.11334 17. RY*( 2) H 2 0.00045 1.84836 18. RY*( 3) H 2 0.00034 2.31973 19. RY*( 4) H 2 0.00000 2.94698 20. RY*( 1) H 3 0.00112 1.11334 21. RY*( 2) H 3 0.00045 1.84836 22. RY*( 3) H 3 0.00034 2.31973 23. RY*( 4) H 3 0.00000 2.94698 24. RY*( 1) H 4 0.00112 1.11334 25. RY*( 2) H 4 0.00045 1.84836 26. RY*( 3) H 4 0.00034 2.31973 27. RY*( 4) H 4 0.00000 2.94698 28. BD*( 1) N 1 - H 2 0.00000 0.48603 29. BD*( 1) N 1 - H 3 0.00000 0.48603 30. BD*( 1) N 1 - H 4 0.00000 0.48603 ------------------------------- Total Lewis 9.99429 ( 99.9429%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00571 ( 0.0571%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-038|FOpt|RB3LYP|6-31G(d,p)|H3N1|YT6718| 11-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||nh3 optimisation||0,1|N,0.,0.,-0.119420 2298|H,-0.0000000025,-0.9372763727,0.2780244086|H,-0.8117051479,0.4686 381886,0.2780244086|H,0.8117051504,0.4686381842,0.2780244086||Version= EM64W-G09RevD.01|State=1-A1|HF=-56.5577687|RMSD=1.714e-009|RMSF=4.474e -005|Dipole=0.,0.,0.7264042|Quadrupole=0.6353655,0.6353655,-1.2707311, 0.,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 09:40:12 2019. 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: "\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.chk" ---------------- nh3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.1194202298 H,0,-0.0000000025,-0.9372763727,0.2780244086 H,0,-0.8117051479,0.4686381886,0.2780244086 H,0,0.8117051504,0.4686381842,0.2780244086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0181 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0181 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.747 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.747 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.747 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8683 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.119420 2 1 0 0.000000 -0.937276 0.278024 3 1 0 -0.811705 0.468638 0.278024 4 1 0 0.811705 0.468638 0.278024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018062 0.000000 3 H 1.018062 1.623410 0.000000 4 H 1.018062 1.623410 1.623410 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 0.119233 2 1 0 0.000000 0.937276 -0.278211 3 1 0 -0.811705 -0.468638 -0.278211 4 1 0 0.811705 -0.468638 -0.278211 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6835945 293.6835945 190.2722525 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 11.8934688982 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: "\\icnas1.cc.ic.ac.uk\yt6718\Desktop\nh3.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. SCF Done: E(RB3LYP) = -56.5577687085 A.U. after 1 cycles NFock= 1 Conv=0.13D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=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= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.20D-03 1.99D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.55D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.21D-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= 2.22D-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 -- -14.30570 -0.84462 -0.45028 -0.45028 -0.25317 Alpha virt. eigenvalues -- 0.07983 0.16920 0.16920 0.67853 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87551 0.88542 1.13369 Alpha virt. eigenvalues -- 1.41880 1.41880 1.83048 2.09369 2.24207 Alpha virt. eigenvalues -- 2.24207 2.34632 2.34632 2.79239 2.95053 Alpha virt. eigenvalues -- 2.95053 3.19830 3.42882 3.42882 3.90456 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (E)--O (E)--O (A1)--O Eigenvalues -- -14.30570 -0.84462 -0.45028 -0.45028 -0.25317 1 1 N 1S 0.99274 -0.20027 0.00000 0.00000 -0.07653 2 2S 0.03460 0.41532 0.00000 0.00000 0.16190 3 2PX 0.00000 0.00000 0.00000 0.47877 0.00000 4 2PY 0.00000 0.00000 0.47877 0.00000 0.00000 5 2PZ -0.00146 -0.10801 0.00000 0.00000 0.55313 6 3S 0.00385 0.41236 0.00000 0.00000 0.35251 7 3PX 0.00000 0.00000 0.00000 0.23044 0.00000 8 3PY 0.00000 0.00000 0.23044 0.00000 0.00000 9 3PZ 0.00028 -0.04823 0.00000 0.00000 0.45262 10 4XX -0.00795 -0.00785 -0.01178 0.00000 0.00275 11 4YY -0.00795 -0.00785 0.01178 0.00000 0.00275 12 4ZZ -0.00810 -0.01070 0.00000 0.00000 -0.03761 13 4XY 0.00000 0.00000 0.00000 -0.01360 0.00000 14 4XZ 0.00000 0.00000 0.00000 -0.02982 0.00000 15 4YZ 0.00000 0.00000 -0.02982 0.00000 0.00000 16 2 H 1S 0.00011 0.14702 0.28241 0.00000 -0.06580 17 2S -0.00042 0.02021 0.20979 0.00000 -0.06995 18 3PX 0.00000 0.00000 0.00000 0.01310 0.00000 19 3PY 0.00024 -0.01834 -0.00708 0.00000 0.00422 20 3PZ -0.00007 0.00522 0.00687 0.00000 0.01563 21 3 H 1S 0.00011 0.14702 -0.14121 -0.24458 -0.06580 22 2S -0.00042 0.02021 -0.10490 -0.18168 -0.06995 23 3PX -0.00021 0.01588 -0.00874 -0.00204 -0.00365 24 3PY -0.00012 0.00917 0.00806 -0.00874 -0.00211 25 3PZ -0.00007 0.00522 -0.00344 -0.00595 0.01563 26 4 H 1S 0.00011 0.14702 -0.14121 0.24458 -0.06580 27 2S -0.00042 0.02021 -0.10490 0.18168 -0.06995 28 3PX 0.00021 -0.01588 0.00874 -0.00204 0.00365 29 3PY -0.00012 0.00917 0.00806 0.00874 -0.00211 30 3PZ -0.00007 0.00522 -0.00344 0.00595 0.01563 6 7 8 9 10 (A1)--V (E)--V (E)--V (E)--V (E)--V Eigenvalues -- 0.07983 0.16920 0.16920 0.67853 0.67853 1 1 N 1S -0.12779 0.00000 0.00000 0.00000 0.00000 2 2S 0.16742 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.41600 0.00000 0.00000 -0.34633 4 2PY 0.00000 0.00000 -0.41600 -0.34633 0.00000 5 2PZ -0.19609 0.00000 0.00000 0.00000 0.00000 6 3S 1.81029 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.00222 0.00000 0.00000 1.08750 8 3PY 0.00000 0.00000 -1.00222 1.08750 0.00000 9 3PZ -0.47372 0.00000 0.00000 0.00000 0.00000 10 4XX -0.04056 0.00000 -0.00623 0.11802 0.00000 11 4YY -0.04056 0.00000 0.00623 -0.11802 0.00000 12 4ZZ -0.03140 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00720 0.00000 0.00000 0.13628 14 4XZ 0.00000 -0.01448 0.00000 0.00000 0.08631 15 4YZ 0.00000 0.00000 0.01448 0.08631 0.00000 16 2 H 1S -0.05318 0.00000 0.10316 -0.77137 0.00000 17 2S -0.91761 0.00000 1.63165 0.15081 0.00000 18 3PX 0.00000 0.00806 0.00000 0.00000 0.05414 19 3PY -0.00815 0.00000 0.00014 0.00834 0.00000 20 3PZ 0.00265 0.00000 -0.00539 0.01596 0.00000 21 3 H 1S -0.05318 0.08934 -0.05158 0.38569 0.66803 22 2S -0.91761 1.41305 -0.81583 -0.07540 -0.13060 23 3PX 0.00706 0.00191 0.00355 -0.01983 0.01979 24 3PY 0.00408 -0.00355 -0.00601 0.04269 -0.01983 25 3PZ 0.00265 -0.00467 0.00269 -0.00798 -0.01382 26 4 H 1S -0.05318 -0.08934 -0.05158 0.38569 -0.66803 27 2S -0.91761 -1.41305 -0.81583 -0.07540 0.13060 28 3PX -0.00706 0.00191 -0.00355 0.01983 0.01979 29 3PY 0.00408 0.00355 -0.00601 0.04269 0.01983 30 3PZ 0.00265 0.00467 0.00269 -0.00798 0.01382 11 12 13 14 15 (A1)--V (E)--V (E)--V (A1)--V (A1)--V Eigenvalues -- 0.71437 0.87551 0.87551 0.88542 1.13369 1 1 N 1S 0.01151 0.00000 0.00000 0.06787 -0.07921 2 2S -0.12794 0.00000 0.00000 -0.67770 -1.49882 3 2PX 0.00000 -0.88750 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.88750 0.00000 0.00000 5 2PZ -0.96693 0.00000 0.00000 0.07961 0.15968 6 3S -0.16741 0.00000 0.00000 1.06760 3.94891 7 3PX 0.00000 1.54925 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -1.54925 0.00000 0.00000 9 3PZ 1.13528 0.00000 0.00000 0.05485 -0.74720 10 4XX -0.08154 0.00000 0.14600 0.05896 -0.37783 11 4YY -0.08154 0.00000 -0.14600 0.05896 -0.37783 12 4ZZ -0.04335 0.00000 0.00000 -0.21485 -0.04256 13 4XY 0.00000 -0.16859 0.00000 0.00000 0.00000 14 4XZ 0.00000 -0.12865 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.12865 0.00000 0.00000 16 2 H 1S 0.00336 0.00000 -0.46187 0.64632 -0.30283 17 2S 0.20539 0.00000 1.58470 -0.58625 -0.77964 18 3PX 0.00000 -0.03633 0.00000 0.00000 0.00000 19 3PY -0.05280 0.00000 -0.14789 0.11191 -0.01876 20 3PZ 0.00870 0.00000 0.07695 0.01077 -0.08700 21 3 H 1S 0.00336 -0.39999 0.23094 0.64632 -0.30283 22 2S 0.20539 1.37239 -0.79235 -0.58625 -0.77964 23 3PX 0.04572 0.10184 -0.07977 -0.09692 0.01625 24 3PY 0.02640 0.07977 -0.00972 -0.05596 0.00938 25 3PZ 0.00870 0.06664 -0.03847 0.01077 -0.08700 26 4 H 1S 0.00336 0.39999 0.23094 0.64632 -0.30283 27 2S 0.20539 -1.37239 -0.79235 -0.58625 -0.77964 28 3PX -0.04572 0.10184 0.07977 0.09692 -0.01625 29 3PY 0.02640 -0.07977 -0.00972 -0.05596 0.00938 30 3PZ 0.00870 -0.06664 -0.03847 0.01077 -0.08700 16 17 18 19 20 (E)--V (E)--V (A1)--V (A2)--V (E)--V Eigenvalues -- 1.41880 1.41880 1.83048 2.09369 2.24207 1 1 N 1S 0.00000 0.00000 -0.06526 0.00000 0.00000 2 2S 0.00000 0.00000 -0.65053 0.00000 0.00000 3 2PX 0.01930 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.01930 0.00000 0.00000 -0.15901 5 2PZ 0.00000 0.00000 0.01954 0.00000 0.00000 6 3S 0.00000 0.00000 1.92923 0.00000 0.00000 7 3PX 0.15547 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.15547 0.00000 0.00000 0.69174 9 3PZ 0.00000 0.00000 -0.68208 0.00000 0.00000 10 4XX 0.00000 -0.35773 0.25685 0.00000 -0.38902 11 4YY 0.00000 0.35773 0.25685 0.00000 0.38902 12 4ZZ 0.00000 0.00000 -0.87791 0.00000 0.00000 13 4XY -0.41307 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.51790 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.51790 0.00000 0.00000 -0.22647 16 2 H 1S 0.00000 -0.07434 -0.47173 0.00000 -0.52325 17 2S 0.00000 -0.02769 -0.28005 0.00000 -0.00509 18 3PX -0.27502 0.00000 0.00000 0.58769 0.00000 19 3PY 0.00000 0.10268 0.00653 0.00000 -0.47170 20 3PZ 0.00000 0.26983 0.22799 0.00000 -0.35447 21 3 H 1S 0.06438 0.03717 -0.47173 0.00000 0.26162 22 2S 0.02398 0.01385 -0.28005 0.00000 0.00254 23 3PX 0.00826 0.16355 -0.00565 -0.29385 -0.05462 24 3PY 0.16355 -0.18059 -0.00326 0.50896 -0.37710 25 3PZ -0.23368 -0.13492 0.22799 0.00000 0.17723 26 4 H 1S -0.06438 0.03717 -0.47173 0.00000 0.26162 27 2S -0.02398 0.01385 -0.28005 0.00000 0.00254 28 3PX 0.00826 -0.16355 0.00565 -0.29385 0.05462 29 3PY -0.16355 -0.18059 -0.00326 -0.50896 -0.37710 30 3PZ 0.23368 -0.13492 0.22799 0.00000 0.17723 21 22 23 24 25 (E)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 2.24207 2.34632 2.34632 2.79239 2.95053 1 1 N 1S 0.00000 0.00000 0.00000 0.00258 0.00000 2 2S 0.00000 0.00000 0.00000 -0.15526 0.00000 3 2PX -0.15901 0.17564 0.00000 0.00000 0.03642 4 2PY 0.00000 0.00000 0.17564 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.09986 0.00000 6 3S 0.00000 0.00000 0.00000 0.40941 0.00000 7 3PX 0.69174 0.06192 0.00000 0.00000 -0.37307 8 3PY 0.00000 0.00000 0.06192 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.50867 0.00000 10 4XX 0.00000 0.00000 0.34838 -0.29372 0.00000 11 4YY 0.00000 0.00000 -0.34838 -0.29372 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.76661 0.00000 13 4XY -0.44920 0.40228 0.00000 0.00000 -0.75873 14 4XZ -0.22647 0.58950 0.00000 0.00000 0.56640 15 4YZ 0.00000 0.00000 0.58950 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.34170 -0.07337 0.00000 17 2S 0.00000 0.00000 -0.27321 -0.12523 0.00000 18 3PX -0.34557 -0.30586 0.00000 0.00000 0.79277 19 3PY 0.00000 0.00000 0.03861 0.30776 0.00000 20 3PZ 0.00000 0.00000 -0.58829 0.56265 0.00000 21 3 H 1S 0.45315 -0.29592 -0.17085 -0.07337 -0.00724 22 2S 0.00441 0.23661 0.13660 -0.12523 -0.13458 23 3PX -0.44017 -0.04751 0.14916 -0.26652 0.12258 24 3PY -0.05462 0.14916 -0.21974 -0.15388 -0.38693 25 3PZ 0.30698 0.50947 0.29415 0.56265 0.33504 26 4 H 1S -0.45315 0.29592 -0.17085 -0.07337 0.00724 27 2S -0.00441 -0.23661 0.13660 -0.12523 0.13458 28 3PX -0.44017 -0.04751 -0.14916 0.26652 0.12258 29 3PY 0.05462 -0.14916 -0.21974 -0.15388 0.38693 30 3PZ -0.30698 -0.50947 0.29415 0.56265 -0.33504 26 27 28 29 30 (E)--V (A1)--V (E)--V (E)--V (A1)--V Eigenvalues -- 2.95053 3.19830 3.42882 3.42882 3.90456 1 1 N 1S 0.00000 -0.20401 0.00000 0.00000 -0.43093 2 2S 0.00000 0.72518 0.00000 0.00000 0.89731 3 2PX 0.00000 0.00000 0.84016 0.00000 0.00000 4 2PY -0.03642 0.00000 0.00000 0.84016 0.00000 5 2PZ 0.00000 -0.41174 0.00000 0.00000 0.38992 6 3S 0.00000 2.02290 0.00000 0.00000 2.56959 7 3PX 0.00000 0.00000 0.98051 0.00000 0.00000 8 3PY 0.37307 0.00000 0.00000 0.98051 0.00000 9 3PZ 0.00000 -0.40233 0.00000 0.00000 -0.18343 10 4XX 0.65708 -0.11233 0.00000 -0.82260 -1.76454 11 4YY -0.65708 -0.11233 0.00000 0.82260 -1.76454 12 4ZZ 0.00000 -0.69947 0.00000 0.00000 -1.34711 13 4XY 0.00000 0.00000 -0.94985 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.88970 0.00000 0.00000 15 4YZ -0.56640 0.00000 0.00000 -0.88970 0.00000 16 2 H 1S -0.00836 -0.41667 0.00000 -1.04111 0.42418 17 2S -0.15540 -0.45540 0.00000 -0.64729 -0.38175 18 3PX 0.00000 0.00000 -0.08433 0.00000 0.00000 19 3PY 0.10081 0.66573 0.00000 1.10891 -0.43619 20 3PZ 0.38687 -0.28781 0.00000 -0.46416 0.25275 21 3 H 1S 0.00418 -0.41667 0.90163 0.52055 0.42418 22 2S 0.07770 -0.45540 0.56057 0.32364 -0.38175 23 3PX 0.38693 -0.57654 0.81060 0.51669 0.37775 24 3PY -0.56937 -0.33287 0.51669 0.21398 0.21809 25 3PZ -0.19344 -0.28781 0.40198 0.23208 0.25275 26 4 H 1S 0.00418 -0.41667 -0.90163 0.52055 0.42418 27 2S 0.07770 -0.45540 -0.56057 0.32364 -0.38175 28 3PX -0.38693 0.57654 0.81060 -0.51669 -0.37775 29 3PY -0.56937 -0.33287 -0.51669 0.21398 0.21809 30 3PZ -0.19344 -0.28781 -0.40198 0.23208 0.25275 Density Matrix: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.12243 0.39980 3 2PX 0.00000 0.00000 0.45843 4 2PY 0.00000 0.00000 0.00000 0.45843 5 2PZ -0.04429 0.08929 0.00000 0.00000 0.63525 6 3S -0.21146 0.45693 0.00000 0.00000 0.30088 7 3PX 0.00000 0.00000 0.22065 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.22065 0.00000 9 3PZ -0.04941 0.10651 0.00000 0.00000 0.51113 10 4XX -0.01305 -0.00618 0.00000 -0.01128 0.00476 11 4YY -0.01305 -0.00618 0.00000 0.01128 0.00476 12 4ZZ -0.00603 -0.02163 0.00000 0.00000 -0.03927 13 4XY 0.00000 0.00000 -0.01302 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 -0.04860 0.10082 0.00000 0.27042 -0.10455 17 2S 0.00179 -0.00589 0.00000 0.20088 -0.08175 18 3PX 0.00000 0.00000 0.01255 0.00000 0.00000 19 3PY 0.00717 -0.01385 0.00000 -0.00678 0.00863 20 3PZ -0.00462 0.00939 0.00000 0.00658 0.01617 21 3 H 1S -0.04860 0.10082 -0.23419 -0.13521 -0.10455 22 2S 0.00179 -0.00589 -0.17397 -0.10044 -0.08175 23 3PX -0.00621 0.01199 -0.00195 -0.00837 -0.00747 24 3PY -0.00359 0.00692 -0.00837 0.00771 -0.00431 25 3PZ -0.00462 0.00939 -0.00570 -0.00329 0.01617 26 4 H 1S -0.04860 0.10082 0.23419 -0.13521 -0.10455 27 2S 0.00179 -0.00589 0.17397 -0.10044 -0.08175 28 3PX 0.00621 -0.01199 -0.00195 0.00837 0.00747 29 3PY -0.00359 0.00692 0.00837 0.00771 -0.00431 30 3PZ -0.00462 0.00939 0.00570 -0.00329 0.01617 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.27932 0.00000 0.00000 0.41437 10 4XX -0.00459 0.00000 -0.00543 0.00324 0.00054 11 4YY -0.00459 0.00000 0.00543 0.00324 -0.00001 12 4ZZ -0.03540 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 0.07486 0.00000 0.13016 -0.07375 -0.00932 17 2S -0.03265 0.00000 0.09669 -0.06527 -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 0.01365 -0.00016 21 3 H 1S 0.07486 -0.11272 -0.06508 -0.07375 0.00066 22 2S -0.03265 -0.08373 -0.04834 -0.06527 0.00178 23 3PX 0.01052 -0.00094 -0.00403 -0.00484 -0.00006 24 3PY 0.00607 -0.00403 0.00371 -0.00279 -0.00034 25 3PZ 0.01532 -0.00274 -0.00158 0.01365 0.00009 26 4 H 1S 0.07486 0.11272 -0.06508 -0.07375 0.00066 27 2S -0.03265 0.08373 -0.04834 -0.06527 0.00178 28 3PX -0.01052 -0.00094 0.00403 0.00484 0.00006 29 3PY 0.00607 0.00403 0.00371 -0.00279 -0.00034 30 3PZ 0.01532 0.00274 -0.00158 0.01365 0.00009 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00009 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00081 0.00178 15 4YZ -0.00070 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00398 0.00180 0.00000 0.00000 -0.01684 17 2S 0.00425 0.00484 0.00000 0.00000 -0.01251 18 3PX 0.00000 0.00000 -0.00036 -0.00078 0.00000 19 3PY 0.00014 0.00007 0.00000 0.00000 0.00042 20 3PZ 0.00017 -0.00129 0.00000 0.00000 -0.00041 21 3 H 1S -0.00600 0.00180 0.00665 0.01459 0.00842 22 2S -0.00317 0.00484 0.00494 0.01083 0.00626 23 3PX -0.00047 -0.00006 0.00006 0.00012 0.00052 24 3PY 0.00004 -0.00004 0.00024 0.00052 -0.00048 25 3PZ -0.00008 -0.00129 0.00016 0.00035 0.00020 26 4 H 1S -0.00600 0.00180 -0.00665 -0.01459 0.00842 27 2S -0.00317 0.00484 -0.00494 -0.01083 0.00626 28 3PX 0.00047 0.00006 0.00006 0.00012 -0.00052 29 3PY 0.00004 -0.00004 -0.00024 -0.00052 -0.00048 30 3PZ -0.00008 -0.00129 -0.00016 -0.00035 0.00020 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.13364 0.09863 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 -0.03341 -0.00476 0.00015 -0.00342 23 3PX 0.00021 -0.00251 -0.00005 -0.00049 -0.00007 24 3PY 0.00752 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 -0.03341 0.00476 0.00015 -0.00342 28 3PX -0.00021 0.00251 -0.00005 0.00049 0.00007 29 3PY 0.00752 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 0.21140 22 2S 0.13364 0.09863 23 3PX 0.00861 0.00373 0.00069 24 3PY 0.00497 0.00215 0.00020 0.00046 25 3PZ 0.00336 0.00091 0.00014 0.00008 0.00064 26 4 H 1S -0.02787 -0.04410 0.00662 -0.00358 -0.00246 27 2S -0.04410 -0.03341 0.00225 -0.00420 -0.00342 28 3PX -0.00662 -0.00225 -0.00068 -0.00013 -0.00009 29 3PY -0.00358 -0.00420 0.00013 0.00015 -0.00013 30 3PZ -0.00246 -0.00342 0.00009 -0.00013 0.00050 26 27 28 29 30 26 4 H 1S 0.21140 27 2S 0.13364 0.09863 28 3PX -0.00861 -0.00373 0.00069 29 3PY 0.00497 0.00215 -0.00020 0.00046 30 3PZ 0.00336 0.00091 -0.00014 0.00008 0.00064 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.06299 2 2S -0.02721 0.39980 3 2PX 0.00000 0.00000 0.45843 4 2PY 0.00000 0.00000 0.00000 0.45843 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.63525 6 3S -0.03634 0.35435 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 0.26543 10 4XX -0.00066 -0.00393 0.00000 0.00000 0.00000 11 4YY -0.00066 -0.00393 0.00000 0.00000 0.00000 12 4ZZ -0.00030 -0.01376 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00165 0.02603 0.00000 0.08073 0.01324 17 2S 0.00014 -0.00249 0.00000 0.03604 0.00622 18 3PX 0.00000 0.00000 0.00185 0.00000 0.00000 19 3PY -0.00034 0.00408 0.00000 0.00205 0.00164 20 3PZ -0.00009 0.00117 0.00000 0.00125 0.00107 21 3 H 1S -0.00165 0.02603 0.06055 0.02018 0.01324 22 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 23 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 24 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 25 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 26 4 H 1S -0.00165 0.02603 0.06055 0.02018 0.01324 27 2S 0.00014 -0.00249 0.02703 0.00901 0.00622 28 3PX -0.00026 0.00306 0.00037 0.00163 0.00123 29 3PY -0.00009 0.00102 0.00163 0.00027 0.00041 30 3PZ -0.00009 0.00117 0.00094 0.00031 0.00107 6 7 8 9 10 6 3S 0.58863 7 3PX 0.00000 0.10621 8 3PY 0.00000 0.00000 0.10621 9 3PZ 0.00000 0.00000 0.00000 0.41437 10 4XX -0.00308 0.00000 0.00000 0.00000 0.00054 11 4YY -0.00308 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.02373 0.00000 0.00000 0.00000 0.00003 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03035 0.00000 0.06631 0.01593 -0.00134 17 2S -0.02294 0.00000 0.04787 0.01370 -0.00213 18 3PX 0.00000 0.00145 0.00000 0.00000 0.00000 19 3PY 0.00239 0.00000 0.00009 0.00064 -0.00006 20 3PZ 0.00128 0.00000 0.00036 0.00263 -0.00001 21 3 H 1S 0.03035 0.04973 0.01658 0.01593 0.00025 22 2S -0.02294 0.03590 0.01197 0.01370 0.00076 23 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 24 3PY 0.00060 0.00047 0.00064 0.00016 -0.00009 25 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 26 4 H 1S 0.03035 0.04973 0.01658 0.01593 0.00025 27 2S -0.02294 0.03590 0.01197 0.01370 0.00076 28 3PX 0.00179 -0.00004 0.00047 0.00048 -0.00001 29 3PY 0.00060 0.00047 0.00064 0.00016 -0.00009 30 3PZ 0.00128 0.00027 0.00009 0.00263 0.00002 11 12 13 14 15 11 4YY 0.00054 12 4ZZ 0.00003 0.00319 13 4XY 0.00000 0.00000 0.00037 14 4XZ 0.00000 0.00000 0.00000 0.00178 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00178 16 2 H 1S 0.00181 0.00036 0.00000 0.00000 0.00386 17 2S 0.00188 0.00188 0.00000 0.00000 0.00059 18 3PX 0.00000 0.00000 -0.00011 0.00011 0.00000 19 3PY -0.00004 -0.00002 0.00000 0.00000 0.00011 20 3PZ 0.00005 0.00008 0.00000 0.00000 -0.00006 21 3 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 22 2S -0.00125 0.00188 0.00024 0.00044 0.00015 23 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 24 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 25 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 26 4 H 1S -0.00133 0.00036 0.00156 0.00290 0.00097 27 2S -0.00125 0.00188 0.00024 0.00044 0.00015 28 3PX -0.00011 -0.00001 0.00001 0.00002 0.00009 29 3PY 0.00000 0.00000 -0.00002 0.00009 0.00002 30 3PZ -0.00001 0.00008 0.00003 -0.00005 -0.00002 16 17 18 19 20 16 2 H 1S 0.21140 17 2S 0.08798 0.09863 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 0.21140 22 2S 0.08798 0.09863 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 0.21140 27 2S 0.08798 0.09863 28 3PX 0.00000 0.00000 0.00069 29 3PY 0.00000 0.00000 0.00000 0.00046 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00064 Gross orbital populations: 1 1 1 N 1S 1.99198 2 2S 0.79170 3 2PX 0.75589 4 2PY 0.75589 5 2PZ 0.96719 6 3S 0.90999 7 3PX 0.39492 8 3PY 0.39492 9 3PZ 0.77850 10 4XX -0.00879 11 4YY -0.00879 12 4ZZ -0.02764 13 4XY 0.00389 14 4XZ 0.00869 15 4YZ 0.00869 16 2 H 1S 0.51675 17 2S 0.21974 18 3PX 0.00448 19 3PY 0.01165 20 3PZ 0.00837 21 3 H 1S 0.51675 22 2S 0.21974 23 3PX 0.00986 24 3PY 0.00627 25 3PZ 0.00837 26 4 H 1S 0.51675 27 2S 0.21974 28 3PX 0.00986 29 3PY 0.00627 30 3PZ 0.00837 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703194 0.337946 0.337946 0.337946 2 H 0.337946 0.487770 -0.032363 -0.032363 3 H 0.337946 -0.032363 0.487770 -0.032363 4 H 0.337946 -0.032363 -0.032363 0.487770 Mulliken charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390994 2 H 0.130332 3 H 0.130331 4 H 0.130331 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2394 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8463 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7228 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8546 YY= 0.8546 ZZ= -1.7092 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7692 ZZZ= -1.6137 XYY= 0.0000 XXY= -0.7692 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7173 YYYY= -9.7173 ZZZZ= -9.7136 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2391 XXZZ= -3.2739 YYZZ= -3.2739 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189346889818D+01 E-N=-1.556662443743D+02 KE= 5.604541722074D+01 Symmetry A' KE= 5.342536548061D+01 Symmetry A" KE= 2.620051740131D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.305705 21.960796 2 (A1)--O -0.844619 1.812535 3 (E)--O -0.450276 1.310026 4 (E)--O -0.450276 1.310026 5 (A1)--O -0.253168 1.629327 6 (A1)--V 0.079831 1.024230 7 (E)--V 0.169200 1.055161 8 (E)--V 0.169200 1.055161 9 (E)--V 0.678530 1.653242 10 (E)--V 0.678530 1.653242 11 (A1)--V 0.714369 2.708010 12 (E)--V 0.875507 2.900579 13 (E)--V 0.875507 2.900579 14 (A1)--V 0.885424 2.591825 15 (A1)--V 1.133685 2.047976 16 (E)--V 1.418796 2.413180 17 (E)--V 1.418796 2.413180 18 (A1)--V 1.830480 2.869765 19 (A2)--V 2.093693 2.922514 20 (E)--V 2.242067 3.248044 21 (E)--V 2.242067 3.248044 22 (E)--V 2.346315 3.392614 23 (E)--V 2.346315 3.392614 24 (A1)--V 2.792387 3.726529 25 (E)--V 2.950535 3.924365 26 (E)--V 2.950535 3.924365 27 (A1)--V 3.198301 5.750953 28 (E)--V 3.428818 5.351319 29 (E)--V 3.428818 5.351319 30 (A1)--V 3.904559 8.821369 Total kinetic energy from orbitals= 5.604541722074D+01 Exact polarizability: 9.828 0.000 9.828 0.000 0.000 6.068 Approx polarizability: 11.925 0.000 11.925 0.000 0.000 7.117 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3 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 -14.16813 2 N 1 S Val( 2S) 1.53309 -0.57741 3 N 1 S Ryd( 3S) 0.00043 1.20823 4 N 1 S Ryd( 4S) 0.00000 3.73007 5 N 1 px Val( 2p) 1.37252 -0.16301 6 N 1 px Ryd( 3p) 0.00158 0.77570 7 N 1 py Val( 2p) 1.37252 -0.16301 8 N 1 py Ryd( 3p) 0.00158 0.77570 9 N 1 pz Val( 2p) 1.83296 -0.21388 10 N 1 pz Ryd( 3p) 0.00520 0.73498 11 N 1 dxy Ryd( 3d) 0.00016 2.41111 12 N 1 dxz Ryd( 3d) 0.00163 2.29419 13 N 1 dyz Ryd( 3d) 0.00163 2.29419 14 N 1 dx2y2 Ryd( 3d) 0.00016 2.41111 15 N 1 dz2 Ryd( 3d) 0.00193 2.07964 16 H 2 S Val( 1S) 0.62248 0.13588 17 H 2 S Ryd( 2S) 0.00093 0.57867 18 H 2 px Ryd( 2p) 0.00034 2.31973 19 H 2 py Ryd( 2p) 0.00053 2.93317 20 H 2 pz Ryd( 2p) 0.00066 2.40546 21 H 3 S Val( 1S) 0.62248 0.13588 22 H 3 S Ryd( 2S) 0.00093 0.57867 23 H 3 px Ryd( 2p) 0.00048 2.77981 24 H 3 py Ryd( 2p) 0.00039 2.47309 25 H 3 pz Ryd( 2p) 0.00066 2.40546 26 H 4 S Val( 1S) 0.62248 0.13588 27 H 4 S Ryd( 2S) 0.00093 0.57867 28 H 4 px Ryd( 2p) 0.00048 2.77981 29 H 4 py Ryd( 2p) 0.00039 2.47309 30 H 4 pz Ryd( 2p) 0.00066 2.40546 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -1.12519 1.99982 6.11109 0.01428 8.12519 H 2 0.37506 0.00000 0.62248 0.00246 0.62494 H 3 0.37506 0.00000 0.62248 0.00246 0.62494 H 4 0.37506 0.00000 0.62248 0.00246 0.62494 ======================================================================= * Total * 0.00000 1.99982 7.97853 0.02165 10.00000 Natural Population -------------------------------------------------------- Core 1.99982 ( 99.9908% of 2) Valence 7.97853 ( 99.7316% of 8) Natural Minimal Basis 9.97835 ( 99.7835% of 10) Natural Rydberg Basis 0.02165 ( 0.2165% 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( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.0000 0.0000 0.8155 0.0276 -0.2910 0.0052 0.0000 0.0000 -0.0281 -0.0087 0.0013 ( 31.17%) 0.5583* H 2 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0000 -0.0289 0.0072 2. (1.99909) BD ( 1) N 1 - H 3 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 -0.7062 -0.0239 -0.4077 -0.0138 -0.2910 0.0052 0.0076 0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 3 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 0.0250 0.0145 0.0072 3. (1.99909) BD ( 1) N 1 - H 4 ( 68.83%) 0.8297* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) 0.0001 0.4986 0.0059 0.0000 0.7062 0.0239 -0.4077 -0.0138 -0.2910 0.0052 -0.0076 -0.0243 0.0140 0.0044 0.0013 ( 31.17%) 0.5583* H 4 s( 99.91%)p 0.00( 0.09%) 0.9996 0.0000 -0.0250 0.0145 0.0072 4. (1.99982) CR ( 1) N 1 s(100.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99721) LP ( 1) N 1 s( 25.38%)p 2.94( 74.52%)d 0.00( 0.10%) 0.0001 0.5037 -0.0120 0.0000 0.0000 0.0000 0.0000 0.0000 0.8618 -0.0505 0.0000 0.0000 0.0000 0.0000 -0.0310 6. (0.00000) RY*( 1) N 1 s( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 10. (0.00000) RY*( 5) N 1 s( 0.03%)p99.99( 99.97%)d 0.01( 0.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 15. (0.00000) RY*(10) N 1 s( 0.02%)p 4.21( 0.08%)d99.99( 99.90%) 16. (0.00112) RY*( 1) H 2 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0000 0.0018 -0.5219 17. (0.00045) RY*( 2) H 2 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.0000 0.1500 0.8435 18. (0.00034) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0000 0.0000 19. (0.00000) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 20. (0.00112) RY*( 1) H 3 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 -0.0015 -0.0009 -0.5219 21. (0.00045) RY*( 2) H 3 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 -0.1299 -0.0750 0.8435 22. (0.00034) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5000 0.8660 0.0000 23. (0.00000) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 24. (0.00112) RY*( 1) H 4 s( 72.77%)p 0.37( 27.23%) 0.0038 0.8530 0.0015 -0.0009 -0.5219 25. (0.00045) RY*( 2) H 4 s( 26.60%)p 2.76( 73.40%) -0.0017 0.5157 0.1299 -0.0750 0.8435 26. (0.00034) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.5000 0.8660 0.0000 27. (0.00000) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 28. (0.00000) BD*( 1) N 1 - H 2 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 2 s( 99.91%)p 0.00( 0.09%) 29. (0.00000) BD*( 1) N 1 - H 3 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 3 s( 99.91%)p 0.00( 0.09%) 30. (0.00000) BD*( 1) N 1 - H 4 ( 31.17%) 0.5583* N 1 s( 24.86%)p 3.02( 75.05%)d 0.00( 0.09%) ( 68.83%) -0.8297* H 4 s( 99.91%)p 0.00( 0.09%) NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) N 1 - H 2 113.0 90.0 108.7 90.0 4.3 -- -- -- 2. BD ( 1) N 1 - H 3 113.0 210.0 108.7 210.0 4.3 -- -- -- 3. BD ( 1) N 1 - H 4 113.0 330.0 108.7 330.0 4.3 -- -- -- 5. LP ( 1) N 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 5. LP ( 1) N 1 / 16. RY*( 1) H 2 1.01 1.43 0.034 5. LP ( 1) N 1 / 17. RY*( 2) H 2 0.67 2.17 0.034 5. LP ( 1) N 1 / 20. RY*( 1) H 3 1.01 1.43 0.034 5. LP ( 1) N 1 / 21. RY*( 2) H 3 0.67 2.17 0.034 5. LP ( 1) N 1 / 24. RY*( 1) H 4 1.01 1.43 0.034 5. LP ( 1) N 1 / 25. RY*( 2) H 4 0.67 2.17 0.034 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H3N) 1. BD ( 1) N 1 - H 2 1.99909 -0.60413 2. BD ( 1) N 1 - H 3 1.99909 -0.60413 3. BD ( 1) N 1 - H 4 1.99909 -0.60413 4. CR ( 1) N 1 1.99982 -14.16773 5. LP ( 1) N 1 1.99721 -0.31757 16(v),20(v),24(v),17(v) 21(v),25(v) 6. RY*( 1) N 1 0.00000 1.20787 7. RY*( 2) N 1 0.00000 3.73007 8. RY*( 3) N 1 0.00000 0.77343 9. RY*( 4) N 1 0.00000 0.77343 10. RY*( 5) N 1 0.00000 0.73750 11. RY*( 6) N 1 0.00000 2.40908 12. RY*( 7) N 1 0.00000 2.29052 13. RY*( 8) N 1 0.00000 2.29030 14. RY*( 9) N 1 0.00000 2.40931 15. RY*( 10) N 1 0.00000 2.08106 16. RY*( 1) H 2 0.00112 1.11334 17. RY*( 2) H 2 0.00045 1.84836 18. RY*( 3) H 2 0.00034 2.31973 19. RY*( 4) H 2 0.00000 2.94698 20. RY*( 1) H 3 0.00112 1.11334 21. RY*( 2) H 3 0.00045 1.84836 22. RY*( 3) H 3 0.00034 2.31973 23. RY*( 4) H 3 0.00000 2.94698 24. RY*( 1) H 4 0.00112 1.11334 25. RY*( 2) H 4 0.00045 1.84836 26. RY*( 3) H 4 0.00034 2.31973 27. RY*( 4) H 4 0.00000 2.94698 28. BD*( 1) N 1 - H 2 0.00000 0.48603 29. BD*( 1) N 1 - H 3 0.00000 0.48603 30. BD*( 1) N 1 - H 4 0.00000 0.48603 ------------------------------- 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 --- -0.0025 -0.0019 -0.0016 32.9877 32.9878 33.3819 Low frequencies --- 1089.6540 1694.0484 1694.0484 Diagonal vibrational polarizability: 0.1276707 0.1276712 3.2980014 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1089.6540 1694.0484 1694.0484 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8255 1.7998 1.7998 IR Inten -- 145.4055 13.5543 13.5544 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 -- 3460.3171 3588.8744 3588.8744 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2468 8.2591 8.2591 IR Inten -- 1.0615 0.2712 0.2712 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 -- 6.14519 6.14519 9.48505 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09457 14.09457 9.13162 Rotational constants (GHZ): 293.68359 293.68359 190.27225 Zero-point vibrational energy 90412.7 (Joules/Mol) 21.60914 (Kcal/Mol) Vibrational temperatures: 1567.77 2437.35 2437.35 4978.62 5163.58 (Kelvin) 5163.58 Zero-point correction= 0.034436 (Hartree/Particle) Thermal correction to Energy= 0.037299 Thermal correction to Enthalpy= 0.038243 Thermal correction to Gibbs Free Energy= 0.016397 Sum of electronic and zero-point Energies= -56.523332 Sum of electronic and thermal Energies= -56.520469 Sum of electronic and thermal Enthalpies= -56.519525 Sum of electronic and thermal Free Energies= -56.541372 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.406 6.325 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.628 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.286973D-07 -7.542158 -17.366461 Total V=0 0.198352D+09 8.297436 19.105552 Vib (Bot) 0.145518D-15 -15.837084 -36.466233 Vib (V=0) 0.100580D+01 0.002511 0.005781 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.714135D+02 1.853780 4.268487 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000067178 2 1 0.000000000 0.000077455 -0.000022393 3 1 0.000067078 -0.000038728 -0.000022393 4 1 -0.000067078 -0.000038728 -0.000022393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077455 RMS 0.000044735 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080051 RMS 0.000052973 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 0.44926 R2 -0.00257 0.44926 R3 -0.00257 -0.00257 0.44926 A1 0.00870 0.00870 -0.00722 0.05336 A2 0.02140 -0.00142 0.02397 -0.04151 0.14019 A3 -0.00142 0.02140 0.02397 -0.04151 -0.02111 D1 -0.01807 -0.01807 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14019 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04538 0.15057 0.15952 0.44944 0.45361 Eigenvalues --- 0.45380 Angle between quadratic step and forces= 13.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012421 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.32D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92386 -0.00008 0.00000 -0.00017 -0.00017 1.92368 R2 1.92386 -0.00008 0.00000 -0.00017 -0.00017 1.92368 R3 1.92386 -0.00008 0.00000 -0.00017 -0.00017 1.92368 A1 1.84563 0.00000 0.00000 -0.00004 -0.00004 1.84559 A2 1.84563 -0.00001 0.00000 -0.00004 -0.00004 1.84559 A3 1.84563 -0.00001 0.00000 -0.00004 -0.00004 1.84559 D1 -1.95247 0.00001 0.00000 0.00009 0.00009 -1.95238 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-2.197407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0181 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0181 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.747 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.747 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.747 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8683 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-038|Freq|RB3LYP|6-31G(d,p)|H3N1|YT6718| 11-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||nh3 optimisation||0,1|N,0.,0.,-0.1194202298|H,-0.0000 000025,-0.9372763727,0.2780244086|H,-0.8117051479,0.4686381886,0.27802 44086|H,0.8117051504,0.4686381842,0.2780244086||Version=EM64W-G09RevD. 01|State=1-A1|HF=-56.5577687|RMSD=1.260e-010|RMSF=4.474e-005|ZeroPoint =0.0344364|Thermal=0.0372992|Dipole=0.,0.,0.7264042|DipoleDeriv=-0.308 7762,0.,0.,0.,-0.3087775,0.0000009,0.,0.0000014,-0.5554287,0.1613044,0 .,0.,0.,0.0445475,0.0937718,0.,0.1861234,0.1851428,0.0737363,0.0505575 ,0.0812091,0.0505574,0.1321151,-0.0468861,0.161188,-0.093062,0.1851429 ,0.0737363,-0.0505575,-0.0812091,-0.0505574,0.1321151,-0.0468861,-0.16 1188,-0.093062,0.1851429|Polar=9.8283958,0.,9.8283909,0.,0.0000052,6.0 677126|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63134185,0.,0.63134196,0., -0.00000006,0.22804678,-0.06041165,0.,0.,0.05985150,0.,-0.36048310,0.1 1883873,0.,0.39639583,0.,0.17844901,-0.07601562,0.,-0.14150917,0.07581 305,-0.28546517,0.12993468,0.10291736,0.00028008,-0.00278258,0.0024251 5,0.31225975,0.12993473,-0.13542947,-0.05941935,0.03436904,-0.01795637 ,-0.01846992,-0.14572797,0.14398758,0.15454135,-0.08922449,-0.07601560 ,-0.01478285,0.01133521,0.00010128,-0.12255054,0.07075459,0.07581305,- 0.28546517,-0.12993468,-0.10291736,0.00028008,0.00278258,-0.00242516,- 0.02707460,-0.01857581,-0.01720800,0.31225975,-0.12993473,-0.13542947, -0.05941935,-0.03436904,-0.01795637,-0.01846992,0.01857581,0.00939830, 0.00713472,0.14572797,0.14398758,-0.15454135,-0.08922449,-0.07601560,0 .01478285,0.01133521,0.00010128,0.01720800,0.00713472,0.00010128,0.122 55054,0.07075458,0.07581305||0.,0.,-0.00006718,0.,-0.00007746,0.000022 39,-0.00006708,0.00003873,0.00002239,0.00006708,0.00003873,0.00002239| ||@ EXPERIMENTALISTS THINK SILICON IS REALLY FUN TO USE ITS PLACE IN NOVEL COMPOUNDS IS CERTAIN TO AMUSE THEY SIT ALL DAY IN LABORATORIES MAKING ALL THIS SLUDGE "LOADED WITH THE SILICON THEY SAY", TO ME IT LOOKS LIKE FUDGE. FOR HAPPY THOUGH THEY BE WITH CRUD, I'D LIKE TO KNOW A LITTLE ABOUT THE PI BONDS ON THE EDGE AND SIGMAS IN THE MIDDLE. SO LETS DERIVE A WAVEFUNCTION.....6-31G* USE AN OPTIMAL GEOMETRY AND SEE WHERE ELECTRONS ARE. BUT WHAT OF CORRELATION? ASKS THE WIRY LITTLE SKEPTIC. WE'LL THROW IN PERTURBATION AS AN ELECTRON ANTISEPTIC. AND WHEN THE PROGRAM GIVES US ANSWERS IN THEM WE CAN TRUST SINCE NOBODY CAN MAKE THE STUFF, WE HAVE NO CHOICE, WE MUST. SO THEORY GUYS HAVE GOT IT MADE, IN ROOMS FREE OF POLLUTION. INSTEAD OF PROBLEMS WITH THE REFLUX, THEY HAVE ONLY SOLUTIONS. AND WHEN THE FEDS ANNOUNCE THE LIST OF CARCINOGENIC TERRORS, THE THEORISTS SIT SAFELY AT THEIR TERMINALS FIXING ERRORS. IN OTHER WORDS, EXPERIMENTALISTS WILL LIKELY DIE OF CANCER FROM WORKING HARD YET FRUITLESSLY...TILL THEORY GIVES THE ANSWER. -- THOMAS A. HOLME, 1983 Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 09:40:56 2019.