Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7120. 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 08-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_nh4_optf_pop.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; ---------------- nh4 optimization ---------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 H 0. 0. 1.07 H 0. -1.00881 -0.35667 H -0.87365 0.5044 -0.35667 H 0.87365 0.5044 -0.35667 N 0. 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.07 estimate D2E/DX2 ! ! R2 R(2,5) 1.07 estimate D2E/DX2 ! ! R3 R(3,5) 1.07 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! A1 A(1,5,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,5,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,5,4) 109.4712 estimate D2E/DX2 ! ! A4 A(2,5,3) 109.4712 estimate D2E/DX2 ! ! A5 A(2,5,4) 109.4712 estimate D2E/DX2 ! ! A6 A(3,5,4) 109.4712 estimate D2E/DX2 ! ! D1 D(1,5,3,2) -120.0 estimate D2E/DX2 ! ! D2 D(1,5,4,2) 120.0 estimate D2E/DX2 ! ! D3 D(1,5,4,3) -120.0 estimate D2E/DX2 ! ! D4 D(2,5,4,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 1.070000 2 1 0 0.000000 -1.008806 -0.356667 3 1 0 -0.873651 0.504403 -0.356667 4 1 0 0.873651 0.504403 -0.356667 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747303 0.000000 3 H 1.747303 1.747303 0.000000 4 H 1.747303 1.747303 1.747303 0.000000 5 N 1.070000 1.070000 1.070000 1.070000 0.000000 Stoichiometry H4N(1-) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.617765 0.617765 0.617765 2 1 0 -0.617765 -0.617765 0.617765 3 1 0 -0.617765 0.617765 -0.617765 4 1 0 0.617765 -0.617765 -0.617765 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463770 164.2463770 164.2463770 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 15.6647511198 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 3.25D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 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) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -56.9032322373 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.9910 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.07607 -0.62922 -0.21582 -0.21582 -0.21582 Alpha occ. eigenvalues -- 0.21862 Alpha virt. eigenvalues -- 0.35962 0.35962 0.35962 0.90387 0.90387 Alpha virt. eigenvalues -- 0.90387 1.06229 1.06229 1.06229 1.07952 Alpha virt. eigenvalues -- 1.52779 1.59369 1.59369 2.30107 2.30107 Alpha virt. eigenvalues -- 2.30107 2.37243 2.37243 2.37243 2.90701 Alpha virt. eigenvalues -- 2.90701 2.90701 3.18540 3.18540 3.28482 Alpha virt. eigenvalues -- 3.57183 3.57183 3.57183 4.30602 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.07607 -0.62922 -0.21582 -0.21582 -0.21582 1 1 H 1S 0.00032 0.11397 0.15652 0.15652 0.15652 2 2S -0.00057 0.01503 0.12386 0.12386 0.12386 3 3PX -0.00006 -0.00983 -0.00805 -0.00805 0.00231 4 3PY -0.00006 -0.00983 -0.00805 0.00231 -0.00805 5 3PZ -0.00006 -0.00983 0.00231 -0.00805 -0.00805 6 2 H 1S 0.00032 0.11397 0.15652 -0.15652 -0.15652 7 2S -0.00057 0.01503 0.12386 -0.12386 -0.12386 8 3PX 0.00006 0.00983 0.00805 -0.00805 0.00231 9 3PY 0.00006 0.00983 0.00805 0.00231 -0.00805 10 3PZ -0.00006 -0.00983 0.00231 0.00805 0.00805 11 3 H 1S 0.00032 0.11397 -0.15652 0.15652 -0.15652 12 2S -0.00057 0.01503 -0.12386 0.12386 -0.12386 13 3PX 0.00006 0.00983 -0.00805 0.00805 0.00231 14 3PY -0.00006 -0.00983 0.00805 0.00231 0.00805 15 3PZ 0.00006 0.00983 0.00231 0.00805 -0.00805 16 4 H 1S 0.00032 0.11397 -0.15652 -0.15652 0.15652 17 2S -0.00057 0.01503 -0.12386 -0.12386 0.12386 18 3PX -0.00006 -0.00983 0.00805 0.00805 0.00231 19 3PY 0.00006 0.00983 -0.00805 0.00231 0.00805 20 3PZ 0.00006 0.00983 0.00231 -0.00805 0.00805 21 5 N 1S 0.99247 -0.20593 0.00000 0.00000 0.00000 22 2S 0.03519 0.44108 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.48656 24 2PY 0.00000 0.00000 0.00000 0.48656 0.00000 25 2PZ 0.00000 0.00000 0.48656 0.00000 0.00000 26 3S 0.00530 0.42723 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.25680 28 3PY 0.00000 0.00000 0.00000 0.25680 0.00000 29 3PZ 0.00000 0.00000 0.25680 0.00000 0.00000 30 4XX -0.00881 -0.00779 0.00000 0.00000 0.00000 31 4YY -0.00881 -0.00779 0.00000 0.00000 0.00000 32 4ZZ -0.00881 -0.00779 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.01592 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.01592 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.01592 6 7 8 9 10 (A1)--O (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.21862 0.35962 0.35962 0.35962 0.90387 1 1 H 1S -0.06233 -0.06866 -0.06866 -0.06866 -0.46232 2 2S -0.71916 -0.92970 -0.92970 -0.92970 0.08649 3 3PX -0.00329 -0.00139 0.00381 -0.00139 0.04400 4 3PY -0.00329 0.00381 -0.00139 -0.00139 -0.00909 5 3PZ -0.00329 -0.00139 -0.00139 0.00381 -0.00909 6 2 H 1S -0.06233 0.06866 0.06866 -0.06866 0.46232 7 2S -0.71916 0.92970 0.92970 -0.92970 -0.08649 8 3PX 0.00329 -0.00139 0.00381 0.00139 0.04400 9 3PY 0.00329 0.00381 -0.00139 0.00139 -0.00909 10 3PZ -0.00329 0.00139 0.00139 0.00381 0.00909 11 3 H 1S -0.06233 -0.06866 0.06866 0.06866 0.46232 12 2S -0.71916 -0.92970 0.92970 0.92970 -0.08649 13 3PX 0.00329 0.00139 0.00381 -0.00139 0.04400 14 3PY -0.00329 0.00381 0.00139 0.00139 0.00909 15 3PZ 0.00329 0.00139 -0.00139 0.00381 -0.00909 16 4 H 1S -0.06233 0.06866 -0.06866 0.06866 -0.46232 17 2S -0.71916 0.92970 -0.92970 0.92970 0.08649 18 3PX -0.00329 0.00139 0.00381 0.00139 0.04400 19 3PY 0.00329 0.00381 0.00139 -0.00139 0.00909 20 3PZ 0.00329 -0.00139 0.00139 0.00381 0.00909 21 5 N 1S -0.14556 0.00000 0.00000 0.00000 0.00000 22 2S 0.20205 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.40625 0.00000 -0.41555 24 2PY 0.00000 0.40625 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.40625 0.00000 26 3S 1.85722 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.97786 0.00000 1.08842 28 3PY 0.00000 0.97786 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.97786 0.00000 30 4XX -0.04289 0.00000 0.00000 0.00000 0.00000 31 4YY -0.04289 0.00000 0.00000 0.00000 0.00000 32 4ZZ -0.04289 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 -0.00768 0.00000 34 4XZ 0.00000 -0.00768 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.00768 0.00000 -0.16659 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.90387 0.90387 1.06229 1.06229 1.06229 1 1 H 1S -0.46232 -0.46232 0.31278 0.31278 0.31278 2 2S 0.08649 0.08649 -0.92052 -0.92052 -0.92052 3 3PX -0.00909 -0.00909 0.03272 0.06050 0.06050 4 3PY 0.04400 -0.00909 0.06050 0.03272 0.06050 5 3PZ -0.00909 0.04400 0.06050 0.06050 0.03272 6 2 H 1S 0.46232 -0.46232 -0.31278 -0.31278 0.31278 7 2S -0.08649 0.08649 0.92052 0.92052 -0.92052 8 3PX -0.00909 0.00909 0.03272 0.06050 -0.06050 9 3PY 0.04400 0.00909 0.06050 0.03272 -0.06050 10 3PZ 0.00909 0.04400 -0.06050 -0.06050 0.03272 11 3 H 1S -0.46232 0.46232 -0.31278 0.31278 -0.31278 12 2S 0.08649 -0.08649 0.92052 -0.92052 0.92052 13 3PX 0.00909 -0.00909 0.03272 -0.06050 0.06050 14 3PY 0.04400 0.00909 -0.06050 0.03272 -0.06050 15 3PZ 0.00909 0.04400 0.06050 -0.06050 0.03272 16 4 H 1S 0.46232 0.46232 0.31278 -0.31278 -0.31278 17 2S -0.08649 -0.08649 -0.92052 0.92052 0.92052 18 3PX 0.00909 0.00909 0.03272 -0.06050 -0.06050 19 3PY 0.04400 -0.00909 -0.06050 0.03272 0.06050 20 3PZ -0.00909 0.04400 -0.06050 0.06050 0.03272 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 -0.87657 0.00000 0.00000 24 2PY -0.41555 0.00000 0.00000 -0.87657 0.00000 25 2PZ 0.00000 -0.41555 0.00000 0.00000 -0.87657 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 1.48468 0.00000 0.00000 28 3PY 1.08842 0.00000 0.00000 1.48468 0.00000 29 3PZ 0.00000 1.08842 0.00000 0.00000 1.48468 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 -0.16659 0.00000 0.00000 0.19756 34 4XZ -0.16659 0.00000 0.00000 0.19756 0.00000 35 4YZ 0.00000 0.00000 0.19756 0.00000 0.00000 16 17 18 19 20 (A1)--V (A1)--V (E)--V (E)--V (T1)--V Eigenvalues -- 1.07952 1.52779 1.59369 1.59369 2.30107 1 1 H 1S 0.52665 -0.48506 0.00000 0.00000 0.00000 2 2S -0.60515 -0.56147 0.00000 0.00000 0.00000 3 3PX 0.04642 -0.00607 -0.16604 -0.10364 0.35667 4 3PY 0.04642 -0.00607 0.17278 -0.09197 -0.35667 5 3PZ 0.04642 -0.00607 -0.00674 0.19562 0.00000 6 2 H 1S 0.52665 -0.48506 0.00000 0.00000 0.00000 7 2S -0.60515 -0.56147 0.00000 0.00000 0.00000 8 3PX -0.04642 0.00607 0.16604 0.10364 -0.35667 9 3PY -0.04642 0.00607 -0.17278 0.09197 0.35667 10 3PZ 0.04642 -0.00607 -0.00674 0.19562 0.00000 11 3 H 1S 0.52665 -0.48506 0.00000 0.00000 0.00000 12 2S -0.60515 -0.56147 0.00000 0.00000 0.00000 13 3PX -0.04642 0.00607 0.16604 0.10364 0.35667 14 3PY 0.04642 -0.00607 0.17278 -0.09197 0.35667 15 3PZ -0.04642 0.00607 0.00674 -0.19562 0.00000 16 4 H 1S 0.52665 -0.48506 0.00000 0.00000 0.00000 17 2S -0.60515 -0.56147 0.00000 0.00000 0.00000 18 3PX 0.04642 -0.00607 -0.16604 -0.10364 -0.35667 19 3PY -0.04642 0.00607 -0.17278 0.09197 -0.35667 20 3PZ -0.04642 0.00607 0.00674 -0.19562 0.00000 21 5 N 1S 0.05729 -0.11862 0.00000 0.00000 0.00000 22 2S -0.91447 -1.59996 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 1.74418 4.32434 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.06631 -0.29312 -0.56740 -0.35418 0.00000 31 4YY -0.06631 -0.29312 0.59043 -0.31429 0.00000 32 4ZZ -0.06631 -0.29312 -0.02303 0.66847 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 2.30107 2.30107 2.37243 2.37243 2.37243 1 1 H 1S 0.00000 0.00000 -0.39364 -0.39364 -0.39364 2 2S 0.00000 0.00000 0.05106 0.05106 0.05106 3 3PX 0.35667 0.00000 -0.05667 -0.26101 -0.05667 4 3PY 0.00000 0.35667 -0.26101 -0.05667 -0.05667 5 3PZ -0.35667 -0.35667 -0.05667 -0.05667 -0.26101 6 2 H 1S 0.00000 0.00000 0.39364 0.39364 -0.39364 7 2S 0.00000 0.00000 -0.05106 -0.05106 0.05106 8 3PX 0.35667 0.00000 -0.05667 -0.26101 0.05667 9 3PY 0.00000 0.35667 -0.26101 -0.05667 0.05667 10 3PZ 0.35667 0.35667 0.05667 0.05667 -0.26101 11 3 H 1S 0.00000 0.00000 -0.39364 0.39364 0.39364 12 2S 0.00000 0.00000 0.05106 -0.05106 -0.05106 13 3PX -0.35667 0.00000 0.05667 -0.26101 -0.05667 14 3PY 0.00000 -0.35667 -0.26101 0.05667 0.05667 15 3PZ 0.35667 -0.35667 0.05667 -0.05667 -0.26101 16 4 H 1S 0.00000 0.00000 0.39364 -0.39364 0.39364 17 2S 0.00000 0.00000 -0.05106 0.05106 -0.05106 18 3PX -0.35667 0.00000 0.05667 -0.26101 0.05667 19 3PY 0.00000 -0.35667 -0.26101 0.05667 -0.05667 20 3PZ -0.35667 0.35667 -0.05667 0.05667 -0.26101 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 -0.23185 0.00000 24 2PY 0.00000 0.00000 -0.23185 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 -0.23185 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.67711 0.00000 28 3PY 0.00000 0.00000 0.67711 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.67711 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.71777 34 4XZ 0.00000 0.00000 0.71777 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.71777 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.90701 2.90701 2.90701 3.18540 3.18540 1 1 H 1S -0.01464 -0.01464 -0.01464 0.00000 0.00000 2 2S -0.25714 -0.25714 -0.25714 0.00000 0.00000 3 3PX 0.26894 -0.40941 0.26894 -0.36848 0.21013 4 3PY -0.40941 0.26894 0.26894 0.36622 0.21404 5 3PZ 0.26894 0.26894 -0.40941 0.00226 -0.42418 6 2 H 1S 0.01464 0.01464 -0.01464 0.00000 0.00000 7 2S 0.25714 0.25714 -0.25714 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23 2PX 0.02566 0.01352 -0.00009 0.00126 0.00126 24 2PY 0.02566 0.01352 0.00126 -0.00009 0.00126 25 2PZ 0.02566 0.01352 0.00126 0.00126 -0.00009 26 3S -0.05106 -1.80261 0.00249 0.00249 0.00249 27 3PX 0.02533 0.02003 0.00014 0.00045 0.00045 28 3PY 0.02533 0.02003 0.00045 0.00014 0.00045 29 3PZ 0.02533 0.02003 0.00045 0.00045 0.00014 30 4XX 0.00086 0.02367 0.00000 -0.00009 -0.00009 31 4YY 0.00086 0.02367 -0.00009 0.00000 -0.00009 32 4ZZ 0.00086 0.02367 -0.00009 -0.00009 0.00000 33 4XY 0.00100 0.00018 0.00001 0.00001 -0.00002 34 4XZ 0.00100 0.00018 0.00001 -0.00002 0.00001 35 4YZ 0.00100 0.00018 -0.00002 0.00001 0.00001 11 12 13 14 15 11 3 H 1S 0.18073 12 2S 0.13784 1.12688 13 3PX 0.00000 0.00000 0.00048 14 3PY 0.00000 0.00000 0.00000 0.00048 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 16 4 H 1S -0.00032 0.00855 0.00004 0.00004 0.00000 17 2S 0.00855 0.41685 -0.00029 -0.00029 0.00000 18 3PX 0.00004 -0.00029 0.00000 0.00001 0.00000 19 3PY 0.00004 -0.00029 0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S -0.00076 0.01504 -0.00011 -0.00011 -0.00011 22 2S 0.01694 -0.11140 0.00165 0.00165 0.00165 23 2PX 0.02566 0.01352 -0.00009 0.00126 0.00126 24 2PY 0.02566 0.01352 0.00126 -0.00009 0.00126 25 2PZ 0.02566 0.01352 0.00126 0.00126 -0.00009 26 3S -0.05106 -1.80261 0.00249 0.00249 0.00249 27 3PX 0.02533 0.02003 0.00014 0.00045 0.00045 28 3PY 0.02533 0.02003 0.00045 0.00014 0.00045 29 3PZ 0.02533 0.02003 0.00045 0.00045 0.00014 30 4XX 0.00086 0.02367 0.00000 -0.00009 -0.00009 31 4YY 0.00086 0.02367 -0.00009 0.00000 -0.00009 32 4ZZ 0.00086 0.02367 -0.00009 -0.00009 0.00000 33 4XY 0.00100 0.00018 0.00001 0.00001 -0.00002 34 4XZ 0.00100 0.00018 0.00001 -0.00002 0.00001 35 4YZ 0.00100 0.00018 -0.00002 0.00001 0.00001 16 17 18 19 20 16 4 H 1S 0.18073 17 2S 0.13784 1.12688 18 3PX 0.00000 0.00000 0.00048 19 3PY 0.00000 0.00000 0.00000 0.00048 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 21 5 N 1S -0.00076 0.01504 -0.00011 -0.00011 -0.00011 22 2S 0.01694 -0.11140 0.00165 0.00165 0.00165 23 2PX 0.02566 0.01352 -0.00009 0.00126 0.00126 24 2PY 0.02566 0.01352 0.00126 -0.00009 0.00126 25 2PZ 0.02566 0.01352 0.00126 0.00126 -0.00009 26 3S -0.05106 -1.80261 0.00249 0.00249 0.00249 27 3PX 0.02533 0.02003 0.00014 0.00045 0.00045 28 3PY 0.02533 0.02003 0.00045 0.00014 0.00045 29 3PZ 0.02533 0.02003 0.00045 0.00045 0.00014 30 4XX 0.00086 0.02367 0.00000 -0.00009 -0.00009 31 4YY 0.00086 0.02367 -0.00009 0.00000 -0.00009 32 4ZZ 0.00086 0.02367 -0.00009 -0.00009 0.00000 33 4XY 0.00100 0.00018 0.00001 0.00001 -0.00002 34 4XZ 0.00100 0.00018 0.00001 -0.00002 0.00001 35 4YZ 0.00100 0.00018 -0.00002 0.00001 0.00001 21 22 23 24 25 21 5 N 1S 2.09718 22 2S -0.03792 0.47323 23 2PX 0.00000 0.00000 0.47348 24 2PY 0.00000 0.00000 0.00000 0.47348 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.47348 26 3S -0.12136 0.87459 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12977 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12977 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.12977 30 4XX -0.00009 -0.01579 0.00000 0.00000 0.00000 31 4YY -0.00009 -0.01579 0.00000 0.00000 0.00000 32 4ZZ -0.00009 -0.01579 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 7.26367 27 3PX 0.00000 0.13190 28 3PY 0.00000 0.00000 0.13190 29 3PZ 0.00000 0.00000 0.00000 0.13190 30 4XX -0.11131 0.00000 0.00000 0.00000 0.00396 31 4YY -0.11131 0.00000 0.00000 0.00000 0.00132 32 4ZZ -0.11131 0.00000 0.00000 0.00000 0.00132 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00396 32 4ZZ 0.00132 0.00396 33 4XY 0.00000 0.00000 0.00051 34 4XZ 0.00000 0.00000 0.00000 0.00051 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00051 Gross orbital populations: 1 1 1 H 1S 0.46717 2 2S 0.81246 3 3PX 0.00735 4 3PY 0.00735 5 3PZ 0.00735 6 2 H 1S 0.46717 7 2S 0.81246 8 3PX 0.00735 9 3PY 0.00735 10 3PZ 0.00735 11 3 H 1S 0.46717 12 2S 0.81246 13 3PX 0.00735 14 3PY 0.00735 15 3PZ 0.00735 16 4 H 1S 0.46717 17 2S 0.81246 18 3PX 0.00735 19 3PY 0.00735 20 3PZ 0.00735 21 5 N 1S 1.99347 22 2S 0.90447 23 2PX 0.76971 24 2PY 0.76971 25 2PZ 0.76971 26 3S 0.29819 27 3PX 0.44728 28 3PY 0.44728 29 3PZ 0.44728 30 4XX -0.02320 31 4YY -0.02320 32 4ZZ -0.02320 33 4XY 0.00525 34 4XZ 0.00525 35 4YZ 0.00525 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 1.584743 0.432675 0.432675 0.432675 -1.581085 2 H 0.432675 1.584743 0.432675 0.432675 -1.581085 3 H 0.432675 0.432675 1.584743 0.432675 -1.581085 4 H 0.432675 0.432675 0.432675 1.584743 -1.581085 5 N -1.581085 -1.581085 -1.581085 -1.581085 13.117602 Mulliken charges: 1 1 H -0.301684 2 H -0.301684 3 H -0.301684 4 H -0.301684 5 N 0.206737 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N -1.000000 Electronic spatial extent (au): = 52.5283 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2186 YY= -16.2186 ZZ= -16.2186 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.1656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.8564 YYYY= -38.8564 ZZZZ= -38.8564 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.6194 XXZZ= -13.6194 YYZZ= -13.6194 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.566475111980D+01 E-N=-1.673041572575D+02 KE= 5.741894038754D+01 Symmetry A KE= 4.970681571960D+01 Symmetry B1 KE= 2.570708222646D+00 Symmetry B2 KE= 2.570708222646D+00 Symmetry B3 KE= 2.570708222646D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.076066 21.949221 2 (A1)--O -0.629224 1.845876 3 (T2)--O -0.215821 1.285354 4 (T2)--O -0.215821 1.285354 5 (T2)--O -0.215821 1.285354 6 (A1)--O 0.218615 1.058311 7 (T2)--V 0.359621 1.037115 8 (T2)--V 0.359621 1.037115 9 (T2)--V 0.359621 1.037115 10 (T2)--V 0.903870 1.728425 11 (T2)--V 0.903870 1.728425 12 (T2)--V 0.903870 1.728425 13 (T2)--V 1.062291 2.861895 14 (T2)--V 1.062291 2.861895 15 (T2)--V 1.062291 2.861895 16 (A1)--V 1.079521 2.614237 17 (A1)--V 1.527795 2.166574 18 (E)--V 1.593691 2.353603 19 (E)--V 1.593691 2.353603 20 (T1)--V 2.301071 2.850132 21 (T1)--V 2.301071 2.850132 22 (T1)--V 2.301071 2.850132 23 (T2)--V 2.372434 3.308325 24 (T2)--V 2.372434 3.308325 25 (T2)--V 2.372434 3.308325 26 (T2)--V 2.907010 3.522701 27 (T2)--V 2.907010 3.522701 28 (T2)--V 2.907010 3.522701 29 (E)--V 3.185404 3.948957 30 (E)--V 3.185404 3.948957 31 (A1)--V 3.284820 5.380892 32 (T2)--V 3.571834 5.041789 33 (T2)--V 3.571834 5.041789 34 (T2)--V 3.571834 5.041789 35 (A1)--V 4.306022 9.045130 Total kinetic energy from orbitals= 5.741894038754D+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: nh4 optimization Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.86749 0.19380 2 H 1 S Ryd( 2S) 0.06005 1.01151 3 H 1 px Ryd( 2p) 0.00024 2.91544 4 H 1 py Ryd( 2p) 0.00024 2.91544 5 H 1 pz Ryd( 2p) 0.00024 2.91544 6 H 2 S Val( 1S) 0.86749 0.19380 7 H 2 S Ryd( 2S) 0.06005 1.01151 8 H 2 px Ryd( 2p) 0.00024 2.91544 9 H 2 py Ryd( 2p) 0.00024 2.91544 10 H 2 pz Ryd( 2p) 0.00024 2.91544 11 H 3 S Val( 1S) 0.86749 0.19380 12 H 3 S Ryd( 2S) 0.06005 1.01151 13 H 3 px Ryd( 2p) 0.00024 2.91544 14 H 3 py Ryd( 2p) 0.00024 2.91544 15 H 3 pz Ryd( 2p) 0.00024 2.91544 16 H 4 S Val( 1S) 0.86749 0.19380 17 H 4 S Ryd( 2S) 0.06005 1.01151 18 H 4 px Ryd( 2p) 0.00024 2.91544 19 H 4 py Ryd( 2p) 0.00024 2.91544 20 H 4 pz Ryd( 2p) 0.00024 2.91544 21 N 5 S Cor( 1S) 2.00000 -14.00462 22 N 5 S Val( 2S) 1.89694 -0.31545 23 N 5 S Ryd( 3S) 0.06937 1.41743 24 N 5 S Ryd( 4S) 0.00000 4.09158 25 N 5 px Val( 2p) 1.43845 0.00690 26 N 5 px Ryd( 3p) 0.00000 0.99583 27 N 5 py Val( 2p) 1.43845 0.00690 28 N 5 py Ryd( 3p) 0.00000 0.99583 29 N 5 pz Val( 2p) 1.43845 0.00690 30 N 5 pz Ryd( 3p) 0.00000 0.99583 31 N 5 dxy Ryd( 3d) 0.00178 2.43559 32 N 5 dxz Ryd( 3d) 0.00178 2.43559 33 N 5 dyz Ryd( 3d) 0.00178 2.43559 34 N 5 dx2y2 Ryd( 3d) 0.00000 1.87311 35 N 5 dz2 Ryd( 3d) 0.00000 1.87311 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.07175 0.00000 0.86749 0.06077 0.92825 H 2 0.07175 0.00000 0.86749 0.06077 0.92825 H 3 0.07175 0.00000 0.86749 0.06077 0.92825 H 4 0.07175 0.00000 0.86749 0.06077 0.92825 N 5 -1.28699 2.00000 6.21229 0.07470 8.28699 ======================================================================= * Total * -1.00000 2.00000 9.68224 0.31777 12.00000 Natural Population -------------------------------------------------------- Core 2.00000 ( 99.9998% of 2) Valence 9.68224 ( 96.8224% of 10) Natural Minimal Basis 11.68223 ( 97.3519% of 12) Natural Rydberg Basis 0.31777 ( 2.6481% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.87)2S( 0.06) H 2 1S( 0.87)2S( 0.06) H 3 1S( 0.87)2S( 0.06) H 4 1S( 0.87)2S( 0.06) N 5 [core]2S( 1.90)2p( 4.32)3S( 0.07)3d( 0.01) 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 10.47332 1.52668 1 5 0 0 5 5 0.14 2(2) 1.90 10.47332 1.52668 1 5 0 0 5 5 0.14 3(1) 1.80 10.87672 1.12328 1 4 0 1 4 4 0.14 4(2) 1.80 10.87672 1.12328 1 4 0 1 4 4 0.14 5(1) 1.70 10.87672 1.12328 1 4 0 1 0 4 0.14 6(2) 1.70 10.87672 1.12328 1 4 0 1 0 4 0.14 7(1) 1.60 10.87672 1.12328 1 4 0 1 0 4 0.14 8(2) 1.60 10.87672 1.12328 1 4 0 1 0 4 0.14 9(1) 1.50 10.87672 1.12328 1 4 0 1 0 4 0.14 10(2) 1.50 10.87672 1.12328 1 4 0 1 0 4 0.14 11(1) 1.80 10.87672 1.12328 1 4 0 1 4 4 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 8.87673 ( 88.767% of 10) ================== ============================ Total Lewis 10.87672 ( 90.639% of 12) ----------------------------------------------------- Valence non-Lewis 0.83342 ( 6.945% of 12) Rydberg non-Lewis 0.28986 ( 2.416% of 12) ================== ============================ Total non-Lewis 1.12328 ( 9.361% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.74577) BD ( 1) H 1 - N 5 ( 42.11%) 0.6489* H 1 s( 99.96%)p 0.00( 0.04%) 0.9923 0.1220 -0.0116 -0.0116 -0.0116 ( 57.89%) 0.7608* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.0212 -0.4996 0.0000 0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0176 0.0176 0.0176 0.0000 0.0000 2. (1.74577) BD ( 1) H 2 - N 5 ( 42.11%) 0.6489* H 2 s( 99.96%)p 0.00( 0.04%) -0.9923 -0.1220 -0.0116 -0.0116 0.0116 ( 57.89%) 0.7608* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.0212 0.4996 0.0000 0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0176 0.0176 0.0176 0.0000 0.0000 3. (1.74577) BD ( 1) H 3 - N 5 ( 42.11%) 0.6489* H 3 s( 99.96%)p 0.00( 0.04%) -0.9923 -0.1220 -0.0116 0.0116 -0.0116 ( 57.89%) 0.7608* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.0212 0.4996 0.0000 0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0176 -0.0176 0.0176 0.0000 0.0000 4. (1.74577) BD ( 1) H 4 - N 5 ( 42.11%) 0.6489* H 4 s( 99.96%)p 0.00( 0.04%) 0.9923 0.1220 -0.0116 0.0116 0.0116 ( 57.89%) 0.7608* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.0212 -0.4996 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0176 -0.0176 0.0176 0.0000 0.0000 5. (2.00000) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.89366) LP ( 1) N 5 s(100.00%) 0.0000 0.9991 0.0424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.07211) RY*( 1) H 1 s( 99.95%)p 0.00( 0.05%) -0.1225 0.9922 -0.0124 -0.0124 -0.0124 8. (0.00016) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4083 0.8165 -0.4082 9. (0.00016) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.7071 0.0000 0.7071 10. (0.00004) RY*( 4) H 1 s( 0.09%)p99.99( 99.91%) 11. (0.07211) RY*( 1) H 2 s( 99.95%)p 0.00( 0.05%) -0.1225 0.9922 0.0124 0.0124 -0.0124 12. (0.00016) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4083 0.8165 0.4082 13. (0.00016) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.0000 0.7071 14. (0.00004) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 15. (0.07211) RY*( 1) H 3 s( 99.95%)p 0.00( 0.05%) -0.1225 0.9922 0.0124 -0.0124 0.0124 16. (0.00016) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4083 0.8165 0.4082 17. (0.00016) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.7071 0.0000 0.7071 18. (0.00004) RY*( 4) H 3 s( 0.09%)p99.99( 99.91%) 19. (0.07211) RY*( 1) H 4 s( 99.95%)p 0.00( 0.05%) -0.1225 0.9922 -0.0124 0.0124 0.0124 20. (0.00016) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4083 0.8165 -0.4082 21. (0.00016) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.0000 0.7071 22. (0.00004) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 23. (0.00000) RY*( 1) N 5 s(100.00%) 24. (0.00000) RY*( 2) N 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 3) N 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) N 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) N 5 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 28. (0.00000) RY*( 6) N 5 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 29. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 30. (0.00000) RY*( 8) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 9) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.20835) BD*( 1) H 1 - N 5 ( 57.89%) 0.7608* H 1 s( 99.96%)p 0.00( 0.04%) 0.9923 0.1220 -0.0116 -0.0116 -0.0116 ( 42.11%) -0.6489* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.0212 -0.4996 0.0000 0.4997 0.0000 0.4997 0.0000 0.4997 0.0000 0.0176 0.0176 0.0176 0.0000 0.0000 33. (0.20835) BD*( 1) H 2 - N 5 ( 57.89%) 0.7608* H 2 s( 99.96%)p 0.00( 0.04%) -0.9923 -0.1220 -0.0116 -0.0116 0.0116 ( 42.11%) -0.6489* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.0212 0.4996 0.0000 0.4997 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.0176 0.0176 0.0176 0.0000 0.0000 34. (0.20835) BD*( 1) H 3 - N 5 ( 57.89%) 0.7608* H 3 s( 99.96%)p 0.00( 0.04%) -0.9923 -0.1220 -0.0116 0.0116 -0.0116 ( 42.11%) -0.6489* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 -0.0212 0.4996 0.0000 0.4997 0.0000 -0.4997 0.0000 0.4997 0.0000 0.0176 -0.0176 0.0176 0.0000 0.0000 35. (0.20835) BD*( 1) H 4 - N 5 ( 57.89%) 0.7608* H 4 s( 99.96%)p 0.00( 0.04%) 0.9923 0.1220 -0.0116 0.0116 0.0116 ( 42.11%) -0.6489* N 5 s( 25.00%)p 3.00( 74.91%)d 0.00( 0.09%) 0.0000 0.0212 -0.4996 0.0000 0.4997 0.0000 -0.4997 0.0000 -0.4997 0.0000 -0.0176 -0.0176 0.0176 0.0000 0.0000 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) H 1 - N 5 125.3 225.0 -- -- -- 125.3 225.0 180.0 2. BD ( 1) H 2 - N 5 125.3 45.0 -- -- -- 125.3 45.0 180.0 3. BD ( 1) H 3 - N 5 54.7 315.0 -- -- -- 54.7 315.0 180.0 4. BD ( 1) H 4 - N 5 54.7 135.0 -- -- -- 54.7 135.0 180.0 32. BD*( 1) H 1 - N 5 125.3 225.0 -- -- -- 125.3 225.0 180.0 33. BD*( 1) H 2 - N 5 125.3 45.0 -- -- -- 125.3 45.0 180.0 34. BD*( 1) H 3 - N 5 54.7 315.0 -- -- -- 54.7 315.0 180.0 35. BD*( 1) H 4 - N 5 54.7 135.0 -- -- -- 54.7 135.0 180.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 5 / 7. RY*( 1) H 1 5.47 0.99 0.069 1. BD ( 1) H 1 - N 5 / 11. RY*( 1) H 2 6.74 0.99 0.076 1. BD ( 1) H 1 - N 5 / 15. RY*( 1) H 3 6.74 0.99 0.076 1. BD ( 1) H 1 - N 5 / 19. RY*( 1) H 4 6.74 0.99 0.076 1. BD ( 1) H 1 - N 5 / 32. BD*( 1) H 1 - N 5 23.47 0.62 0.109 1. BD ( 1) H 1 - N 5 / 33. BD*( 1) H 2 - N 5 84.95 0.62 0.207 1. BD ( 1) H 1 - N 5 / 34. BD*( 1) H 3 - N 5 84.95 0.62 0.207 1. BD ( 1) H 1 - N 5 / 35. BD*( 1) H 4 - N 5 84.95 0.62 0.207 2. BD ( 1) H 2 - N 5 / 7. RY*( 1) H 1 6.74 0.99 0.076 2. BD ( 1) H 2 - N 5 / 11. RY*( 1) H 2 5.47 0.99 0.069 2. BD ( 1) H 2 - N 5 / 15. RY*( 1) H 3 6.74 0.99 0.076 2. BD ( 1) H 2 - N 5 / 19. RY*( 1) H 4 6.74 0.99 0.076 2. BD ( 1) H 2 - N 5 / 32. BD*( 1) H 1 - N 5 84.95 0.62 0.207 2. BD ( 1) H 2 - N 5 / 33. BD*( 1) H 2 - N 5 23.47 0.62 0.109 2. BD ( 1) H 2 - N 5 / 34. BD*( 1) H 3 - N 5 84.95 0.62 0.207 2. BD ( 1) H 2 - N 5 / 35. BD*( 1) H 4 - N 5 84.95 0.62 0.207 3. BD ( 1) H 3 - N 5 / 7. RY*( 1) H 1 6.74 0.99 0.076 3. BD ( 1) H 3 - N 5 / 11. RY*( 1) H 2 6.74 0.99 0.076 3. BD ( 1) H 3 - N 5 / 15. RY*( 1) H 3 5.47 0.99 0.069 3. BD ( 1) H 3 - N 5 / 19. RY*( 1) H 4 6.74 0.99 0.076 3. BD ( 1) H 3 - N 5 / 32. BD*( 1) H 1 - N 5 84.95 0.62 0.207 3. BD ( 1) H 3 - N 5 / 33. BD*( 1) H 2 - N 5 84.95 0.62 0.207 3. BD ( 1) H 3 - N 5 / 34. BD*( 1) H 3 - N 5 23.47 0.62 0.109 3. BD ( 1) H 3 - N 5 / 35. BD*( 1) H 4 - N 5 84.95 0.62 0.207 4. BD ( 1) H 4 - N 5 / 7. RY*( 1) H 1 6.74 0.99 0.076 4. BD ( 1) H 4 - N 5 / 11. RY*( 1) H 2 6.74 0.99 0.076 4. BD ( 1) H 4 - N 5 / 15. RY*( 1) H 3 6.74 0.99 0.076 4. BD ( 1) H 4 - N 5 / 19. RY*( 1) H 4 5.47 0.99 0.069 4. BD ( 1) H 4 - N 5 / 32. BD*( 1) H 1 - N 5 84.95 0.62 0.207 4. BD ( 1) H 4 - N 5 / 33. BD*( 1) H 2 - N 5 84.95 0.62 0.207 4. BD ( 1) H 4 - N 5 / 34. BD*( 1) H 3 - N 5 84.95 0.62 0.207 4. BD ( 1) H 4 - N 5 / 35. BD*( 1) H 4 - N 5 23.47 0.62 0.109 5. CR ( 1) N 5 / 32. BD*( 1) H 1 - N 5 4.95 14.61 0.254 5. CR ( 1) N 5 / 33. BD*( 1) H 2 - N 5 4.95 14.61 0.254 5. CR ( 1) N 5 / 34. BD*( 1) H 3 - N 5 4.95 14.61 0.254 5. CR ( 1) N 5 / 35. BD*( 1) H 4 - N 5 4.95 14.61 0.254 6. LP ( 1) N 5 / 7. RY*( 1) H 1 12.11 1.28 0.112 6. LP ( 1) N 5 / 10. RY*( 4) H 1 0.67 3.72 0.046 6. LP ( 1) N 5 / 11. RY*( 1) H 2 12.11 1.28 0.112 6. LP ( 1) N 5 / 14. RY*( 4) H 2 0.67 3.72 0.046 6. LP ( 1) N 5 / 15. RY*( 1) H 3 12.11 1.28 0.112 6. LP ( 1) N 5 / 18. RY*( 4) H 3 0.67 3.72 0.046 6. LP ( 1) N 5 / 19. RY*( 1) H 4 12.11 1.28 0.112 6. LP ( 1) N 5 / 22. RY*( 4) H 4 0.67 3.72 0.046 6. LP ( 1) N 5 / 32. BD*( 1) H 1 - N 5 19.58 0.91 0.123 6. LP ( 1) N 5 / 33. BD*( 1) H 2 - N 5 19.58 0.91 0.123 6. LP ( 1) N 5 / 34. BD*( 1) H 3 - N 5 19.58 0.91 0.123 6. LP ( 1) N 5 / 35. BD*( 1) H 4 - N 5 19.58 0.91 0.123 32. BD*( 1) H 1 - N 5 / 7. RY*( 1) H 1 29.32 0.37 0.247 32. BD*( 1) H 1 - N 5 / 10. RY*( 4) H 1 1.76 2.81 0.194 32. BD*( 1) H 1 - N 5 / 11. RY*( 1) H 2 1.91 0.37 0.063 32. BD*( 1) H 1 - N 5 / 15. RY*( 1) H 3 1.91 0.37 0.063 32. BD*( 1) H 1 - N 5 / 19. RY*( 1) H 4 1.91 0.37 0.063 32. BD*( 1) H 1 - N 5 / 24. RY*( 2) N 5 1.36 0.39 0.063 32. BD*( 1) H 1 - N 5 / 25. RY*( 3) N 5 1.36 0.39 0.063 32. BD*( 1) H 1 - N 5 / 26. RY*( 4) N 5 1.36 0.39 0.063 32. BD*( 1) H 1 - N 5 / 27. RY*( 5) N 5 0.52 1.82 0.085 32. BD*( 1) H 1 - N 5 / 28. RY*( 6) N 5 0.52 1.82 0.085 32. BD*( 1) H 1 - N 5 / 29. RY*( 7) N 5 0.52 1.82 0.085 33. BD*( 1) H 2 - N 5 / 7. RY*( 1) H 1 1.91 0.37 0.063 33. BD*( 1) H 2 - N 5 / 11. RY*( 1) H 2 29.32 0.37 0.247 33. BD*( 1) H 2 - N 5 / 14. RY*( 4) H 2 1.76 2.81 0.194 33. BD*( 1) H 2 - N 5 / 15. RY*( 1) H 3 1.91 0.37 0.063 33. BD*( 1) H 2 - N 5 / 19. RY*( 1) H 4 1.91 0.37 0.063 33. BD*( 1) H 2 - N 5 / 24. RY*( 2) N 5 1.36 0.39 0.063 33. BD*( 1) H 2 - N 5 / 25. RY*( 3) N 5 1.36 0.39 0.063 33. BD*( 1) H 2 - N 5 / 26. RY*( 4) N 5 1.36 0.39 0.063 33. BD*( 1) H 2 - N 5 / 27. RY*( 5) N 5 0.52 1.82 0.085 33. BD*( 1) H 2 - N 5 / 28. RY*( 6) N 5 0.52 1.82 0.085 33. BD*( 1) H 2 - N 5 / 29. RY*( 7) N 5 0.52 1.82 0.085 34. BD*( 1) H 3 - N 5 / 7. RY*( 1) H 1 1.91 0.37 0.063 34. BD*( 1) H 3 - N 5 / 11. RY*( 1) H 2 1.91 0.37 0.063 34. BD*( 1) H 3 - N 5 / 15. RY*( 1) H 3 29.32 0.37 0.247 34. BD*( 1) H 3 - N 5 / 18. RY*( 4) H 3 1.76 2.81 0.194 34. BD*( 1) H 3 - N 5 / 19. RY*( 1) H 4 1.91 0.37 0.063 34. BD*( 1) H 3 - N 5 / 24. RY*( 2) N 5 1.36 0.39 0.063 34. BD*( 1) H 3 - N 5 / 25. RY*( 3) N 5 1.36 0.39 0.063 34. BD*( 1) H 3 - N 5 / 26. RY*( 4) N 5 1.36 0.39 0.063 34. BD*( 1) H 3 - N 5 / 27. RY*( 5) N 5 0.52 1.82 0.085 34. BD*( 1) H 3 - N 5 / 28. RY*( 6) N 5 0.52 1.82 0.085 34. BD*( 1) H 3 - N 5 / 29. RY*( 7) N 5 0.52 1.82 0.085 35. BD*( 1) H 4 - N 5 / 7. RY*( 1) H 1 1.91 0.37 0.063 35. BD*( 1) H 4 - N 5 / 11. RY*( 1) H 2 1.91 0.37 0.063 35. BD*( 1) H 4 - N 5 / 15. RY*( 1) H 3 1.91 0.37 0.063 35. BD*( 1) H 4 - N 5 / 19. RY*( 1) H 4 29.32 0.37 0.247 35. BD*( 1) H 4 - N 5 / 22. RY*( 4) H 4 1.76 2.81 0.194 35. BD*( 1) H 4 - N 5 / 24. RY*( 2) N 5 1.36 0.39 0.063 35. BD*( 1) H 4 - N 5 / 25. RY*( 3) N 5 1.36 0.39 0.063 35. BD*( 1) H 4 - N 5 / 26. RY*( 4) N 5 1.36 0.39 0.063 35. BD*( 1) H 4 - N 5 / 27. RY*( 5) N 5 0.52 1.82 0.085 35. BD*( 1) H 4 - N 5 / 28. RY*( 6) N 5 0.52 1.82 0.085 35. BD*( 1) H 4 - N 5 / 29. RY*( 7) N 5 0.52 1.82 0.085 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) H 1 - N 5 1.74577 -0.00846 33(g),34(g),35(g),32(g) 11(v),15(v),19(v),7(g) 2. BD ( 1) H 2 - N 5 1.74577 -0.00846 32(g),34(g),35(g),33(g),7(v) 15(v),19(v),11(g) 3. BD ( 1) H 3 - N 5 1.74577 -0.00846 32(g),33(g),35(g),34(g),7(v) 11(v),19(v),15(g) 4. BD ( 1) H 4 - N 5 1.74577 -0.00846 32(g),33(g),34(g),35(g),7(v) 11(v),15(v),19(g) 5. CR ( 1) N 5 2.00000 -14.00461 32(g),33(g),34(g),35(g) 6. LP ( 1) N 5 1.89366 -0.30337 32(g),33(g),34(g),35(g),7(v) 11(v),15(v),19(v),10(v) 14(v),18(v),22(v) 7. RY*( 1) H 1 0.07211 0.97757 8. RY*( 2) H 1 0.00016 2.65695 9. RY*( 3) H 1 0.00016 2.65695 10. RY*( 4) H 1 0.00004 3.41793 11. RY*( 1) H 2 0.07211 0.97757 12. RY*( 2) H 2 0.00016 2.65695 13. RY*( 3) H 2 0.00016 2.65695 14. RY*( 4) H 2 0.00004 3.41793 15. RY*( 1) H 3 0.07211 0.97757 16. RY*( 2) H 3 0.00016 2.65695 17. RY*( 3) H 3 0.00016 2.65695 18. RY*( 4) H 3 0.00004 3.41793 19. RY*( 1) H 4 0.07211 0.97757 20. RY*( 2) H 4 0.00016 2.65695 21. RY*( 3) H 4 0.00016 2.65695 22. RY*( 4) H 4 0.00004 3.41793 23. RY*( 1) N 5 0.00000 4.09158 24. RY*( 2) N 5 0.00000 0.99583 25. RY*( 3) N 5 0.00000 0.99583 26. RY*( 4) N 5 0.00000 0.99583 27. RY*( 5) N 5 0.00000 2.43156 28. RY*( 6) N 5 0.00000 2.43156 29. RY*( 7) N 5 0.00000 2.43156 30. RY*( 8) N 5 0.00000 1.87311 31. RY*( 9) N 5 0.00000 1.87311 32. BD*( 1) H 1 - N 5 0.20835 0.61023 34(g),33(g),35(g),7(g),10(g) 11(v),15(v),19(v),24(g) 25(g),26(g),27(g),28(g) 29(g) 33. BD*( 1) H 2 - N 5 0.20835 0.61023 35(g),32(g),34(g),11(g) 14(g),7(v),15(v),19(v),24(g) 25(g),26(g),27(g),28(g) 29(g) 34. BD*( 1) H 3 - N 5 0.20835 0.61023 32(g),33(g),35(g),15(g) 18(g),7(v),11(v),19(v),24(g) 25(g),26(g),27(g),28(g) 29(g) 35. BD*( 1) H 4 - N 5 0.20835 0.61023 33(g),32(g),34(g),19(g) 22(g),7(v),11(v),15(v),24(g) 25(g),26(g),27(g),28(g) 29(g) ------------------------------- Total Lewis 10.87672 ( 90.6393%) Valence non-Lewis 0.83342 ( 6.9452%) Rydberg non-Lewis 0.28986 ( 2.4155%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 -1.00000 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 1 0.000000000 0.000000000 0.038631406 2 1 0.000000000 -0.036422038 -0.012877135 3 1 -0.031542411 0.018211019 -0.012877135 4 1 0.031542411 0.018211019 -0.012877135 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038631406 RMS 0.019949172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038631406 RMS 0.020649355 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.53973849D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05326138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.03863 0.00000 0.09964 0.09964 2.12165 R2 2.02201 0.03863 0.00000 0.09964 0.09964 2.12165 R3 2.02201 0.03863 0.00000 0.09964 0.09964 2.12165 R4 2.02201 0.03863 0.00000 0.09964 0.09964 2.12165 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.038631 0.000450 NO RMS Force 0.020649 0.000300 NO Maximum Displacement 0.099643 0.001800 NO RMS Displacement 0.053261 0.001200 NO Predicted change in Energy=-8.004444D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 1.122729 2 1 0 0.000000 -1.058519 -0.374243 3 1 0 -0.916704 0.529259 -0.374243 4 1 0 0.916704 0.529259 -0.374243 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.833408 0.000000 3 H 1.833408 1.833408 0.000000 4 H 1.833408 1.833408 1.833408 0.000000 5 N 1.122729 1.122729 1.122729 1.122729 0.000000 Stoichiometry H4N(1-) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.648208 0.648208 0.648208 2 1 0 -0.648208 -0.648208 0.648208 3 1 0 -0.648208 0.648208 -0.648208 4 1 0 0.648208 -0.648208 -0.648208 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.1810494 149.1810494 149.1810494 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 14.9290588107 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 3.61D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_nh4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) 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=1086809. 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) = -56.9141729721 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 1.9950 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 1 0.000000000 0.000000000 0.017540638 2 1 0.000000000 -0.016537473 -0.005846880 3 1 -0.014321871 0.008268736 -0.005846880 4 1 0.014321871 0.008268736 -0.005846879 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017540638 RMS 0.009057947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017540638 RMS 0.009375866 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.09D-02 DEPred=-8.00D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.0454D-01 5.9786D-01 Trust test= 1.37D+00 RLast= 1.99D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33214 R2 -0.04016 0.33214 R3 -0.04016 -0.04016 0.33214 R4 -0.04016 -0.04016 -0.04016 0.33214 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.21166 0.37230 0.37230 0.37230 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 1.33096. Iteration 1 RMS(Cart)= 0.07088861 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.02D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12165 0.01754 0.13262 0.00000 0.13262 2.25427 R2 2.12165 0.01754 0.13262 0.00000 0.13262 2.25427 R3 2.12165 0.01754 0.13262 0.00000 0.13262 2.25427 R4 2.12165 0.01754 0.13262 0.00000 0.13262 2.25427 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.017541 0.000450 NO RMS Force 0.009376 0.000300 NO Maximum Displacement 0.132620 0.001800 NO RMS Displacement 0.070889 0.001200 NO Predicted change in Energy=-1.859437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 1.192908 2 1 0 0.000000 -1.124685 -0.397636 3 1 0 -0.974006 0.562342 -0.397636 4 1 0 0.974006 0.562342 -0.397636 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.948011 0.000000 3 H 1.948011 1.948011 0.000000 4 H 1.948011 1.948011 1.948011 0.000000 5 N 1.192908 1.192908 1.192908 1.192908 0.000000 Stoichiometry H4N(1-) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.688726 0.688726 0.688726 2 1 0 -0.688726 -0.688726 0.688726 3 1 0 -0.688726 0.688726 -0.688726 4 1 0 0.688726 -0.688726 -0.688726 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 132.1445024 132.1445024 132.1445024 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 14.0507708154 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 4.11D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_nh4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) 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=1086809. 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) = -56.9181157313 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 1.9994 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 1 0.000000000 0.000000000 -0.001331504 2 1 0.000000000 0.001255354 0.000443835 3 1 0.001087168 -0.000627677 0.000443835 4 1 -0.001087168 -0.000627677 0.000443835 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331504 RMS 0.000687586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331504 RMS 0.000711719 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.94D-03 DEPred=-1.86D-03 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 8.4853D-01 7.9572D-01 Trust test= 2.12D+00 RLast= 2.65D-01 DXMaxT set to 7.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31480 R2 -0.05750 0.31480 R3 -0.05750 -0.05750 0.31480 R4 -0.05750 -0.05750 -0.05750 0.31480 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.14230 0.16000 Eigenvalues --- 0.16000 0.37230 0.37230 0.37230 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of -0.08703. Iteration 1 RMS(Cart)= 0.00616961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.68D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25427 -0.00133 -0.01154 0.00000 -0.01154 2.24273 R2 2.25427 -0.00133 -0.01154 0.00000 -0.01154 2.24273 R3 2.25427 -0.00133 -0.01154 0.00000 -0.01154 2.24273 R4 2.25427 -0.00133 -0.01154 0.00000 -0.01154 2.24273 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.011542 0.001800 NO RMS Displacement 0.006170 0.001200 NO Predicted change in Energy=-2.355823D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 1.186801 2 1 0 0.000000 -1.118926 -0.395600 3 1 0 -0.969019 0.559463 -0.395600 4 1 0 0.969019 0.559463 -0.395600 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.938037 0.000000 3 H 1.938037 1.938037 0.000000 4 H 1.938037 1.938037 1.938037 0.000000 5 N 1.186801 1.186801 1.186801 1.186801 0.000000 Stoichiometry H4N(1-) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.685200 0.685200 0.685200 2 1 0 -0.685200 -0.685200 0.685200 3 1 0 -0.685200 0.685200 -0.685200 4 1 0 0.685200 -0.685200 -0.685200 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 133.5081760 133.5081760 133.5081760 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 14.1230836478 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 4.06D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_nh4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -56.9181462619 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 1.9990 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 1 0.000000000 0.000000000 0.000016550 2 1 0.000000000 -0.000015603 -0.000005517 3 1 -0.000013513 0.000007802 -0.000005517 4 1 0.000013513 0.000007802 -0.000005517 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016550 RMS 0.000008546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016550 RMS 0.000008846 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.05D-05 DEPred=-2.36D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 1.3382D+00 6.9254D-02 Trust test= 1.30D+00 RLast= 2.31D-02 DXMaxT set to 7.96D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30842 R2 -0.06388 0.30842 R3 -0.06388 -0.06388 0.30842 R4 -0.06388 -0.06388 -0.06388 0.30842 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.11679 0.16000 Eigenvalues --- 0.16000 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.98772 0.01228 Iteration 1 RMS(Cart)= 0.00007574 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.56D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24273 0.00002 0.00014 0.00000 0.00014 2.24287 R2 2.24273 0.00002 0.00014 0.00000 0.00014 2.24287 R3 2.24273 0.00002 0.00014 0.00000 0.00014 2.24287 R4 2.24273 0.00002 0.00014 0.00000 0.00014 2.24287 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-4.690151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.1868 -DE/DX = 0.0 ! ! R2 R(2,5) 1.1868 -DE/DX = 0.0 ! ! R3 R(3,5) 1.1868 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1868 -DE/DX = 0.0 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 1.186801 2 1 0 0.000000 -1.118926 -0.395600 3 1 0 -0.969019 0.559463 -0.395600 4 1 0 0.969019 0.559463 -0.395600 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.938037 0.000000 3 H 1.938037 1.938037 0.000000 4 H 1.938037 1.938037 1.938037 0.000000 5 N 1.186801 1.186801 1.186801 1.186801 0.000000 Stoichiometry H4N(1-) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.685200 0.685200 0.685200 2 1 0 -0.685200 -0.685200 0.685200 3 1 0 -0.685200 0.685200 -0.685200 4 1 0 0.685200 -0.685200 -0.685200 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 133.5081760 133.5081760 133.5081760 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.09488 -0.57450 -0.17417 -0.17417 -0.17417 Alpha occ. eigenvalues -- 0.18702 Alpha virt. eigenvalues -- 0.32916 0.32916 0.32916 0.94389 0.94389 Alpha virt. eigenvalues -- 0.94389 0.98652 1.02410 1.02410 1.02410 Alpha virt. eigenvalues -- 1.47147 1.63574 1.63574 2.19912 2.19912 Alpha virt. eigenvalues -- 2.19912 2.27951 2.27951 2.27951 2.76671 Alpha virt. eigenvalues -- 2.76671 2.76671 2.94756 2.94756 3.02826 Alpha virt. eigenvalues -- 3.48445 3.48445 3.48445 4.18542 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.09488 -0.57450 -0.17417 -0.17417 -0.17417 1 1 H 1S 0.00026 0.09627 0.14895 0.14895 0.14895 2 2S -0.00043 0.02143 0.14563 0.14563 0.14563 3 3PX -0.00010 -0.00817 -0.00759 -0.00759 0.00086 4 3PY -0.00010 -0.00817 0.00086 -0.00759 -0.00759 5 3PZ -0.00010 -0.00817 -0.00759 0.00086 -0.00759 6 2 H 1S 0.00026 0.09627 -0.14895 0.14895 -0.14895 7 2S -0.00043 0.02143 -0.14563 0.14563 -0.14563 8 3PX 0.00010 0.00817 -0.00759 0.00759 0.00086 9 3PY 0.00010 0.00817 0.00086 0.00759 -0.00759 10 3PZ -0.00010 -0.00817 0.00759 0.00086 0.00759 11 3 H 1S 0.00026 0.09627 0.14895 -0.14895 -0.14895 12 2S -0.00043 0.02143 0.14563 -0.14563 -0.14563 13 3PX 0.00010 0.00817 0.00759 -0.00759 0.00086 14 3PY -0.00010 -0.00817 0.00086 0.00759 0.00759 15 3PZ 0.00010 0.00817 0.00759 0.00086 -0.00759 16 4 H 1S 0.00026 0.09627 -0.14895 -0.14895 0.14895 17 2S -0.00043 0.02143 -0.14563 -0.14563 0.14563 18 3PX -0.00010 -0.00817 0.00759 0.00759 0.00086 19 3PY 0.00010 0.00817 0.00086 -0.00759 0.00759 20 3PZ 0.00010 0.00817 -0.00759 0.00086 0.00759 21 5 N 1S 0.99264 -0.20623 0.00000 0.00000 0.00000 22 2S 0.03468 0.44897 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.47053 24 2PY 0.00000 0.00000 0.47053 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.47053 0.00000 26 3S 0.00455 0.45884 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.26441 28 3PY 0.00000 0.00000 0.26441 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.26441 0.00000 30 4XX -0.00855 -0.00560 0.00000 0.00000 0.00000 31 4YY -0.00855 -0.00560 0.00000 0.00000 0.00000 32 4ZZ -0.00855 -0.00560 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.01473 0.00000 34 4XZ 0.00000 0.00000 0.01473 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.01473 6 7 8 9 10 (A1)--O (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.18702 0.32916 0.32916 0.32916 0.94389 1 1 H 1S -0.09173 -0.08389 -0.08389 -0.08389 -0.50025 2 2S -0.63726 -0.76632 -0.76632 -0.76632 0.25688 3 3PX -0.00264 -0.00386 0.00267 -0.00386 -0.00721 4 3PY -0.00264 0.00267 -0.00386 -0.00386 0.05782 5 3PZ -0.00264 -0.00386 -0.00386 0.00267 -0.00721 6 2 H 1S -0.09173 0.08389 0.08389 -0.08389 0.50025 7 2S -0.63726 0.76632 0.76632 -0.76632 -0.25688 8 3PX 0.00264 -0.00386 0.00267 0.00386 -0.00721 9 3PY 0.00264 0.00267 -0.00386 0.00386 0.05782 10 3PZ -0.00264 0.00386 0.00386 0.00267 0.00721 11 3 H 1S -0.09173 -0.08389 0.08389 0.08389 -0.50025 12 2S -0.63726 -0.76632 0.76632 0.76632 0.25688 13 3PX 0.00264 0.00386 0.00267 -0.00386 0.00721 14 3PY -0.00264 0.00267 0.00386 0.00386 0.05782 15 3PZ 0.00264 0.00386 -0.00386 0.00267 0.00721 16 4 H 1S -0.09173 0.08389 -0.08389 0.08389 0.50025 17 2S -0.63726 0.76632 -0.76632 0.76632 -0.25688 18 3PX -0.00264 0.00386 0.00267 0.00386 0.00721 19 3PY 0.00264 0.00267 0.00386 -0.00386 0.05782 20 3PZ 0.00264 -0.00386 0.00386 0.00267 -0.00721 21 5 N 1S -0.14606 0.00000 0.00000 0.00000 0.00000 22 2S 0.22836 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.43579 0.00000 0.00000 24 2PY 0.00000 0.43579 0.00000 0.00000 -0.37833 25 2PZ 0.00000 0.00000 0.00000 0.43579 0.00000 26 3S 1.52393 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.85940 0.00000 0.00000 28 3PY 0.00000 0.85940 0.00000 0.00000 0.81916 29 3PZ 0.00000 0.00000 0.00000 0.85940 0.00000 30 4XX -0.03805 0.00000 0.00000 0.00000 0.00000 31 4YY -0.03805 0.00000 0.00000 0.00000 0.00000 32 4ZZ -0.03805 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 -0.01122 0.00000 34 4XZ 0.00000 -0.01122 0.00000 0.00000 -0.19611 35 4YZ 0.00000 0.00000 -0.01122 0.00000 0.00000 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.94389 0.94389 0.98652 1.02410 1.02410 1 1 H 1S -0.50025 -0.50025 0.54509 0.29361 0.29361 2 2S 0.25688 0.25688 -0.61926 -0.81731 -0.81731 3 3PX -0.00721 0.05782 0.03302 0.03857 0.03537 4 3PY -0.00721 -0.00721 0.03302 0.03537 0.03857 5 3PZ 0.05782 -0.00721 0.03302 0.03857 0.03857 6 2 H 1S -0.50025 0.50025 0.54509 -0.29361 -0.29361 7 2S 0.25688 -0.25688 -0.61926 0.81731 0.81731 8 3PX 0.00721 0.05782 -0.03302 0.03857 0.03537 9 3PY 0.00721 -0.00721 -0.03302 0.03537 0.03857 10 3PZ 0.05782 0.00721 0.03302 -0.03857 -0.03857 11 3 H 1S 0.50025 0.50025 0.54509 0.29361 -0.29361 12 2S -0.25688 -0.25688 -0.61926 -0.81731 0.81731 13 3PX -0.00721 0.05782 -0.03302 -0.03857 0.03537 14 3PY 0.00721 0.00721 0.03302 0.03537 -0.03857 15 3PZ 0.05782 -0.00721 -0.03302 -0.03857 0.03857 16 4 H 1S 0.50025 -0.50025 0.54509 -0.29361 0.29361 17 2S -0.25688 0.25688 -0.61926 0.81731 -0.81731 18 3PX 0.00721 0.05782 0.03302 -0.03857 0.03537 19 3PY -0.00721 0.00721 -0.03302 0.03537 -0.03857 20 3PZ 0.05782 0.00721 -0.03302 0.03857 -0.03857 21 5 N 1S 0.00000 0.00000 0.04288 0.00000 0.00000 22 2S 0.00000 0.00000 -0.76186 0.00000 0.00000 23 2PX 0.00000 -0.37833 0.00000 0.00000 -0.90845 24 2PY 0.00000 0.00000 0.00000 -0.90845 0.00000 25 2PZ -0.37833 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 1.58433 0.00000 0.00000 27 3PX 0.00000 0.81916 0.00000 0.00000 1.46645 28 3PY 0.00000 0.00000 0.00000 1.46645 0.00000 29 3PZ 0.81916 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 -0.06645 0.00000 0.00000 31 4YY 0.00000 0.00000 -0.06645 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.06645 0.00000 0.00000 33 4XY -0.19611 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.11494 0.00000 35 4YZ 0.00000 -0.19611 0.00000 0.00000 0.11494 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.02410 1.47147 1.63574 1.63574 2.19912 1 1 H 1S 0.29361 -0.40746 0.00000 0.00000 -0.34087 2 2S -0.81731 -0.45792 0.00000 0.00000 0.11128 3 3PX 0.03857 0.00228 -0.09589 0.17756 -0.07810 4 3PY 0.03857 0.00228 0.20171 -0.00574 -0.23765 5 3PZ 0.03537 0.00228 -0.10582 -0.17182 -0.07810 6 2 H 1S 0.29361 -0.40746 0.00000 0.00000 0.34087 7 2S -0.81731 -0.45792 0.00000 0.00000 -0.11128 8 3PX -0.03857 -0.00228 0.09589 -0.17756 -0.07810 9 3PY -0.03857 -0.00228 -0.20171 0.00574 -0.23765 10 3PZ 0.03537 0.00228 -0.10582 -0.17182 0.07810 11 3 H 1S -0.29361 -0.40746 0.00000 0.00000 -0.34087 12 2S 0.81731 -0.45792 0.00000 0.00000 0.11128 13 3PX 0.03857 -0.00228 0.09589 -0.17756 0.07810 14 3PY -0.03857 0.00228 0.20171 -0.00574 -0.23765 15 3PZ 0.03537 -0.00228 0.10582 0.17182 0.07810 16 4 H 1S -0.29361 -0.40746 0.00000 0.00000 0.34087 17 2S 0.81731 -0.45792 0.00000 0.00000 -0.11128 18 3PX -0.03857 0.00228 -0.09589 0.17756 0.07810 19 3PY 0.03857 -0.00228 -0.20171 0.00574 -0.23765 20 3PZ 0.03537 -0.00228 0.10582 0.17182 -0.07810 21 5 N 1S 0.00000 -0.09376 0.00000 0.00000 0.00000 22 2S 0.00000 -1.60896 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 -0.27923 25 2PZ -0.90845 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 3.77055 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.48512 29 3PZ 1.46645 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.30245 -0.33725 0.62448 0.00000 31 4YY 0.00000 -0.30245 0.70944 -0.02018 0.00000 32 4ZZ 0.00000 -0.30245 -0.37219 -0.60431 0.00000 33 4XY 0.11494 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.68509 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 2.19912 2.19912 2.27951 2.27951 2.27951 1 1 H 1S -0.34087 -0.34087 0.00000 0.00000 0.00000 2 2S 0.11128 0.11128 0.00000 0.00000 0.00000 3 3PX -0.07810 -0.23765 0.00000 0.35448 0.35448 4 3PY -0.07810 -0.07810 0.35448 -0.35448 0.00000 5 3PZ -0.23765 -0.07810 -0.35448 0.00000 -0.35448 6 2 H 1S -0.34087 0.34087 0.00000 0.00000 0.00000 7 2S 0.11128 -0.11128 0.00000 0.00000 0.00000 8 3PX 0.07810 -0.23765 0.00000 -0.35448 0.35448 9 3PY 0.07810 -0.07810 0.35448 0.35448 0.00000 10 3PZ -0.23765 0.07810 0.35448 0.00000 0.35448 11 3 H 1S 0.34087 0.34087 0.00000 0.00000 0.00000 12 2S -0.11128 -0.11128 0.00000 0.00000 0.00000 13 3PX -0.07810 -0.23765 0.00000 0.35448 -0.35448 14 3PY 0.07810 0.07810 -0.35448 0.35448 0.00000 15 3PZ -0.23765 -0.07810 -0.35448 0.00000 0.35448 16 4 H 1S 0.34087 -0.34087 0.00000 0.00000 0.00000 17 2S -0.11128 0.11128 0.00000 0.00000 0.00000 18 3PX 0.07810 -0.23765 0.00000 -0.35448 -0.35448 19 3PY -0.07810 0.07810 -0.35448 -0.35448 0.00000 20 3PZ -0.23765 0.07810 0.35448 0.00000 -0.35448 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 -0.27923 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ -0.27923 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.48512 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.48512 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.68509 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.68509 0.00000 0.00000 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.76671 2.76671 2.76671 2.94756 2.94756 1 1 H 1S -0.03080 -0.03080 -0.03080 0.00000 0.00000 2 2S -0.19855 -0.19855 -0.19855 0.00000 0.00000 3 3PX 0.25083 0.25083 -0.40374 0.28179 0.26481 4 3PY 0.25083 -0.40374 0.25083 -0.37023 0.11163 5 3PZ -0.40374 0.25083 0.25083 0.08844 -0.37644 6 2 H 1S -0.03080 0.03080 0.03080 0.00000 0.00000 7 2S -0.19855 0.19855 0.19855 0.00000 0.00000 8 3PX -0.25083 0.25083 -0.40374 -0.28179 -0.26481 9 3PY -0.25083 -0.40374 0.25083 0.37023 -0.11163 10 3PZ -0.40374 -0.25083 -0.25083 0.08844 -0.37644 11 3 H 1S 0.03080 -0.03080 0.03080 0.00000 0.00000 12 2S 0.19855 -0.19855 0.19855 0.00000 0.00000 13 3PX 0.25083 -0.25083 -0.40374 -0.28179 -0.26481 14 3PY -0.25083 -0.40374 -0.25083 -0.37023 0.11163 15 3PZ -0.40374 -0.25083 0.25083 -0.08844 0.37644 16 4 H 1S 0.03080 0.03080 -0.03080 0.00000 0.00000 17 2S 0.19855 0.19855 -0.19855 0.00000 0.00000 18 3PX -0.25083 -0.25083 -0.40374 0.28179 0.26481 19 3PY 0.25083 -0.40374 -0.25083 0.37023 -0.11163 20 3PZ -0.40374 0.25083 -0.25083 -0.08844 0.37644 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 -0.08385 0.00000 0.00000 24 2PY 0.00000 -0.08385 0.00000 0.00000 0.00000 25 2PZ -0.08385 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.71704 0.00000 0.00000 28 3PY 0.00000 0.71704 0.00000 0.00000 0.00000 29 3PZ 0.71704 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 -0.58404 -0.54886 31 4YY 0.00000 0.00000 0.00000 0.76735 -0.23137 32 4ZZ 0.00000 0.00000 0.00000 -0.18330 0.78022 33 4XY -0.36291 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 -0.36291 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 -0.36291 0.00000 0.00000 31 32 33 34 35 (A1)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 3.02826 3.48445 3.48445 3.48445 4.18542 1 1 H 1S -0.16764 -0.34308 -0.34308 -0.34308 0.15172 2 2S -0.38042 -0.34679 -0.34679 -0.34679 -0.25544 3 3PX 0.32599 0.37957 0.37957 0.33189 -0.19423 4 3PY 0.32599 0.33189 0.37957 0.37957 -0.19423 5 3PZ 0.32599 0.37957 0.33189 0.37957 -0.19423 6 2 H 1S -0.16764 0.34308 -0.34308 0.34308 0.15172 7 2S -0.38042 0.34679 -0.34679 0.34679 -0.25544 8 3PX -0.32599 0.37957 -0.37957 0.33189 0.19423 9 3PY -0.32599 0.33189 -0.37957 0.37957 0.19423 10 3PZ 0.32599 -0.37957 0.33189 -0.37957 -0.19423 11 3 H 1S -0.16764 -0.34308 0.34308 0.34308 0.15172 12 2S -0.38042 -0.34679 0.34679 0.34679 -0.25544 13 3PX -0.32599 -0.37957 0.37957 0.33189 0.19423 14 3PY 0.32599 0.33189 -0.37957 -0.37957 -0.19423 15 3PZ -0.32599 -0.37957 0.33189 0.37957 0.19423 16 4 H 1S -0.16764 0.34308 0.34308 -0.34308 0.15172 17 2S -0.38042 0.34679 0.34679 -0.34679 -0.25544 18 3PX 0.32599 -0.37957 -0.37957 0.33189 -0.19423 19 3PY -0.32599 0.33189 0.37957 -0.37957 0.19423 20 3PZ -0.32599 0.37957 0.33189 -0.37957 0.19423 21 5 N 1S -0.21954 0.00000 0.00000 0.00000 -0.42045 22 2S 0.18836 0.00000 0.00000 0.00000 1.21927 23 2PX 0.00000 0.00000 0.00000 0.33606 0.00000 24 2PY 0.00000 0.33606 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.33606 0.00000 0.00000 26 3S 2.15717 0.00000 0.00000 0.00000 2.39966 27 3PX 0.00000 0.00000 0.00000 0.91488 0.00000 28 3PY 0.00000 0.91488 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.91488 0.00000 0.00000 30 4XX -0.32853 0.00000 0.00000 0.00000 -1.56352 31 4YY -0.32853 0.00000 0.00000 0.00000 -1.56352 32 4ZZ -0.32853 0.00000 0.00000 0.00000 -1.56352 33 4XY 0.00000 0.00000 1.06257 0.00000 0.00000 34 4XZ 0.00000 1.06257 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 1.06257 0.00000 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.16848 2 2S 0.25119 0.94036 3 3PX -0.00536 -0.00116 0.00038 4 3PY -0.00536 -0.00116 0.00024 0.00038 5 3PZ -0.00536 -0.00116 0.00024 0.00024 0.00038 6 2 H 1S -0.00900 0.07766 -0.00135 -0.00135 0.00369 7 2S 0.07766 0.77069 0.00276 0.00276 0.00768 8 3PX 0.00135 -0.00276 -0.00015 -0.00029 -0.00003 9 3PY 0.00135 -0.00276 -0.00029 -0.00015 -0.00003 10 3PZ 0.00369 0.00768 0.00003 0.00003 -0.00008 11 3 H 1S -0.00900 0.07766 -0.00135 0.00369 -0.00135 12 2S 0.07766 0.77069 0.00276 0.00768 0.00276 13 3PX 0.00135 -0.00276 -0.00015 -0.00003 -0.00029 14 3PY 0.00369 0.00768 0.00003 -0.00008 0.00003 15 3PZ 0.00135 -0.00276 -0.00029 -0.00003 -0.00015 16 4 H 1S -0.00900 0.07766 0.00369 -0.00135 -0.00135 17 2S 0.07766 0.77069 0.00768 0.00276 0.00276 18 3PX 0.00369 0.00768 -0.00008 0.00003 0.00003 19 3PY 0.00135 -0.00276 -0.00003 -0.00015 -0.00029 20 3PZ 0.00135 -0.00276 -0.00003 -0.00029 -0.00015 21 5 N 1S -0.01239 0.17646 0.00394 0.00394 0.00394 22 2S 0.04457 -0.27184 -0.00855 -0.00855 -0.00855 23 2PX 0.14017 0.13705 0.00081 -0.00714 -0.00714 24 2PY 0.14017 0.13705 -0.00714 0.00081 -0.00714 25 2PZ 0.14017 0.13705 -0.00714 -0.00714 0.00081 26 3S -0.19124 -1.92261 -0.01554 -0.01554 -0.01554 27 3PX 0.07876 0.07701 0.00046 -0.00401 -0.00401 28 3PY 0.07876 0.07701 -0.00401 0.00046 -0.00401 29 3PZ 0.07876 0.07701 -0.00401 -0.00401 0.00046 30 4XX 0.00590 0.04827 0.00029 0.00029 0.00029 31 4YY 0.00590 0.04827 0.00029 0.00029 0.00029 32 4ZZ 0.00590 0.04827 0.00029 0.00029 0.00029 33 4XY 0.00439 0.00429 -0.00022 -0.00022 0.00003 34 4XZ 0.00439 0.00429 -0.00022 0.00003 -0.00022 35 4YZ 0.00439 0.00429 0.00003 -0.00022 -0.00022 6 7 8 9 10 6 2 H 1S 0.16848 7 2S 0.25119 0.94036 8 3PX 0.00536 0.00116 0.00038 9 3PY 0.00536 0.00116 0.00024 0.00038 10 3PZ -0.00536 -0.00116 -0.00024 -0.00024 0.00038 11 3 H 1S -0.00900 0.07766 -0.00369 0.00135 -0.00135 12 2S 0.07766 0.77069 -0.00768 -0.00276 0.00276 13 3PX -0.00369 -0.00768 -0.00008 0.00003 -0.00003 14 3PY -0.00135 0.00276 -0.00003 -0.00015 0.00029 15 3PZ 0.00135 -0.00276 0.00003 0.00029 -0.00015 16 4 H 1S -0.00900 0.07766 0.00135 -0.00369 -0.00135 17 2S 0.07766 0.77069 -0.00276 -0.00768 0.00276 18 3PX -0.00135 0.00276 -0.00015 -0.00003 0.00029 19 3PY -0.00369 -0.00768 0.00003 -0.00008 -0.00003 20 3PZ 0.00135 -0.00276 0.00029 0.00003 -0.00015 21 5 N 1S -0.01239 0.17646 -0.00394 -0.00394 0.00394 22 2S 0.04457 -0.27184 0.00855 0.00855 -0.00855 23 2PX -0.14017 -0.13705 0.00081 -0.00714 0.00714 24 2PY -0.14017 -0.13705 -0.00714 0.00081 0.00714 25 2PZ 0.14017 0.13705 0.00714 0.00714 0.00081 26 3S -0.19124 -1.92261 0.01554 0.01554 -0.01554 27 3PX -0.07876 -0.07701 0.00046 -0.00401 0.00401 28 3PY -0.07876 -0.07701 -0.00401 0.00046 0.00401 29 3PZ 0.07876 0.07701 0.00401 0.00401 0.00046 30 4XX 0.00590 0.04827 -0.00029 -0.00029 0.00029 31 4YY 0.00590 0.04827 -0.00029 -0.00029 0.00029 32 4ZZ 0.00590 0.04827 -0.00029 -0.00029 0.00029 33 4XY 0.00439 0.00429 0.00022 0.00022 0.00003 34 4XZ -0.00439 -0.00429 -0.00022 0.00003 0.00022 35 4YZ -0.00439 -0.00429 0.00003 -0.00022 0.00022 11 12 13 14 15 11 3 H 1S 0.16848 12 2S 0.25119 0.94036 13 3PX 0.00536 0.00116 0.00038 14 3PY -0.00536 -0.00116 -0.00024 0.00038 15 3PZ 0.00536 0.00116 0.00024 -0.00024 0.00038 16 4 H 1S -0.00900 0.07766 0.00135 -0.00135 -0.00369 17 2S 0.07766 0.77069 -0.00276 0.00276 -0.00768 18 3PX -0.00135 0.00276 -0.00015 0.00029 -0.00003 19 3PY 0.00135 -0.00276 0.00029 -0.00015 0.00003 20 3PZ -0.00369 -0.00768 0.00003 -0.00003 -0.00008 21 5 N 1S -0.01239 0.17646 -0.00394 0.00394 -0.00394 22 2S 0.04457 -0.27184 0.00855 -0.00855 0.00855 23 2PX -0.14017 -0.13705 0.00081 0.00714 -0.00714 24 2PY 0.14017 0.13705 0.00714 0.00081 0.00714 25 2PZ -0.14017 -0.13705 -0.00714 0.00714 0.00081 26 3S -0.19124 -1.92261 0.01554 -0.01554 0.01554 27 3PX -0.07876 -0.07701 0.00046 0.00401 -0.00401 28 3PY 0.07876 0.07701 0.00401 0.00046 0.00401 29 3PZ -0.07876 -0.07701 -0.00401 0.00401 0.00046 30 4XX 0.00590 0.04827 -0.00029 0.00029 -0.00029 31 4YY 0.00590 0.04827 -0.00029 0.00029 -0.00029 32 4ZZ 0.00590 0.04827 -0.00029 0.00029 -0.00029 33 4XY -0.00439 -0.00429 -0.00022 0.00022 0.00003 34 4XZ 0.00439 0.00429 0.00022 0.00003 0.00022 35 4YZ -0.00439 -0.00429 0.00003 0.00022 -0.00022 16 17 18 19 20 16 4 H 1S 0.16848 17 2S 0.25119 0.94036 18 3PX -0.00536 -0.00116 0.00038 19 3PY 0.00536 0.00116 -0.00024 0.00038 20 3PZ 0.00536 0.00116 -0.00024 0.00024 0.00038 21 5 N 1S -0.01239 0.17646 0.00394 -0.00394 -0.00394 22 2S 0.04457 -0.27184 -0.00855 0.00855 0.00855 23 2PX 0.14017 0.13705 0.00081 0.00714 0.00714 24 2PY -0.14017 -0.13705 0.00714 0.00081 -0.00714 25 2PZ -0.14017 -0.13705 0.00714 -0.00714 0.00081 26 3S -0.19124 -1.92261 -0.01554 0.01554 0.01554 27 3PX 0.07876 0.07701 0.00046 0.00401 0.00401 28 3PY -0.07876 -0.07701 0.00401 0.00046 -0.00401 29 3PZ -0.07876 -0.07701 0.00401 -0.00401 0.00046 30 4XX 0.00590 0.04827 0.00029 -0.00029 -0.00029 31 4YY 0.00590 0.04827 0.00029 -0.00029 -0.00029 32 4ZZ 0.00590 0.04827 0.00029 -0.00029 -0.00029 33 4XY -0.00439 -0.00429 0.00022 -0.00022 0.00003 34 4XZ -0.00439 -0.00429 0.00022 0.00003 -0.00022 35 4YZ 0.00439 0.00429 0.00003 0.00022 0.00022 21 22 23 24 25 21 5 N 1S 2.09841 22 2S -0.18304 0.50985 23 2PX 0.00000 0.00000 0.44279 24 2PY 0.00000 0.00000 0.00000 0.44279 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.44279 26 3S -0.62538 1.10834 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.24882 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.24882 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.24882 30 4XX -0.00356 -0.02300 0.00000 0.00000 0.00000 31 4YY -0.00356 -0.02300 0.00000 0.00000 0.00000 32 4ZZ -0.00356 -0.02300 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.01386 34 4XZ 0.00000 0.00000 0.00000 0.01386 0.00000 35 4YZ 0.00000 0.00000 0.01386 0.00000 0.00000 26 27 28 29 30 26 3S 5.06586 27 3PX 0.00000 0.13982 28 3PY 0.00000 0.00000 0.13982 29 3PZ 0.00000 0.00000 0.00000 0.13982 30 4XX -0.12120 0.00000 0.00000 0.00000 0.00311 31 4YY -0.12120 0.00000 0.00000 0.00000 0.00311 32 4ZZ -0.12120 0.00000 0.00000 0.00000 0.00311 33 4XY 0.00000 0.00000 0.00000 0.00779 0.00000 34 4XZ 0.00000 0.00000 0.00779 0.00000 0.00000 35 4YZ 0.00000 0.00779 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00311 32 4ZZ 0.00311 0.00311 33 4XY 0.00000 0.00000 0.00043 34 4XZ 0.00000 0.00000 0.00000 0.00043 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.16848 2 2S 0.16535 0.94036 3 3PX 0.00000 0.00000 0.00038 4 3PY 0.00000 0.00000 0.00000 0.00038 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 6 2 H 1S -0.00008 0.00880 0.00001 0.00001 0.00000 7 2S 0.00880 0.26131 -0.00016 -0.00016 0.00000 8 3PX 0.00001 -0.00016 0.00000 0.00000 0.00000 9 3PY 0.00001 -0.00016 0.00000 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00008 0.00880 0.00001 0.00000 0.00001 12 2S 0.00880 0.26131 -0.00016 0.00000 -0.00016 13 3PX 0.00001 -0.00016 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 16 4 H 1S -0.00008 0.00880 0.00000 0.00001 0.00001 17 2S 0.00880 0.26131 0.00000 -0.00016 -0.00016 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 -0.00016 0.00000 0.00000 0.00000 20 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 6 7 8 9 10 6 2 H 1S 0.16848 7 2S 0.16535 0.94036 8 3PX 0.00000 0.00000 0.00038 9 3PY 0.00000 0.00000 0.00000 0.00038 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 11 3 H 1S -0.00008 0.00880 0.00000 0.00001 0.00001 12 2S 0.00880 0.26131 0.00000 -0.00016 -0.00016 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00001 -0.00016 0.00000 0.00000 0.00000 15 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 16 4 H 1S -0.00008 0.00880 0.00001 0.00000 0.00001 17 2S 0.00880 0.26131 -0.00016 0.00000 -0.00016 18 3PX 0.00001 -0.00016 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 11 12 13 14 15 11 3 H 1S 0.16848 12 2S 0.16535 0.94036 13 3PX 0.00000 0.00000 0.00038 14 3PY 0.00000 0.00000 0.00000 0.00038 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 16 4 H 1S -0.00008 0.00880 0.00001 0.00001 0.00000 17 2S 0.00880 0.26131 -0.00016 -0.00016 0.00000 18 3PX 0.00001 -0.00016 0.00000 0.00000 0.00000 19 3PY 0.00001 -0.00016 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 16 17 18 19 20 16 4 H 1S 0.16848 17 2S 0.16535 0.94036 18 3PX 0.00000 0.00000 0.00038 19 3PY 0.00000 0.00000 0.00000 0.00038 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 21 22 23 24 25 21 5 N 1S 2.09841 22 2S -0.04067 0.50985 23 2PX 0.00000 0.00000 0.44279 24 2PY 0.00000 0.00000 0.00000 0.44279 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.44279 26 3S -0.10748 0.85953 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12921 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12921 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.12921 30 4XX -0.00018 -0.01463 0.00000 0.00000 0.00000 31 4YY -0.00018 -0.01463 0.00000 0.00000 0.00000 32 4ZZ -0.00018 -0.01463 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 5.06586 27 3PX 0.00000 0.13982 28 3PY 0.00000 0.00000 0.13982 29 3PZ 0.00000 0.00000 0.00000 0.13982 30 4XX -0.08124 0.00000 0.00000 0.00000 0.00311 31 4YY -0.08124 0.00000 0.00000 0.00000 0.00104 32 4ZZ -0.08124 0.00000 0.00000 0.00000 0.00104 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00311 32 4ZZ 0.00104 0.00311 33 4XY 0.00000 0.00000 0.00043 34 4XZ 0.00000 0.00000 0.00000 0.00043 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 H 1S 0.43512 2 2S 0.80366 3 3PX 0.00545 4 3PY 0.00545 5 3PZ 0.00545 6 2 H 1S 0.43512 7 2S 0.80366 8 3PX 0.00545 9 3PY 0.00545 10 3PZ 0.00545 11 3 H 1S 0.43512 12 2S 0.80366 13 3PX 0.00545 14 3PY 0.00545 15 3PZ 0.00545 16 4 H 1S 0.43512 17 2S 0.80366 18 3PX 0.00545 19 3PY 0.00545 20 3PZ 0.00545 21 5 N 1S 1.99379 22 2S 0.94018 23 2PX 0.71135 24 2PY 0.71135 25 2PZ 0.71135 26 3S 0.56179 27 3PX 0.46589 28 3PY 0.46589 29 3PZ 0.46589 30 4XX -0.02034 31 4YY -0.02034 32 4ZZ -0.02034 33 4XY 0.00436 34 4XZ 0.00436 35 4YZ 0.00436 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 1.440679 0.278231 0.278231 0.278231 -1.020252 2 H 0.278231 1.440679 0.278231 0.278231 -1.020252 3 H 0.278231 0.278231 1.440679 0.278231 -1.020252 4 H 0.278231 0.278231 0.278231 1.440679 -1.020252 5 N -1.020252 -1.020252 -1.020252 -1.020252 11.060530 Mulliken charges: 1 1 H -0.255120 2 H -0.255120 3 H -0.255120 4 H -0.255120 5 N 0.020480 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N -1.000000 Electronic spatial extent (au): = 56.2533 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2005 YY= -16.2005 ZZ= -16.2005 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.4236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8828 YYYY= -40.8828 ZZZZ= -40.8828 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.4902 XXZZ= -14.4902 YYZZ= -14.4902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.412308364776D+01 E-N=-1.641293581278D+02 KE= 5.697441245403D+01 Symmetry A KE= 4.983938896489D+01 Symmetry B1 KE= 2.378341163045D+00 Symmetry B2 KE= 2.378341163045D+00 Symmetry B3 KE= 2.378341163045D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.094880 21.957801 2 (A1)--O -0.574500 1.835800 3 (T2)--O -0.174173 1.189171 4 (T2)--O -0.174173 1.189171 5 (T2)--O -0.174173 1.189171 6 (A1)--O 0.187024 1.126094 7 (T2)--V 0.329164 1.138996 8 (T2)--V 0.329164 1.138996 9 (T2)--V 0.329164 1.138996 10 (T2)--V 0.943894 1.756840 11 (T2)--V 0.943894 1.756840 12 (T2)--V 0.943894 1.756840 13 (A1)--V 0.986520 2.286423 14 (T2)--V 1.024096 2.815414 15 (T2)--V 1.024096 2.815414 16 (T2)--V 1.024096 2.815414 17 (A1)--V 1.471475 2.155178 18 (E)--V 1.635745 2.350421 19 (E)--V 1.635745 2.350421 20 (T2)--V 2.199124 3.121997 21 (T2)--V 2.199124 3.121997 22 (T2)--V 2.199124 3.121997 23 (T1)--V 2.279507 2.787637 24 (T1)--V 2.279507 2.787637 25 (T1)--V 2.279507 2.787637 26 (T2)--V 2.766711 3.320046 27 (T2)--V 2.766711 3.320046 28 (T2)--V 2.766711 3.320046 29 (E)--V 2.947558 3.662379 30 (E)--V 2.947558 3.662379 31 (A1)--V 3.028258 4.670100 32 (T2)--V 3.484448 4.546222 33 (T2)--V 3.484448 4.546222 34 (T2)--V 3.484448 4.546222 35 (A1)--V 4.185421 9.080388 Total kinetic energy from orbitals= 5.697441245403D+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: nh4 optimization Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.91698 0.15500 2 H 1 S Ryd( 2S) 0.03562 0.99114 3 H 1 px Ryd( 2p) 0.00027 2.66541 4 H 1 py Ryd( 2p) 0.00027 2.66541 5 H 1 pz Ryd( 2p) 0.00027 2.66541 6 H 2 S Val( 1S) 0.91698 0.15500 7 H 2 S Ryd( 2S) 0.03562 0.99114 8 H 2 px Ryd( 2p) 0.00027 2.66541 9 H 2 py Ryd( 2p) 0.00027 2.66541 10 H 2 pz Ryd( 2p) 0.00027 2.66541 11 H 3 S Val( 1S) 0.91698 0.15500 12 H 3 S Ryd( 2S) 0.03562 0.99114 13 H 3 px Ryd( 2p) 0.00027 2.66541 14 H 3 py Ryd( 2p) 0.00027 2.66541 15 H 3 pz Ryd( 2p) 0.00027 2.66541 16 H 4 S Val( 1S) 0.91698 0.15500 17 H 4 S Ryd( 2S) 0.03562 0.99114 18 H 4 px Ryd( 2p) 0.00027 2.66541 19 H 4 py Ryd( 2p) 0.00027 2.66541 20 H 4 pz Ryd( 2p) 0.00027 2.66541 21 N 5 S Cor( 1S) 2.00000 -14.04904 22 N 5 S Val( 2S) 1.94122 -0.32966 23 N 5 S Ryd( 3S) 0.05408 1.37854 24 N 5 S Ryd( 4S) 0.00000 4.01109 25 N 5 px Val( 2p) 1.39647 0.01537 26 N 5 px Ryd( 3p) 0.00000 1.01658 27 N 5 py Val( 2p) 1.39647 0.01537 28 N 5 py Ryd( 3p) 0.00000 1.01658 29 N 5 pz Val( 2p) 1.39647 0.01537 30 N 5 pz Ryd( 3p) 0.00000 1.01658 31 N 5 dxy Ryd( 3d) 0.00053 2.65501 32 N 5 dxz Ryd( 3d) 0.00053 2.65501 33 N 5 dyz Ryd( 3d) 0.00053 2.65501 34 N 5 dx2y2 Ryd( 3d) 0.00000 2.13652 35 N 5 dz2 Ryd( 3d) 0.00000 2.13652 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.04657 0.00000 0.91698 0.03645 0.95343 H 2 0.04657 0.00000 0.91698 0.03645 0.95343 H 3 0.04657 0.00000 0.91698 0.03645 0.95343 H 4 0.04657 0.00000 0.91698 0.03645 0.95343 N 5 -1.18628 2.00000 6.13062 0.05566 8.18628 ======================================================================= * Total * -1.00000 2.00000 9.79855 0.20146 12.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 9.79855 ( 97.9855% of 10) Natural Minimal Basis 11.79854 ( 98.3212% of 12) Natural Rydberg Basis 0.20146 ( 1.6788% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.92)2S( 0.04) H 2 1S( 0.92)2S( 0.04) H 3 1S( 0.92)2S( 0.04) H 4 1S( 0.92)2S( 0.04) N 5 [core]2S( 1.94)2p( 4.19)3S( 0.05) 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 10.96345 1.03655 1 4 0 1 4 4 0.13 2(2) 1.90 10.96345 1.03655 1 4 0 1 4 4 0.13 3(1) 1.80 10.96345 1.03655 1 4 0 1 4 4 0.13 4(2) 1.80 10.96345 1.03655 1 4 0 1 4 4 0.13 5(1) 1.70 10.96345 1.03655 1 4 0 1 0 4 0.13 6(2) 1.70 10.96345 1.03655 1 4 0 1 0 4 0.13 7(1) 1.60 10.96345 1.03655 1 4 0 1 0 4 0.13 8(2) 1.60 10.96345 1.03655 1 4 0 1 0 4 0.13 9(1) 1.50 10.96345 1.03655 1 4 0 1 0 4 0.13 10(2) 1.50 10.96345 1.03655 1 4 0 1 0 4 0.13 11(1) 1.90 10.96345 1.03655 1 4 0 1 4 4 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 8.96345 ( 89.634% of 10) ================== ============================ Total Lewis 10.96345 ( 91.362% of 12) ----------------------------------------------------- Valence non-Lewis 0.86669 ( 7.222% of 12) Rydberg non-Lewis 0.16986 ( 1.416% of 12) ================== ============================ Total non-Lewis 1.03655 ( 8.638% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.75588) BD ( 1) H 1 - N 5 ( 45.11%) 0.6716* H 1 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 -0.0154 -0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0097 0.0097 0.0097 0.0000 0.0000 2. (1.75588) BD ( 1) H 2 - N 5 ( 45.11%) 0.6716* H 2 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 -0.0154 0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0097 0.0097 0.0097 0.0000 0.0000 3. (1.75588) BD ( 1) H 3 - N 5 ( 45.11%) 0.6716* H 3 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 0.0154 -0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0097 -0.0097 0.0097 0.0000 0.0000 4. (1.75588) BD ( 1) H 4 - N 5 ( 45.11%) 0.6716* H 4 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 0.0154 0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0097 -0.0097 0.0097 0.0000 0.0000 5. (2.00000) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.93993) LP ( 1) N 5 s(100.00%) 0.0000 0.9997 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.04228) RY*( 1) H 1 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 -0.0466 -0.0466 -0.0466 8. (0.00009) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 9. (0.00009) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 10. (0.00001) RY*( 4) H 1 s( 0.72%)p99.99( 99.28%) 11. (0.04228) RY*( 1) H 2 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 0.0466 0.0466 -0.0466 12. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 13. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 14. (0.00001) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 15. (0.04228) RY*( 1) H 3 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 0.0466 -0.0466 0.0466 16. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 17. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 18. (0.00001) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 19. (0.04228) RY*( 1) H 4 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 -0.0466 0.0466 0.0466 20. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 21. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 22. (0.00001) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 23. (0.00000) RY*( 1) N 5 s(100.00%) 24. (0.00000) RY*( 2) N 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 3) N 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) N 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 28. (0.00000) RY*( 6) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 29. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 30. (0.00000) RY*( 8) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 9) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.21667) BD*( 1) H 1 - N 5 ( 54.89%) 0.7409* H 1 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 -0.0154 -0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0097 0.0097 0.0097 0.0000 0.0000 33. (0.21667) BD*( 1) H 2 - N 5 ( 54.89%) 0.7409* H 2 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 -0.0154 0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0097 0.0097 0.0097 0.0000 0.0000 34. (0.21667) BD*( 1) H 3 - N 5 ( 54.89%) 0.7409* H 3 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 0.0154 -0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0097 -0.0097 0.0097 0.0000 0.0000 35. (0.21667) BD*( 1) H 4 - N 5 ( 54.89%) 0.7409* H 4 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 0.0154 0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0097 -0.0097 0.0097 0.0000 0.0000 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) H 1 - N 5 125.3 225.0 -- -- -- 125.3 225.0 180.0 2. BD ( 1) H 2 - N 5 125.3 45.0 -- -- -- 125.3 45.0 180.0 3. BD ( 1) H 3 - N 5 54.7 315.0 -- -- -- 54.7 315.0 180.0 4. BD ( 1) H 4 - N 5 54.7 135.0 -- -- -- 54.7 135.0 180.0 32. BD*( 1) H 1 - N 5 125.3 225.0 -- -- -- 125.3 225.0 180.0 33. BD*( 1) H 2 - N 5 125.3 45.0 -- -- -- 125.3 45.0 180.0 34. BD*( 1) H 3 - N 5 54.7 315.0 -- -- -- 54.7 315.0 180.0 35. BD*( 1) H 4 - N 5 54.7 135.0 -- -- -- 54.7 135.0 180.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 5 / 7. RY*( 1) H 1 3.53 0.98 0.055 1. BD ( 1) H 1 - N 5 / 11. RY*( 1) H 2 4.57 0.98 0.063 1. BD ( 1) H 1 - N 5 / 15. RY*( 1) H 3 4.57 0.98 0.063 1. BD ( 1) H 1 - N 5 / 19. RY*( 1) H 4 4.57 0.98 0.063 1. BD ( 1) H 1 - N 5 / 32. BD*( 1) H 1 - N 5 31.46 0.51 0.114 1. BD ( 1) H 1 - N 5 / 33. BD*( 1) H 2 - N 5 94.57 0.51 0.197 1. BD ( 1) H 1 - N 5 / 34. BD*( 1) H 3 - N 5 94.57 0.51 0.197 1. BD ( 1) H 1 - N 5 / 35. BD*( 1) H 4 - N 5 94.57 0.51 0.197 2. BD ( 1) H 2 - N 5 / 7. RY*( 1) H 1 4.57 0.98 0.063 2. BD ( 1) H 2 - N 5 / 11. RY*( 1) H 2 3.53 0.98 0.055 2. BD ( 1) H 2 - N 5 / 15. RY*( 1) H 3 4.57 0.98 0.063 2. BD ( 1) H 2 - N 5 / 19. RY*( 1) H 4 4.57 0.98 0.063 2. BD ( 1) H 2 - N 5 / 32. BD*( 1) H 1 - N 5 94.57 0.51 0.197 2. BD ( 1) H 2 - N 5 / 33. BD*( 1) H 2 - N 5 31.46 0.51 0.114 2. BD ( 1) H 2 - N 5 / 34. BD*( 1) H 3 - N 5 94.57 0.51 0.197 2. BD ( 1) H 2 - N 5 / 35. BD*( 1) H 4 - N 5 94.57 0.51 0.197 3. BD ( 1) H 3 - N 5 / 7. RY*( 1) H 1 4.57 0.98 0.063 3. BD ( 1) H 3 - N 5 / 11. RY*( 1) H 2 4.57 0.98 0.063 3. BD ( 1) H 3 - N 5 / 15. RY*( 1) H 3 3.53 0.98 0.055 3. BD ( 1) H 3 - N 5 / 19. RY*( 1) H 4 4.57 0.98 0.063 3. BD ( 1) H 3 - N 5 / 32. BD*( 1) H 1 - N 5 94.57 0.51 0.197 3. BD ( 1) H 3 - N 5 / 33. BD*( 1) H 2 - N 5 94.57 0.51 0.197 3. BD ( 1) H 3 - N 5 / 34. BD*( 1) H 3 - N 5 31.46 0.51 0.114 3. BD ( 1) H 3 - N 5 / 35. BD*( 1) H 4 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 7. RY*( 1) H 1 4.57 0.98 0.063 4. BD ( 1) H 4 - N 5 / 11. RY*( 1) H 2 4.57 0.98 0.063 4. BD ( 1) H 4 - N 5 / 15. RY*( 1) H 3 4.57 0.98 0.063 4. BD ( 1) H 4 - N 5 / 19. RY*( 1) H 4 3.53 0.98 0.055 4. BD ( 1) H 4 - N 5 / 32. BD*( 1) H 1 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 33. BD*( 1) H 2 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 34. BD*( 1) H 3 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 35. BD*( 1) H 4 - N 5 31.46 0.51 0.114 5. CR ( 1) N 5 / 32. BD*( 1) H 1 - N 5 3.57 14.57 0.216 5. CR ( 1) N 5 / 33. BD*( 1) H 2 - N 5 3.57 14.57 0.216 5. CR ( 1) N 5 / 34. BD*( 1) H 3 - N 5 3.57 14.57 0.216 5. CR ( 1) N 5 / 35. BD*( 1) H 4 - N 5 3.57 14.57 0.216 6. LP ( 1) N 5 / 7. RY*( 1) H 1 6.75 1.32 0.085 6. LP ( 1) N 5 / 11. RY*( 1) H 2 6.75 1.32 0.085 6. LP ( 1) N 5 / 15. RY*( 1) H 3 6.75 1.32 0.085 6. LP ( 1) N 5 / 19. RY*( 1) H 4 6.75 1.32 0.085 6. LP ( 1) N 5 / 32. BD*( 1) H 1 - N 5 14.03 0.85 0.101 6. LP ( 1) N 5 / 33. BD*( 1) H 2 - N 5 14.03 0.85 0.101 6. LP ( 1) N 5 / 34. BD*( 1) H 3 - N 5 14.03 0.85 0.101 6. LP ( 1) N 5 / 35. BD*( 1) H 4 - N 5 14.03 0.85 0.101 32. BD*( 1) H 1 - N 5 / 7. RY*( 1) H 1 11.79 0.47 0.185 32. BD*( 1) H 1 - N 5 / 10. RY*( 4) H 1 0.71 2.49 0.114 32. BD*( 1) H 1 - N 5 / 11. RY*( 1) H 2 1.22 0.47 0.059 32. BD*( 1) H 1 - N 5 / 15. RY*( 1) H 3 1.22 0.47 0.059 32. BD*( 1) H 1 - N 5 / 19. RY*( 1) H 4 1.22 0.47 0.059 32. BD*( 1) H 1 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 32. BD*( 1) H 1 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 32. BD*( 1) H 1 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 33. BD*( 1) H 2 - N 5 / 7. RY*( 1) H 1 1.22 0.47 0.059 33. BD*( 1) H 2 - N 5 / 11. RY*( 1) H 2 11.79 0.47 0.185 33. BD*( 1) H 2 - N 5 / 14. RY*( 4) H 2 0.71 2.49 0.114 33. BD*( 1) H 2 - N 5 / 15. RY*( 1) H 3 1.22 0.47 0.059 33. BD*( 1) H 2 - N 5 / 19. RY*( 1) H 4 1.22 0.47 0.059 33. BD*( 1) H 2 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 33. BD*( 1) H 2 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 33. BD*( 1) H 2 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 34. BD*( 1) H 3 - N 5 / 7. RY*( 1) H 1 1.22 0.47 0.059 34. BD*( 1) H 3 - N 5 / 11. RY*( 1) H 2 1.22 0.47 0.059 34. BD*( 1) H 3 - N 5 / 15. RY*( 1) H 3 11.79 0.47 0.185 34. BD*( 1) H 3 - N 5 / 18. RY*( 4) H 3 0.71 2.49 0.114 34. BD*( 1) H 3 - N 5 / 19. RY*( 1) H 4 1.22 0.47 0.059 34. BD*( 1) H 3 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 34. BD*( 1) H 3 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 34. BD*( 1) H 3 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 35. BD*( 1) H 4 - N 5 / 7. RY*( 1) H 1 1.22 0.47 0.059 35. BD*( 1) H 4 - N 5 / 11. RY*( 1) H 2 1.22 0.47 0.059 35. BD*( 1) H 4 - N 5 / 15. RY*( 1) H 3 1.22 0.47 0.059 35. BD*( 1) H 4 - N 5 / 19. RY*( 1) H 4 11.79 0.47 0.185 35. BD*( 1) H 4 - N 5 / 22. RY*( 4) H 4 0.71 2.49 0.114 35. BD*( 1) H 4 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 35. BD*( 1) H 4 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 35. BD*( 1) H 4 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) H 1 - N 5 1.75588 0.01506 33(g),34(g),35(g),32(g) 11(v),15(v),19(v),7(g) 2. BD ( 1) H 2 - N 5 1.75588 0.01506 32(g),34(g),35(g),33(g),7(v) 15(v),19(v),11(g) 3. BD ( 1) H 3 - N 5 1.75588 0.01506 32(g),33(g),35(g),34(g),7(v) 11(v),19(v),15(g) 4. BD ( 1) H 4 - N 5 1.75588 0.01506 32(g),33(g),34(g),35(g),7(v) 11(v),15(v),19(g) 5. CR ( 1) N 5 2.00000 -14.04904 32(g),33(g),34(g),35(g) 6. LP ( 1) N 5 1.93993 -0.32421 32(g),33(g),34(g),35(g),7(v) 11(v),15(v),19(v) 7. RY*( 1) H 1 0.04228 0.99411 8. RY*( 2) H 1 0.00009 2.47814 9. RY*( 3) H 1 0.00009 2.47814 10. RY*( 4) H 1 0.00001 3.01157 11. RY*( 1) H 2 0.04228 0.99411 12. RY*( 2) H 2 0.00009 2.47814 13. RY*( 3) H 2 0.00009 2.47814 14. RY*( 4) H 2 0.00001 3.01157 15. RY*( 1) H 3 0.04228 0.99411 16. RY*( 2) H 3 0.00009 2.47814 17. RY*( 3) H 3 0.00009 2.47814 18. RY*( 4) H 3 0.00001 3.01157 19. RY*( 1) H 4 0.04228 0.99411 20. RY*( 2) H 4 0.00009 2.47814 21. RY*( 3) H 4 0.00009 2.47814 22. RY*( 4) H 4 0.00001 3.01157 23. RY*( 1) N 5 0.00000 4.01109 24. RY*( 2) N 5 0.00000 1.01658 25. RY*( 3) N 5 0.00000 1.01658 26. RY*( 4) N 5 0.00000 1.01658 27. RY*( 5) N 5 0.00000 2.65243 28. RY*( 6) N 5 0.00000 2.65243 29. RY*( 7) N 5 0.00000 2.65243 30. RY*( 8) N 5 0.00000 2.13652 31. RY*( 9) N 5 0.00000 2.13652 32. BD*( 1) H 1 - N 5 0.21667 0.52205 35(g),34(g),33(g),7(g),11(v) 15(v),19(v),10(g),24(g) 25(g),26(g) 33. BD*( 1) H 2 - N 5 0.21667 0.52205 34(g),35(g),32(g),11(g),7(v) 15(v),19(v),14(g),24(g) 25(g),26(g) 34. BD*( 1) H 3 - N 5 0.21667 0.52205 33(g),35(g),32(g),15(g),7(v) 11(v),19(v),18(g),24(g) 25(g),26(g) 35. BD*( 1) H 4 - N 5 0.21667 0.52205 32(g),34(g),33(g),19(g),7(v) 11(v),15(v),22(g),24(g) 25(g),26(g) ------------------------------- Total Lewis 10.96345 ( 91.3621%) Valence non-Lewis 0.86669 ( 7.2224%) Rydberg non-Lewis 0.16986 ( 1.4155%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 -1.00000 1|1| IMPERIAL COLLEGE-CHWS-122|FOpt|RB3LYP|6-31G(d,p)|H4N1(1-)|KS4817| 08-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||nh4 optimization||-1,1|H,-0.0000000034, -0.0000000026,1.1868005238|H,0.0000000001,-1.1189262626,-0.3956001758| H,-0.9690185675,0.5594631335,-0.3956001749|H,0.9690185708,0.5594631317 ,-0.3956001694|N,0.,0.,0.0000000009||Version=EM64W-G09RevD.01|State=1- A1|HF=-56.9181463|RMSD=7.272e-009|RMSF=8.546e-006|Dipole=0.,0.,0.|Quad rupole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(H1)]||@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 09:31:59 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_nh4_optf_pop.chk" ---------------- nh4 optimization ---------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.0000000034,-0.0000000026,1.1868005238 H,0,0.0000000001,-1.1189262626,-0.3956001758 H,0,-0.9690185675,0.5594631335,-0.3956001749 H,0,0.9690185708,0.5594631317,-0.3956001694 N,0,0.,0.,0.0000000009 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.1868 calculate D2E/DX2 analytically ! ! R2 R(2,5) 1.1868 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.1868 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1868 calculate D2E/DX2 analytically ! ! A1 A(1,5,2) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(1,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(1,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(2,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(2,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(1,5,3,2) -120.0 calculate D2E/DX2 analytically ! ! D2 D(1,5,4,2) 120.0 calculate D2E/DX2 analytically ! ! D3 D(1,5,4,3) -120.0 calculate D2E/DX2 analytically ! ! D4 D(2,5,4,3) 120.0 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 1 0 0.000000 0.000000 1.186801 2 1 0 0.000000 -1.118926 -0.395600 3 1 0 -0.969019 0.559463 -0.395600 4 1 0 0.969019 0.559463 -0.395600 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.938037 0.000000 3 H 1.938037 1.938037 0.000000 4 H 1.938037 1.938037 1.938037 0.000000 5 N 1.186801 1.186801 1.186801 1.186801 0.000000 Stoichiometry H4N(1-) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.685200 0.685200 0.685200 2 1 0 -0.685200 -0.685200 0.685200 3 1 0 -0.685200 0.685200 -0.685200 4 1 0 0.685200 -0.685200 -0.685200 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 133.5081760 133.5081760 133.5081760 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 8 symmetry adapted cartesian basis functions of B3 symmetry. There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 14.1230836478 Hartrees. NAtoms= 5 NActive= 5 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= 35 RedAO= T EigKep= 4.06D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ks4817\Desktop\1styearlab\ks4817_nh4_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1086809. 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) = -56.9181462619 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.9990 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 35 NOA= 6 NOB= 6 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=1062814. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.93D-15 1.11D-08 XBig12= 1.03D+02 9.83D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.93D-15 1.11D-08 XBig12= 3.78D+00 9.11D-01. 9 vectors produced by pass 2 Test12= 1.93D-15 1.11D-08 XBig12= 7.05D-03 2.99D-02. 9 vectors produced by pass 3 Test12= 1.93D-15 1.11D-08 XBig12= 1.18D-05 1.19D-03. 9 vectors produced by pass 4 Test12= 1.93D-15 1.11D-08 XBig12= 5.52D-09 2.59D-05. 4 vectors produced by pass 5 Test12= 1.93D-15 1.11D-08 XBig12= 3.31D-12 6.79D-07. 3 vectors produced by pass 6 Test12= 1.93D-15 1.11D-08 XBig12= 1.51D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 52 with 9 vectors. Isotropic polarizability for W= 0.000000 37.85 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) (T2) (T2) (T2) (A1) Virtual (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.09488 -0.57450 -0.17417 -0.17417 -0.17417 Alpha occ. eigenvalues -- 0.18702 Alpha virt. eigenvalues -- 0.32916 0.32916 0.32916 0.94389 0.94389 Alpha virt. eigenvalues -- 0.94389 0.98652 1.02410 1.02410 1.02410 Alpha virt. eigenvalues -- 1.47147 1.63574 1.63574 2.19912 2.19912 Alpha virt. eigenvalues -- 2.19912 2.27951 2.27951 2.27951 2.76671 Alpha virt. eigenvalues -- 2.76671 2.76671 2.94756 2.94756 3.02826 Alpha virt. eigenvalues -- 3.48445 3.48445 3.48445 4.18542 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.09488 -0.57450 -0.17417 -0.17417 -0.17417 1 1 H 1S 0.00026 0.09627 0.14895 0.14895 0.14895 2 2S -0.00043 0.02143 0.14563 0.14563 0.14563 3 3PX -0.00010 -0.00817 0.00086 -0.00759 -0.00759 4 3PY -0.00010 -0.00817 -0.00759 0.00086 -0.00759 5 3PZ -0.00010 -0.00817 -0.00759 -0.00759 0.00086 6 2 H 1S 0.00026 0.09627 -0.14895 -0.14895 0.14895 7 2S -0.00043 0.02143 -0.14563 -0.14563 0.14563 8 3PX 0.00010 0.00817 0.00086 -0.00759 0.00759 9 3PY 0.00010 0.00817 -0.00759 0.00086 0.00759 10 3PZ -0.00010 -0.00817 0.00759 0.00759 0.00086 11 3 H 1S 0.00026 0.09627 -0.14895 0.14895 -0.14895 12 2S -0.00043 0.02143 -0.14563 0.14563 -0.14563 13 3PX 0.00010 0.00817 0.00086 0.00759 -0.00759 14 3PY -0.00010 -0.00817 0.00759 0.00086 0.00759 15 3PZ 0.00010 0.00817 -0.00759 0.00759 0.00086 16 4 H 1S 0.00026 0.09627 0.14895 -0.14895 -0.14895 17 2S -0.00043 0.02143 0.14563 -0.14563 -0.14563 18 3PX -0.00010 -0.00817 0.00086 0.00759 0.00759 19 3PY 0.00010 0.00817 0.00759 0.00086 -0.00759 20 3PZ 0.00010 0.00817 0.00759 -0.00759 0.00086 21 5 N 1S 0.99264 -0.20623 0.00000 0.00000 0.00000 22 2S 0.03468 0.44897 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.47053 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.47053 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.47053 26 3S 0.00455 0.45884 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.26441 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.26441 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.26441 30 4XX -0.00855 -0.00560 0.00000 0.00000 0.00000 31 4YY -0.00855 -0.00560 0.00000 0.00000 0.00000 32 4ZZ -0.00855 -0.00560 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.01473 34 4XZ 0.00000 0.00000 0.00000 0.01473 0.00000 35 4YZ 0.00000 0.00000 0.01473 0.00000 0.00000 6 7 8 9 10 (A1)--O (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.18702 0.32916 0.32916 0.32916 0.94389 1 1 H 1S -0.09173 -0.08389 -0.08389 -0.08389 -0.50025 2 2S -0.63726 -0.76632 -0.76632 -0.76632 0.25688 3 3PX -0.00264 -0.00386 -0.00386 0.00267 -0.00721 4 3PY -0.00264 -0.00386 0.00267 -0.00386 0.05782 5 3PZ -0.00264 0.00267 -0.00386 -0.00386 -0.00721 6 2 H 1S -0.09173 -0.08389 0.08389 0.08389 0.50025 7 2S -0.63726 -0.76632 0.76632 0.76632 -0.25688 8 3PX 0.00264 0.00386 -0.00386 0.00267 -0.00721 9 3PY 0.00264 0.00386 0.00267 -0.00386 0.05782 10 3PZ -0.00264 0.00267 0.00386 0.00386 0.00721 11 3 H 1S -0.09173 0.08389 -0.08389 0.08389 -0.50025 12 2S -0.63726 0.76632 -0.76632 0.76632 0.25688 13 3PX 0.00264 -0.00386 0.00386 0.00267 0.00721 14 3PY -0.00264 0.00386 0.00267 0.00386 0.05782 15 3PZ 0.00264 0.00267 0.00386 -0.00386 0.00721 16 4 H 1S -0.09173 0.08389 0.08389 -0.08389 0.50025 17 2S -0.63726 0.76632 0.76632 -0.76632 -0.25688 18 3PX -0.00264 0.00386 0.00386 0.00267 0.00721 19 3PY 0.00264 -0.00386 0.00267 0.00386 0.05782 20 3PZ 0.00264 0.00267 -0.00386 0.00386 -0.00721 21 5 N 1S -0.14606 0.00000 0.00000 0.00000 0.00000 22 2S 0.22836 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.43579 0.00000 24 2PY 0.00000 0.00000 0.43579 0.00000 -0.37833 25 2PZ 0.00000 0.43579 0.00000 0.00000 0.00000 26 3S 1.52393 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.85940 0.00000 28 3PY 0.00000 0.00000 0.85940 0.00000 0.81916 29 3PZ 0.00000 0.85940 0.00000 0.00000 0.00000 30 4XX -0.03805 0.00000 0.00000 0.00000 0.00000 31 4YY -0.03805 0.00000 0.00000 0.00000 0.00000 32 4ZZ -0.03805 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 -0.01122 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.01122 0.00000 -0.19611 35 4YZ 0.00000 0.00000 0.00000 -0.01122 0.00000 11 12 13 14 15 (T2)--V (T2)--V (A1)--V (T2)--V (T2)--V Eigenvalues -- 0.94389 0.94389 0.98652 1.02410 1.02410 1 1 H 1S -0.50025 -0.50025 0.54509 0.29361 0.29361 2 2S 0.25688 0.25688 -0.61926 -0.81731 -0.81731 3 3PX 0.05782 -0.00721 0.03302 0.03857 0.03857 4 3PY -0.00721 -0.00721 0.03302 0.03857 0.03537 5 3PZ -0.00721 0.05782 0.03302 0.03537 0.03857 6 2 H 1S 0.50025 -0.50025 0.54509 0.29361 -0.29361 7 2S -0.25688 0.25688 -0.61926 -0.81731 0.81731 8 3PX 0.05782 0.00721 -0.03302 -0.03857 0.03857 9 3PY -0.00721 0.00721 -0.03302 -0.03857 0.03537 10 3PZ 0.00721 0.05782 0.03302 0.03537 -0.03857 11 3 H 1S 0.50025 0.50025 0.54509 -0.29361 0.29361 12 2S -0.25688 -0.25688 -0.61926 0.81731 -0.81731 13 3PX 0.05782 -0.00721 -0.03302 0.03857 -0.03857 14 3PY 0.00721 0.00721 0.03302 -0.03857 0.03537 15 3PZ -0.00721 0.05782 -0.03302 0.03537 -0.03857 16 4 H 1S -0.50025 0.50025 0.54509 -0.29361 -0.29361 17 2S 0.25688 -0.25688 -0.61926 0.81731 0.81731 18 3PX 0.05782 0.00721 0.03302 -0.03857 -0.03857 19 3PY 0.00721 -0.00721 -0.03302 0.03857 0.03537 20 3PZ 0.00721 0.05782 -0.03302 0.03537 0.03857 21 5 N 1S 0.00000 0.00000 0.04288 0.00000 0.00000 22 2S 0.00000 0.00000 -0.76186 0.00000 0.00000 23 2PX -0.37833 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 -0.90845 25 2PZ 0.00000 -0.37833 0.00000 -0.90845 0.00000 26 3S 0.00000 0.00000 1.58433 0.00000 0.00000 27 3PX 0.81916 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 1.46645 29 3PZ 0.00000 0.81916 0.00000 1.46645 0.00000 30 4XX 0.00000 0.00000 -0.06645 0.00000 0.00000 31 4YY 0.00000 0.00000 -0.06645 0.00000 0.00000 32 4ZZ 0.00000 0.00000 -0.06645 0.00000 0.00000 33 4XY 0.00000 -0.19611 0.00000 0.11494 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.11494 35 4YZ -0.19611 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (T2)--V (A1)--V (E)--V (E)--V (T2)--V Eigenvalues -- 1.02410 1.47147 1.63574 1.63574 2.19912 1 1 H 1S 0.29361 -0.40746 0.00000 0.00000 -0.34087 2 2S -0.81731 -0.45792 0.00000 0.00000 0.11128 3 3PX 0.03537 0.00228 0.19818 -0.03802 -0.07810 4 3PY 0.03857 0.00228 -0.13202 -0.15262 -0.23765 5 3PZ 0.03857 0.00228 -0.06616 0.19064 -0.07810 6 2 H 1S -0.29361 -0.40746 0.00000 0.00000 0.34087 7 2S 0.81731 -0.45792 0.00000 0.00000 -0.11128 8 3PX 0.03537 -0.00228 -0.19818 0.03802 -0.07810 9 3PY 0.03857 -0.00228 0.13202 0.15262 -0.23765 10 3PZ -0.03857 0.00228 -0.06616 0.19064 0.07810 11 3 H 1S -0.29361 -0.40746 0.00000 0.00000 -0.34087 12 2S 0.81731 -0.45792 0.00000 0.00000 0.11128 13 3PX 0.03537 -0.00228 -0.19818 0.03802 0.07810 14 3PY -0.03857 0.00228 -0.13202 -0.15262 -0.23765 15 3PZ 0.03857 -0.00228 0.06616 -0.19064 0.07810 16 4 H 1S 0.29361 -0.40746 0.00000 0.00000 0.34087 17 2S -0.81731 -0.45792 0.00000 0.00000 -0.11128 18 3PX 0.03537 0.00228 0.19818 -0.03802 0.07810 19 3PY -0.03857 -0.00228 0.13202 0.15262 -0.23765 20 3PZ -0.03857 -0.00228 0.06616 -0.19064 -0.07810 21 5 N 1S 0.00000 -0.09376 0.00000 0.00000 0.00000 22 2S 0.00000 -1.60896 0.00000 0.00000 0.00000 23 2PX -0.90845 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 -0.27923 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 0.00000 3.77055 0.00000 0.00000 0.00000 27 3PX 1.46645 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.48512 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 -0.30245 0.69702 -0.13374 0.00000 31 4YY 0.00000 -0.30245 -0.46433 -0.53677 0.00000 32 4ZZ 0.00000 -0.30245 -0.23269 0.67050 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.68509 35 4YZ 0.11494 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T2)--V (T2)--V (T1)--V (T1)--V (T1)--V Eigenvalues -- 2.19912 2.19912 2.27951 2.27951 2.27951 1 1 H 1S -0.34087 -0.34087 0.00000 0.00000 0.00000 2 2S 0.11128 0.11128 0.00000 0.00000 0.00000 3 3PX -0.23765 -0.07810 0.00000 0.35448 0.35448 4 3PY -0.07810 -0.07810 0.35448 -0.35448 0.00000 5 3PZ -0.07810 -0.23765 -0.35448 0.00000 -0.35448 6 2 H 1S 0.34087 -0.34087 0.00000 0.00000 0.00000 7 2S -0.11128 0.11128 0.00000 0.00000 0.00000 8 3PX -0.23765 0.07810 0.00000 -0.35448 0.35448 9 3PY -0.07810 0.07810 0.35448 0.35448 0.00000 10 3PZ 0.07810 -0.23765 0.35448 0.00000 0.35448 11 3 H 1S 0.34087 0.34087 0.00000 0.00000 0.00000 12 2S -0.11128 -0.11128 0.00000 0.00000 0.00000 13 3PX -0.23765 -0.07810 0.00000 0.35448 -0.35448 14 3PY 0.07810 0.07810 -0.35448 0.35448 0.00000 15 3PZ -0.07810 -0.23765 -0.35448 0.00000 0.35448 16 4 H 1S -0.34087 0.34087 0.00000 0.00000 0.00000 17 2S 0.11128 -0.11128 0.00000 0.00000 0.00000 18 3PX -0.23765 0.07810 0.00000 -0.35448 -0.35448 19 3PY 0.07810 -0.07810 -0.35448 -0.35448 0.00000 20 3PZ 0.07810 -0.23765 0.35448 0.00000 -0.35448 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX -0.27923 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 -0.27923 0.00000 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.48512 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.48512 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.68509 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.68509 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.76671 2.76671 2.76671 2.94756 2.94756 1 1 H 1S -0.03080 -0.03080 -0.03080 0.00000 0.00000 2 2S -0.19855 -0.19855 -0.19855 0.00000 0.00000 3 3PX 0.25083 -0.40374 0.25083 -0.37254 0.10366 4 3PY 0.25083 0.25083 -0.40374 0.27604 0.27080 5 3PZ -0.40374 0.25083 0.25083 0.09650 -0.37446 6 2 H 1S -0.03080 0.03080 0.03080 0.00000 0.00000 7 2S -0.19855 0.19855 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0.00000 28 3PY 0.00000 0.00000 0.71704 0.00000 0.00000 29 3PZ 0.71704 0.00000 0.00000 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.77213 -0.21484 31 4YY 0.00000 0.00000 0.00000 -0.57213 -0.56127 32 4ZZ 0.00000 0.00000 0.00000 -0.20001 0.77611 33 4XY -0.36291 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 -0.36291 0.00000 0.00000 35 4YZ 0.00000 -0.36291 0.00000 0.00000 0.00000 31 32 33 34 35 (A1)--V (T2)--V (T2)--V (T2)--V (A1)--V Eigenvalues -- 3.02826 3.48445 3.48445 3.48445 4.18542 1 1 H 1S -0.16764 -0.34308 -0.34308 -0.34308 0.15172 2 2S -0.38042 -0.34679 -0.34679 -0.34679 -0.25544 3 3PX 0.32599 0.33189 0.37957 0.37957 -0.19423 4 3PY 0.32599 0.37957 0.37957 0.33189 -0.19423 5 3PZ 0.32599 0.37957 0.33189 0.37957 -0.19423 6 2 H 1S -0.16764 0.34308 -0.34308 0.34308 0.15172 7 2S -0.38042 0.34679 -0.34679 0.34679 -0.25544 8 3PX -0.32599 0.33189 -0.37957 0.37957 0.19423 9 3PY -0.32599 0.37957 -0.37957 0.33189 0.19423 10 3PZ 0.32599 -0.37957 0.33189 -0.37957 -0.19423 11 3 H 1S 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3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00008 0.00880 0.00001 0.00000 0.00001 12 2S 0.00880 0.26131 -0.00016 0.00000 -0.00016 13 3PX 0.00001 -0.00016 0.00000 0.00000 0.00000 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 16 4 H 1S -0.00008 0.00880 0.00000 0.00001 0.00001 17 2S 0.00880 0.26131 0.00000 -0.00016 -0.00016 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00001 -0.00016 0.00000 0.00000 0.00000 20 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 6 7 8 9 10 6 2 H 1S 0.16848 7 2S 0.16535 0.94036 8 3PX 0.00000 0.00000 0.00038 9 3PY 0.00000 0.00000 0.00000 0.00038 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 11 3 H 1S -0.00008 0.00880 0.00000 0.00001 0.00001 12 2S 0.00880 0.26131 0.00000 -0.00016 -0.00016 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00001 -0.00016 0.00000 0.00000 0.00000 15 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 16 4 H 1S -0.00008 0.00880 0.00001 0.00000 0.00001 17 2S 0.00880 0.26131 -0.00016 0.00000 -0.00016 18 3PX 0.00001 -0.00016 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00001 -0.00016 0.00000 0.00000 0.00000 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 11 12 13 14 15 11 3 H 1S 0.16848 12 2S 0.16535 0.94036 13 3PX 0.00000 0.00000 0.00038 14 3PY 0.00000 0.00000 0.00000 0.00038 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 16 4 H 1S -0.00008 0.00880 0.00001 0.00001 0.00000 17 2S 0.00880 0.26131 -0.00016 -0.00016 0.00000 18 3PX 0.00001 -0.00016 0.00000 0.00000 0.00000 19 3PY 0.00001 -0.00016 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 16 17 18 19 20 16 4 H 1S 0.16848 17 2S 0.16535 0.94036 18 3PX 0.00000 0.00000 0.00038 19 3PY 0.00000 0.00000 0.00000 0.00038 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00038 21 5 N 1S -0.00019 0.01133 -0.00004 -0.00004 -0.00004 22 2S 0.00716 -0.09644 0.00104 0.00104 0.00104 23 2PX 0.01809 0.01501 -0.00004 0.00089 0.00089 24 2PY 0.01809 0.01501 0.00089 -0.00004 0.00089 25 2PZ 0.01809 0.01501 0.00089 0.00089 -0.00004 26 3S -0.06243 -1.19596 0.00176 0.00176 0.00176 27 3PX 0.02359 0.02468 0.00003 0.00046 0.00046 28 3PY 0.02359 0.02468 0.00046 0.00003 0.00046 29 3PZ 0.02359 0.02468 0.00046 0.00046 0.00003 30 4XX 0.00110 0.01664 -0.00001 -0.00005 -0.00005 31 4YY 0.00110 0.01664 -0.00005 -0.00001 -0.00005 32 4ZZ 0.00110 0.01664 -0.00005 -0.00005 -0.00001 33 4XY 0.00074 0.00021 0.00002 0.00002 0.00000 34 4XZ 0.00074 0.00021 0.00002 0.00000 0.00002 35 4YZ 0.00074 0.00021 0.00000 0.00002 0.00002 21 22 23 24 25 21 5 N 1S 2.09841 22 2S -0.04067 0.50985 23 2PX 0.00000 0.00000 0.44279 24 2PY 0.00000 0.00000 0.00000 0.44279 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.44279 26 3S -0.10748 0.85953 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.12921 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.12921 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.12921 30 4XX -0.00018 -0.01463 0.00000 0.00000 0.00000 31 4YY -0.00018 -0.01463 0.00000 0.00000 0.00000 32 4ZZ -0.00018 -0.01463 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 5.06586 27 3PX 0.00000 0.13982 28 3PY 0.00000 0.00000 0.13982 29 3PZ 0.00000 0.00000 0.00000 0.13982 30 4XX -0.08124 0.00000 0.00000 0.00000 0.00311 31 4YY -0.08124 0.00000 0.00000 0.00000 0.00104 32 4ZZ -0.08124 0.00000 0.00000 0.00000 0.00104 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00311 32 4ZZ 0.00104 0.00311 33 4XY 0.00000 0.00000 0.00043 34 4XZ 0.00000 0.00000 0.00000 0.00043 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00043 Gross orbital populations: 1 1 1 H 1S 0.43512 2 2S 0.80366 3 3PX 0.00545 4 3PY 0.00545 5 3PZ 0.00545 6 2 H 1S 0.43512 7 2S 0.80366 8 3PX 0.00545 9 3PY 0.00545 10 3PZ 0.00545 11 3 H 1S 0.43512 12 2S 0.80366 13 3PX 0.00545 14 3PY 0.00545 15 3PZ 0.00545 16 4 H 1S 0.43512 17 2S 0.80366 18 3PX 0.00545 19 3PY 0.00545 20 3PZ 0.00545 21 5 N 1S 1.99379 22 2S 0.94018 23 2PX 0.71135 24 2PY 0.71135 25 2PZ 0.71135 26 3S 0.56179 27 3PX 0.46589 28 3PY 0.46589 29 3PZ 0.46589 30 4XX -0.02034 31 4YY -0.02034 32 4ZZ -0.02034 33 4XY 0.00436 34 4XZ 0.00436 35 4YZ 0.00436 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 1.440679 0.278231 0.278231 0.278231 -1.020252 2 H 0.278231 1.440679 0.278231 0.278231 -1.020252 3 H 0.278231 0.278231 1.440679 0.278231 -1.020252 4 H 0.278231 0.278231 0.278231 1.440679 -1.020252 5 N -1.020252 -1.020252 -1.020252 -1.020252 11.060530 Mulliken charges: 1 1 H -0.255120 2 H -0.255120 3 H -0.255120 4 H -0.255120 5 N 0.020480 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N -1.000000 APT charges: 1 1 H -0.496526 2 H -0.496526 3 H -0.496526 4 H -0.496526 5 N 0.986103 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 5 N -1.000000 Electronic spatial extent (au): = 56.2533 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.2005 YY= -16.2005 ZZ= -16.2005 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -2.4236 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -40.8828 YYYY= -40.8828 ZZZZ= -40.8828 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -14.4902 XXZZ= -14.4902 YYZZ= -14.4902 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.412308364776D+01 E-N=-1.641293579251D+02 KE= 5.697441237189D+01 Symmetry A KE= 4.983938894598D+01 Symmetry B1 KE= 2.378341141971D+00 Symmetry B2 KE= 2.378341141971D+00 Symmetry B3 KE= 2.378341141971D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.094880 21.957801 2 (A1)--O -0.574500 1.835800 3 (T2)--O -0.174173 1.189171 4 (T2)--O -0.174173 1.189171 5 (T2)--O -0.174173 1.189171 6 (A1)--O 0.187024 1.126094 7 (T2)--V 0.329164 1.138996 8 (T2)--V 0.329164 1.138996 9 (T2)--V 0.329164 1.138996 10 (T2)--V 0.943894 1.756840 11 (T2)--V 0.943894 1.756840 12 (T2)--V 0.943894 1.756840 13 (A1)--V 0.986520 2.286423 14 (T2)--V 1.024096 2.815414 15 (T2)--V 1.024096 2.815414 16 (T2)--V 1.024096 2.815414 17 (A1)--V 1.471475 2.155178 18 (E)--V 1.635745 2.350421 19 (E)--V 1.635745 2.350421 20 (T2)--V 2.199124 3.121997 21 (T2)--V 2.199124 3.121997 22 (T2)--V 2.199124 3.121997 23 (T1)--V 2.279507 2.787637 24 (T1)--V 2.279507 2.787637 25 (T1)--V 2.279507 2.787637 26 (T2)--V 2.766711 3.320046 27 (T2)--V 2.766711 3.320046 28 (T2)--V 2.766711 3.320046 29 (E)--V 2.947558 3.662379 30 (E)--V 2.947558 3.662379 31 (A1)--V 3.028258 4.670100 32 (T2)--V 3.484448 4.546222 33 (T2)--V 3.484448 4.546222 34 (T2)--V 3.484448 4.546222 35 (A1)--V 4.185421 9.080388 Total kinetic energy from orbitals= 5.697441237189D+01 Exact polarizability: 37.853 0.000 37.853 0.000 0.000 37.853 Approx polarizability: 69.854 0.000 69.854 0.000 0.000 69.854 ******************************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: nh4 optimization Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.91698 0.15500 2 H 1 S Ryd( 2S) 0.03562 0.99114 3 H 1 px Ryd( 2p) 0.00027 2.66541 4 H 1 py Ryd( 2p) 0.00027 2.66541 5 H 1 pz Ryd( 2p) 0.00027 2.66541 6 H 2 S Val( 1S) 0.91698 0.15500 7 H 2 S Ryd( 2S) 0.03562 0.99114 8 H 2 px Ryd( 2p) 0.00027 2.66541 9 H 2 py Ryd( 2p) 0.00027 2.66541 10 H 2 pz Ryd( 2p) 0.00027 2.66541 11 H 3 S Val( 1S) 0.91698 0.15500 12 H 3 S Ryd( 2S) 0.03562 0.99114 13 H 3 px Ryd( 2p) 0.00027 2.66541 14 H 3 py Ryd( 2p) 0.00027 2.66541 15 H 3 pz Ryd( 2p) 0.00027 2.66541 16 H 4 S Val( 1S) 0.91698 0.15500 17 H 4 S Ryd( 2S) 0.03562 0.99114 18 H 4 px Ryd( 2p) 0.00027 2.66541 19 H 4 py Ryd( 2p) 0.00027 2.66541 20 H 4 pz Ryd( 2p) 0.00027 2.66541 21 N 5 S Cor( 1S) 2.00000 -14.04904 22 N 5 S Val( 2S) 1.94122 -0.32966 23 N 5 S Ryd( 3S) 0.05408 1.37854 24 N 5 S Ryd( 4S) 0.00000 4.01109 25 N 5 px Val( 2p) 1.39647 0.01537 26 N 5 px Ryd( 3p) 0.00000 1.01658 27 N 5 py Val( 2p) 1.39647 0.01537 28 N 5 py Ryd( 3p) 0.00000 1.01658 29 N 5 pz Val( 2p) 1.39647 0.01537 30 N 5 pz Ryd( 3p) 0.00000 1.01658 31 N 5 dxy Ryd( 3d) 0.00053 2.65501 32 N 5 dxz Ryd( 3d) 0.00053 2.65501 33 N 5 dyz Ryd( 3d) 0.00053 2.65501 34 N 5 dx2y2 Ryd( 3d) 0.00000 2.13652 35 N 5 dz2 Ryd( 3d) 0.00000 2.13652 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.04657 0.00000 0.91698 0.03645 0.95343 H 2 0.04657 0.00000 0.91698 0.03645 0.95343 H 3 0.04657 0.00000 0.91698 0.03645 0.95343 H 4 0.04657 0.00000 0.91698 0.03645 0.95343 N 5 -1.18628 2.00000 6.13062 0.05566 8.18628 ======================================================================= * Total * -1.00000 2.00000 9.79855 0.20146 12.00000 Natural Population -------------------------------------------------------- Core 2.00000 (100.0000% of 2) Valence 9.79855 ( 97.9855% of 10) Natural Minimal Basis 11.79854 ( 98.3212% of 12) Natural Rydberg Basis 0.20146 ( 1.6788% of 12) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.92)2S( 0.04) H 2 1S( 0.92)2S( 0.04) H 3 1S( 0.92)2S( 0.04) H 4 1S( 0.92)2S( 0.04) N 5 [core]2S( 1.94)2p( 4.19)3S( 0.05) 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 10.96345 1.03655 1 4 0 1 4 4 0.13 2(2) 1.90 10.96345 1.03655 1 4 0 1 4 4 0.13 3(1) 1.80 10.96345 1.03655 1 4 0 1 4 4 0.13 4(2) 1.80 10.96345 1.03655 1 4 0 1 4 4 0.13 5(1) 1.70 10.96345 1.03655 1 4 0 1 0 4 0.13 6(2) 1.70 10.96345 1.03655 1 4 0 1 0 4 0.13 7(1) 1.60 10.96345 1.03655 1 4 0 1 0 4 0.13 8(2) 1.60 10.96345 1.03655 1 4 0 1 0 4 0.13 9(1) 1.50 10.96345 1.03655 1 4 0 1 0 4 0.13 10(2) 1.50 10.96345 1.03655 1 4 0 1 0 4 0.13 11(1) 1.90 10.96345 1.03655 1 4 0 1 4 4 0.13 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 2.00000 (100.000% of 2) Valence Lewis 8.96345 ( 89.634% of 10) ================== ============================ Total Lewis 10.96345 ( 91.362% of 12) ----------------------------------------------------- Valence non-Lewis 0.86669 ( 7.222% of 12) Rydberg non-Lewis 0.16986 ( 1.416% of 12) ================== ============================ Total non-Lewis 1.03655 ( 8.638% of 12) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.75588) BD ( 1) H 1 - N 5 ( 45.11%) 0.6716* H 1 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 -0.0154 -0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0097 0.0097 0.0097 0.0000 0.0000 2. (1.75588) BD ( 1) H 2 - N 5 ( 45.11%) 0.6716* H 2 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 -0.0154 0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0097 0.0097 0.0097 0.0000 0.0000 3. (1.75588) BD ( 1) H 3 - N 5 ( 45.11%) 0.6716* H 3 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 0.0154 -0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0097 -0.0097 0.0097 0.0000 0.0000 4. (1.75588) BD ( 1) H 4 - N 5 ( 45.11%) 0.6716* H 4 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 0.0154 0.0154 ( 54.89%) 0.7409* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0097 -0.0097 0.0097 0.0000 0.0000 5. (2.00000) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (1.93993) LP ( 1) N 5 s(100.00%) 0.0000 0.9997 0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (0.04228) RY*( 1) H 1 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 -0.0466 -0.0466 -0.0466 8. (0.00009) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 9. (0.00009) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 10. (0.00001) RY*( 4) H 1 s( 0.72%)p99.99( 99.28%) 11. (0.04228) RY*( 1) H 2 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 0.0466 0.0466 -0.0466 12. (0.00009) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 13. (0.00009) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 14. (0.00001) RY*( 4) H 2 s( 0.72%)p99.99( 99.28%) 15. (0.04228) RY*( 1) H 3 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 0.0466 -0.0466 0.0466 16. (0.00009) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 17. (0.00009) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 18. (0.00001) RY*( 4) H 3 s( 0.72%)p99.99( 99.28%) 19. (0.04228) RY*( 1) H 4 s( 99.35%)p 0.01( 0.65%) -0.0869 0.9929 -0.0466 0.0466 0.0466 20. (0.00009) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 21. (0.00009) RY*( 3) H 4 s( 0.00%)p 1.00(100.00%) 22. (0.00001) RY*( 4) H 4 s( 0.72%)p99.99( 99.28%) 23. (0.00000) RY*( 1) N 5 s(100.00%) 24. (0.00000) RY*( 2) N 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 3) N 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 4) N 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 5) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 28. (0.00000) RY*( 6) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 29. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 30. (0.00000) RY*( 8) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*( 9) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.21667) BD*( 1) H 1 - N 5 ( 54.89%) 0.7409* H 1 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 -0.0154 -0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0097 0.0097 0.0097 0.0000 0.0000 33. (0.21667) BD*( 1) H 2 - N 5 ( 54.89%) 0.7409* H 2 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 -0.0154 0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0097 0.0097 0.0097 0.0000 0.0000 34. (0.21667) BD*( 1) H 3 - N 5 ( 54.89%) 0.7409* H 3 s( 99.93%)p 0.00( 0.07%) -0.9960 -0.0850 -0.0154 0.0154 -0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.0131 0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0097 -0.0097 0.0097 0.0000 0.0000 35. (0.21667) BD*( 1) H 4 - N 5 ( 54.89%) 0.7409* H 4 s( 99.93%)p 0.00( 0.07%) 0.9960 0.0850 -0.0154 0.0154 0.0154 ( 45.11%) -0.6716* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.0131 -0.4998 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0097 -0.0097 0.0097 0.0000 0.0000 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) H 1 - N 5 125.3 225.0 -- -- -- 125.3 225.0 180.0 2. BD ( 1) H 2 - N 5 125.3 45.0 -- -- -- 125.3 45.0 180.0 3. BD ( 1) H 3 - N 5 54.7 315.0 -- -- -- 54.7 315.0 180.0 4. BD ( 1) H 4 - N 5 54.7 135.0 -- -- -- 54.7 135.0 180.0 32. BD*( 1) H 1 - N 5 125.3 225.0 -- -- -- 125.3 225.0 180.0 33. BD*( 1) H 2 - N 5 125.3 45.0 -- -- -- 125.3 45.0 180.0 34. BD*( 1) H 3 - N 5 54.7 315.0 -- -- -- 54.7 315.0 180.0 35. BD*( 1) H 4 - N 5 54.7 135.0 -- -- -- 54.7 135.0 180.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - N 5 / 7. RY*( 1) H 1 3.53 0.98 0.055 1. BD ( 1) H 1 - N 5 / 11. RY*( 1) H 2 4.57 0.98 0.063 1. BD ( 1) H 1 - N 5 / 15. RY*( 1) H 3 4.57 0.98 0.063 1. BD ( 1) H 1 - N 5 / 19. RY*( 1) H 4 4.57 0.98 0.063 1. BD ( 1) H 1 - N 5 / 32. BD*( 1) H 1 - N 5 31.46 0.51 0.114 1. BD ( 1) H 1 - N 5 / 33. BD*( 1) H 2 - N 5 94.57 0.51 0.197 1. BD ( 1) H 1 - N 5 / 34. BD*( 1) H 3 - N 5 94.57 0.51 0.197 1. BD ( 1) H 1 - N 5 / 35. BD*( 1) H 4 - N 5 94.57 0.51 0.197 2. BD ( 1) H 2 - N 5 / 7. RY*( 1) H 1 4.57 0.98 0.063 2. BD ( 1) H 2 - N 5 / 11. RY*( 1) H 2 3.53 0.98 0.055 2. BD ( 1) H 2 - N 5 / 15. RY*( 1) H 3 4.57 0.98 0.063 2. BD ( 1) H 2 - N 5 / 19. RY*( 1) H 4 4.57 0.98 0.063 2. BD ( 1) H 2 - N 5 / 32. BD*( 1) H 1 - N 5 94.57 0.51 0.197 2. BD ( 1) H 2 - N 5 / 33. BD*( 1) H 2 - N 5 31.46 0.51 0.114 2. BD ( 1) H 2 - N 5 / 34. BD*( 1) H 3 - N 5 94.57 0.51 0.197 2. BD ( 1) H 2 - N 5 / 35. BD*( 1) H 4 - N 5 94.57 0.51 0.197 3. BD ( 1) H 3 - N 5 / 7. RY*( 1) H 1 4.57 0.98 0.063 3. BD ( 1) H 3 - N 5 / 11. RY*( 1) H 2 4.57 0.98 0.063 3. BD ( 1) H 3 - N 5 / 15. RY*( 1) H 3 3.53 0.98 0.055 3. BD ( 1) H 3 - N 5 / 19. RY*( 1) H 4 4.57 0.98 0.063 3. BD ( 1) H 3 - N 5 / 32. BD*( 1) H 1 - N 5 94.57 0.51 0.197 3. BD ( 1) H 3 - N 5 / 33. BD*( 1) H 2 - N 5 94.57 0.51 0.197 3. BD ( 1) H 3 - N 5 / 34. BD*( 1) H 3 - N 5 31.46 0.51 0.114 3. BD ( 1) H 3 - N 5 / 35. BD*( 1) H 4 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 7. RY*( 1) H 1 4.57 0.98 0.063 4. BD ( 1) H 4 - N 5 / 11. RY*( 1) H 2 4.57 0.98 0.063 4. BD ( 1) H 4 - N 5 / 15. RY*( 1) H 3 4.57 0.98 0.063 4. BD ( 1) H 4 - N 5 / 19. RY*( 1) H 4 3.53 0.98 0.055 4. BD ( 1) H 4 - N 5 / 32. BD*( 1) H 1 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 33. BD*( 1) H 2 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 34. BD*( 1) H 3 - N 5 94.57 0.51 0.197 4. BD ( 1) H 4 - N 5 / 35. BD*( 1) H 4 - N 5 31.46 0.51 0.114 5. CR ( 1) N 5 / 32. BD*( 1) H 1 - N 5 3.57 14.57 0.216 5. CR ( 1) N 5 / 33. BD*( 1) H 2 - N 5 3.57 14.57 0.216 5. CR ( 1) N 5 / 34. BD*( 1) H 3 - N 5 3.57 14.57 0.216 5. CR ( 1) N 5 / 35. BD*( 1) H 4 - N 5 3.57 14.57 0.216 6. LP ( 1) N 5 / 7. RY*( 1) H 1 6.75 1.32 0.085 6. LP ( 1) N 5 / 11. RY*( 1) H 2 6.75 1.32 0.085 6. LP ( 1) N 5 / 15. RY*( 1) H 3 6.75 1.32 0.085 6. LP ( 1) N 5 / 19. RY*( 1) H 4 6.75 1.32 0.085 6. LP ( 1) N 5 / 32. BD*( 1) H 1 - N 5 14.03 0.85 0.101 6. LP ( 1) N 5 / 33. BD*( 1) H 2 - N 5 14.03 0.85 0.101 6. LP ( 1) N 5 / 34. BD*( 1) H 3 - N 5 14.03 0.85 0.101 6. LP ( 1) N 5 / 35. BD*( 1) H 4 - N 5 14.03 0.85 0.101 32. BD*( 1) H 1 - N 5 / 7. RY*( 1) H 1 11.79 0.47 0.185 32. BD*( 1) H 1 - N 5 / 10. RY*( 4) H 1 0.71 2.49 0.114 32. BD*( 1) H 1 - N 5 / 11. RY*( 1) H 2 1.22 0.47 0.059 32. BD*( 1) H 1 - N 5 / 15. RY*( 1) H 3 1.22 0.47 0.059 32. BD*( 1) H 1 - N 5 / 19. RY*( 1) H 4 1.22 0.47 0.059 32. BD*( 1) H 1 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 32. BD*( 1) H 1 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 32. BD*( 1) H 1 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 33. BD*( 1) H 2 - N 5 / 7. RY*( 1) H 1 1.22 0.47 0.059 33. BD*( 1) H 2 - N 5 / 11. RY*( 1) H 2 11.79 0.47 0.185 33. BD*( 1) H 2 - N 5 / 14. RY*( 4) H 2 0.71 2.49 0.114 33. BD*( 1) H 2 - N 5 / 15. RY*( 1) H 3 1.22 0.47 0.059 33. BD*( 1) H 2 - N 5 / 19. RY*( 1) H 4 1.22 0.47 0.059 33. BD*( 1) H 2 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 33. BD*( 1) H 2 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 33. BD*( 1) H 2 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 34. BD*( 1) H 3 - N 5 / 7. RY*( 1) H 1 1.22 0.47 0.059 34. BD*( 1) H 3 - N 5 / 11. RY*( 1) H 2 1.22 0.47 0.059 34. BD*( 1) H 3 - N 5 / 15. RY*( 1) H 3 11.79 0.47 0.185 34. BD*( 1) H 3 - N 5 / 18. RY*( 4) H 3 0.71 2.49 0.114 34. BD*( 1) H 3 - N 5 / 19. RY*( 1) H 4 1.22 0.47 0.059 34. BD*( 1) H 3 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 34. BD*( 1) H 3 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 34. BD*( 1) H 3 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 35. BD*( 1) H 4 - N 5 / 7. RY*( 1) H 1 1.22 0.47 0.059 35. BD*( 1) H 4 - N 5 / 11. RY*( 1) H 2 1.22 0.47 0.059 35. BD*( 1) H 4 - N 5 / 15. RY*( 1) H 3 1.22 0.47 0.059 35. BD*( 1) H 4 - N 5 / 19. RY*( 1) H 4 11.79 0.47 0.185 35. BD*( 1) H 4 - N 5 / 22. RY*( 4) H 4 0.71 2.49 0.114 35. BD*( 1) H 4 - N 5 / 24. RY*( 2) N 5 0.53 0.49 0.044 35. BD*( 1) H 4 - N 5 / 25. RY*( 3) N 5 0.53 0.49 0.044 35. BD*( 1) H 4 - N 5 / 26. RY*( 4) N 5 0.53 0.49 0.044 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) H 1 - N 5 1.75588 0.01506 33(g),34(g),35(g),32(g) 11(v),15(v),19(v),7(g) 2. BD ( 1) H 2 - N 5 1.75588 0.01506 32(g),34(g),35(g),33(g),7(v) 15(v),19(v),11(g) 3. BD ( 1) H 3 - N 5 1.75588 0.01506 32(g),33(g),35(g),34(g),7(v) 11(v),19(v),15(g) 4. BD ( 1) H 4 - N 5 1.75588 0.01506 32(g),33(g),34(g),35(g),7(v) 11(v),15(v),19(g) 5. CR ( 1) N 5 2.00000 -14.04904 32(g),33(g),34(g),35(g) 6. LP ( 1) N 5 1.93993 -0.32421 32(g),33(g),34(g),35(g),7(v) 11(v),15(v),19(v) 7. RY*( 1) H 1 0.04228 0.99411 8. RY*( 2) H 1 0.00009 2.47814 9. RY*( 3) H 1 0.00009 2.47814 10. RY*( 4) H 1 0.00001 3.01157 11. RY*( 1) H 2 0.04228 0.99411 12. RY*( 2) H 2 0.00009 2.47814 13. RY*( 3) H 2 0.00009 2.47814 14. RY*( 4) H 2 0.00001 3.01157 15. RY*( 1) H 3 0.04228 0.99411 16. RY*( 2) H 3 0.00009 2.47814 17. RY*( 3) H 3 0.00009 2.47814 18. RY*( 4) H 3 0.00001 3.01157 19. RY*( 1) H 4 0.04228 0.99411 20. RY*( 2) H 4 0.00009 2.47814 21. RY*( 3) H 4 0.00009 2.47814 22. RY*( 4) H 4 0.00001 3.01157 23. RY*( 1) N 5 0.00000 4.01109 24. RY*( 2) N 5 0.00000 1.01658 25. RY*( 3) N 5 0.00000 1.01658 26. RY*( 4) N 5 0.00000 1.01658 27. RY*( 5) N 5 0.00000 2.65243 28. RY*( 6) N 5 0.00000 2.65243 29. RY*( 7) N 5 0.00000 2.65243 30. RY*( 8) N 5 0.00000 2.13652 31. RY*( 9) N 5 0.00000 2.13652 32. BD*( 1) H 1 - N 5 0.21667 0.52205 35(g),34(g),33(g),7(g),11(v) 15(v),19(v),10(g),24(g) 25(g),26(g) 33. BD*( 1) H 2 - N 5 0.21667 0.52205 34(g),32(g),35(g),11(g),7(v) 15(v),19(v),14(g),24(g) 25(g),26(g) 34. BD*( 1) H 3 - N 5 0.21667 0.52205 33(g),32(g),35(g),15(g),7(v) 11(v),19(v),18(g),24(g) 25(g),26(g) 35. BD*( 1) H 4 - N 5 0.21667 0.52205 32(g),34(g),33(g),19(g),7(v) 11(v),15(v),22(g),24(g) 25(g),26(g) ------------------------------- Total Lewis 10.96345 ( 91.3621%) Valence non-Lewis 0.86669 ( 7.2224%) Rydberg non-Lewis 0.16986 ( 1.4155%) ------------------------------- Total unit 1 12.00000 (100.0000%) Charge unit 1 -1.00000 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 ----1068.7914-1068.7914-1068.7914 -0.0006 0.0013 0.0019 Low frequencies --- 8.0661 8.0662 8.0662 ****** 3 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 38.7059595 38.7059594 38.7059594 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 T2 T2 T2 Frequencies -- -1068.7914 -1068.7914 -1068.7914 Red. masses -- 1.0115 1.0115 1.0115 Frc consts -- 0.6807 0.6807 0.6807 IR Inten -- 993.7278 993.7278 993.7278 Atom AN X Y Z X Y Z X Y Z 1 1 0.44 0.32 0.04 -0.24 0.16 -0.35 0.05 -0.35 -0.35 2 1 -0.24 -0.36 -0.15 -0.44 -0.04 0.32 0.06 -0.35 0.35 3 1 0.24 -0.35 -0.16 0.44 -0.05 0.32 0.06 0.36 -0.35 4 1 -0.44 0.32 0.05 0.24 0.15 -0.36 0.06 0.35 0.35 5 7 0.00 0.00 0.02 0.00 -0.02 0.00 -0.02 0.00 0.00 4 5 6 E E T2 Frequencies -- 985.4250 985.4250 1491.6249 Red. masses -- 1.0078 1.0078 1.2659 Frc consts -- 0.5766 0.5766 1.6594 IR Inten -- 0.0000 0.0000 1264.5691 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.30 -0.39 0.40 -0.27 -0.13 0.12 0.39 0.38 2 1 -0.08 -0.30 -0.39 -0.40 0.27 -0.13 0.05 0.32 0.29 3 1 -0.08 0.30 0.39 -0.40 -0.27 0.13 0.05 0.31 0.30 4 1 0.08 -0.30 0.39 0.40 0.27 0.13 -0.02 0.38 0.37 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 -0.10 7 8 9 T2 T2 A1 Frequencies -- 1491.6249 1491.6249 1764.8081 Red. masses -- 1.2659 1.2659 1.0078 Frc consts -- 1.6594 1.6594 1.8494 IR Inten -- 1264.5691 1264.5691 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.30 0.32 0.48 0.01 0.01 0.29 0.29 0.29 2 1 -0.07 -0.37 0.39 0.49 0.02 -0.08 -0.29 -0.29 0.29 3 1 0.07 -0.37 0.39 0.49 -0.08 0.02 -0.29 0.29 -0.29 4 1 0.00 -0.30 0.32 0.49 -0.09 -0.09 0.29 -0.29 -0.29 5 7 0.00 0.10 -0.10 -0.14 0.01 0.01 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 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 Atom 5 has atomic number 7 and mass 14.00307 Molecular mass: 18.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.51783 13.51783 13.51783 X 0.05638 0.10021 0.99337 Y 0.97726 -0.20925 -0.03436 Z 0.20442 0.97271 -0.10972 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 6.40737 6.40737 6.40737 Rotational constants (GHZ): 133.50818 133.50818 133.50818 3 imaginary frequencies ignored. Zero-point vibrational energy 49109.9 (Joules/Mol) 11.73755 (Kcal/Mol) Vibrational temperatures: 1417.81 1417.81 2146.11 2146.11 2146.11 (Kelvin) 2539.16 Zero-point correction= 0.018705 (Hartree/Particle) Thermal correction to Energy= 0.021632 Thermal correction to Enthalpy= 0.022577 Thermal correction to Gibbs Free Energy= 0.000968 Sum of electronic and zero-point Energies= -56.899441 Sum of electronic and thermal Energies= -56.896514 Sum of electronic and thermal Enthalpies= -56.895570 Sum of electronic and thermal Free Energies= -56.917178 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.575 7.009 45.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.612 Rotational 0.889 2.981 10.627 Vibrational 11.797 1.047 0.239 Q Log10(Q) Ln(Q) Total Bot 0.358535D+00 -0.445469 -1.025730 Total V=0 0.143947D+09 8.158202 18.784953 Vib (Bot) 0.254038D-08 -8.595102 -19.790953 Vib (V=0) 0.101993D+01 0.008569 0.019731 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301028D+07 6.478607 14.917543 Rotational 0.468841D+02 1.671026 3.847679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 0.000000000 0.000016552 2 1 0.000000000 -0.000015605 -0.000005517 3 1 -0.000013515 0.000007803 -0.000005517 4 1 0.000013515 0.000007803 -0.000005517 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016552 RMS 0.000008547 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016552 RMS 0.000008847 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 R4 A1 R1 0.03550 R2 0.02776 0.03550 R3 0.02776 0.02776 0.03550 R4 0.02776 0.02776 0.02776 0.03550 A1 -0.00676 -0.00676 0.00424 0.00927 0.00870 A2 -0.01059 0.00273 -0.01179 0.01964 -0.00457 A3 -0.02070 0.01661 0.01839 -0.01430 -0.00603 A4 0.00273 -0.01059 -0.01179 0.01964 -0.00457 A5 0.01661 -0.02070 0.01839 -0.01430 -0.00603 A6 0.01870 0.01870 -0.01744 -0.01996 0.01251 D1 0.01309 0.01309 0.00924 -0.03542 -0.00505 D2 -0.01078 -0.01078 0.02772 -0.00616 0.00326 D3 0.01419 -0.02497 0.01386 -0.00308 0.00163 D4 0.02497 -0.01419 -0.01386 0.00308 -0.00163 A2 A3 A4 A5 A6 A2 0.01567 A3 -0.00994 0.03065 A4 -0.00219 0.01350 0.01567 A5 0.01350 -0.01607 -0.00994 0.03065 A6 -0.01247 -0.01211 -0.01247 -0.01211 0.03664 D1 -0.00266 0.00521 -0.00266 0.00521 -0.00005 D2 -0.00342 0.00154 -0.00342 0.00154 0.00049 D3 -0.00547 0.00082 0.00205 0.00072 0.00025 D4 -0.00205 -0.00072 0.00547 -0.00082 -0.00025 D1 D2 D3 D4 D1 0.00944 D2 0.00019 0.00589 D3 0.00010 0.00294 0.00605 D4 -0.00010 -0.00294 0.00311 0.00605 ITU= 0 Eigenvalues --- -0.04976 -0.04295 -0.04169 0.04160 0.04675 Eigenvalues --- 0.07594 0.07767 0.08106 0.11879 Eigenvalue 1 is -4.98D-02 should be greater than 0.000000 Eigenvector: R4 D1 R3 A2 A4 1 -0.60827 -0.40235 0.39683 0.24205 0.24205 A5 A3 D2 A6 R1 1 -0.22935 -0.22935 -0.17499 -0.11187 0.10572 Eigenvalue 2 is -4.30D-02 should be greater than 0.000000 Eigenvector: R2 R1 D3 D4 A3 1 -0.51912 0.51912 -0.36627 -0.36627 0.26051 A5 A4 A2 R4 D1 1 -0.26051 -0.16881 0.16881 0.00000 0.00000 Eigenvalue 3 is -4.17D-02 should be greater than 0.000000 Eigenvector: R3 D2 R1 R2 A6 1 -0.49880 0.37994 0.35237 0.35237 -0.35021 D1 A1 R4 D4 D3 1 -0.23531 0.21817 -0.20595 -0.18997 0.18997 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.73D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24273 0.00002 0.00000 0.00014 0.00014 2.24287 R2 2.24273 0.00002 0.00000 0.00014 0.00014 2.24287 R3 2.24273 0.00002 0.00000 0.00014 0.00014 2.24287 R4 2.24273 0.00002 0.00000 0.00014 0.00014 2.24287 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-4.612650D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.1868 -DE/DX = 0.0 ! ! R2 R(2,5) 1.1868 -DE/DX = 0.0 ! ! R3 R(3,5) 1.1868 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1868 -DE/DX = 0.0 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-122|Freq|RB3LYP|6-31G(d,p)|H4N1(1-)|KS4817| 08-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||nh4 optimization||-1,1|H,-0.0000000034,-0.0000000026, 1.1868005238|H,0.0000000001,-1.1189262626,-0.3956001758|H,-0.969018567 5,0.5594631335,-0.3956001749|H,0.9690185708,0.5594631317,-0.3956001694 |N,0.,0.,0.0000000009||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.9181 463|RMSD=1.050e-009|RMSF=8.547e-006|ZeroPoint=0.018705|Thermal=0.02163 23|Dipole=0.,0.,0.|DipoleDeriv=-0.0881204,0.,0.,0.,-0.0881204,0.,0.,0. ,-1.3133366,-0.0881204,0.,0.,0.,-1.1772015,-0.3850483,0.,-0.3850483,-0 .2242555,-0.9049312,0.4715859,-0.3334616,0.4715859,-0.3603907,0.192524 2,-0.3334616,0.1925242,-0.2242555,-0.9049312,-0.4715859,0.3334616,-0.4 715859,-0.3603907,0.1925242,0.3334616,0.1925242,-0.2242555,0.9861032,0 .,0.,0.,0.9861032,0.,0.,0.,0.9861032|Polar=37.8527303,0.,37.8527303,0. ,0.,37.8527303|PG=TD [O(N1),4C3(H1)]|NImag=3||0.01491608,0.,0.01491608 ,0.,0.,0.03549884,-0.00360315,0.,0.,0.01491608,0.,0.02947980,-0.035284 59,0.,0.03321187,0.,-0.00139673,0.01651100,0.,0.00646854,0.01720305,0. 02120906,-0.01432534,-0.03055735,0.02120906,0.02403463,0.02369184,0.02 863792,-0.01432534,0.00466759,0.01764229,-0.00363469,0.00943115,0.0023 8254,-0.00792231,0.01949002,-0.00120960,0.00069836,0.01651100,0.013909 26,0.01932647,0.01174743,0.00560192,-0.00323427,0.01720305,0.02120906, 0.01432534,0.03055735,0.02120906,-0.02403463,-0.02369184,0.00354220,0. 01383466,-0.00978258,0.02863792,0.01432534,0.00466759,0.01764229,0.003 63469,0.00943115,0.00238254,-0.01383466,0.02709802,-0.02170901,0.00792 231,0.01949002,0.00120960,0.00069836,0.01651100,-0.01390926,0.01932647 ,0.01174743,0.00978258,-0.02170901,0.01174743,-0.00560192,-0.00323427, 0.01720305,-0.05373105,0.,0.,-0.05373105,0.,0.,-0.07459825,0.01204768, -0.00851900,-0.07459825,-0.01204768,0.00851900,0.25665860,0.,-0.053731 05,0.,0.,-0.08155398,-0.00983689,0.01204768,-0.06068678,0.00491845,-0. 01204768,-0.06068678,0.00491845,0.,0.25665860,0.,0.,-0.08503185,0.,-0. 00983689,-0.05720892,-0.00851900,0.00491845,-0.05720892,0.00851900,0.0 0491845,-0.05720892,0.,0.,0.25665860||0.,0.,-0.00001655,0.,0.00001561, 0.00000552,0.00001351,-0.00000780,0.00000552,-0.00001351,-0.00000780,0 .00000552,0.,0.,0.|||@ I DO NOT DEFINE TIME, SPACE, PLACE, AND MOTION, AS BEING WELL KNOWN TO ALL. -- NEWTON (1642-1726), PRINCIPIA Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 09:33:01 2018.