Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8708. 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\zl6417\Desktop\1styearlab\NH4 optimisation.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 optimisation ---------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N 0. 0. 0. H 0. 0. 1. H 0. -0.94281 -0.33333 H -0.8165 0.4714 -0.33333 H 0.8165 0.4714 -0.33333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! R4 R(1,5) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.000000 3 1 0 0.000000 -0.942809 -0.333333 4 1 0 -0.816497 0.471405 -0.333333 5 1 0 0.816497 0.471405 -0.333333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 5 H 1.000000 1.632993 1.632993 1.632993 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.577350 0.577350 0.577350 3 1 0 -0.577350 -0.577350 0.577350 4 1 0 -0.577350 0.577350 -0.577350 5 1 0 0.577350 -0.577350 -0.577350 --------------------------------------------------------------------- Rotational constants (GHZ): 188.0456629 188.0456629 188.0456629 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 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.7612830726 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= 2.77D-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) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (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) = -56.9034173937 A.U. after 8 cycles NFock= 8 Conv=0.86D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (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 -- -14.71183 -1.26564 -0.83833 -0.83833 -0.83833 Alpha virt. eigenvalues -- -0.20293 -0.11952 -0.11952 -0.11952 0.32367 Alpha virt. eigenvalues -- 0.32367 0.32367 0.55172 0.55172 0.55172 Alpha virt. eigenvalues -- 0.60846 0.98049 0.98049 1.00921 1.74559 Alpha virt. eigenvalues -- 1.74559 1.74559 1.89242 1.89242 1.89242 Alpha virt. eigenvalues -- 2.41431 2.41431 2.41431 2.75952 2.75952 Alpha virt. eigenvalues -- 2.89365 3.07089 3.07089 3.07089 3.79886 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71183 -1.26564 -0.83833 -0.83833 -0.83833 1 1 N 1S 0.99254 -0.20944 0.00000 0.00000 0.00000 2 2S 0.03504 0.43978 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.52600 4 2PY 0.00000 0.00000 0.52600 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.52600 0.00000 6 3S 0.00489 0.43142 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.27250 8 3PY 0.00000 0.00000 0.27250 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.27250 0.00000 10 4XX -0.00853 -0.01013 0.00000 0.00000 0.00000 11 4YY -0.00853 -0.01013 0.00000 0.00000 0.00000 12 4ZZ -0.00853 -0.01013 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01875 0.00000 14 4XZ 0.00000 0.00000 0.01875 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01875 16 2 H 1S 0.00031 0.12885 0.16763 0.16763 0.16763 17 2S -0.00053 -0.00285 0.05903 0.05903 0.05903 18 3PX 0.00000 -0.01152 -0.00876 -0.00876 0.00320 19 3PY 0.00000 -0.01152 0.00320 -0.00876 -0.00876 20 3PZ 0.00000 -0.01152 -0.00876 0.00320 -0.00876 21 3 H 1S 0.00031 0.12885 -0.16763 0.16763 -0.16763 22 2S -0.00053 -0.00285 -0.05903 0.05903 -0.05903 23 3PX 0.00000 0.01152 -0.00876 0.00876 0.00320 24 3PY 0.00000 0.01152 0.00320 0.00876 -0.00876 25 3PZ 0.00000 -0.01152 0.00876 0.00320 0.00876 26 4 H 1S 0.00031 0.12885 0.16763 -0.16763 -0.16763 27 2S -0.00053 -0.00285 0.05903 -0.05903 -0.05903 28 3PX 0.00000 0.01152 0.00876 -0.00876 0.00320 29 3PY 0.00000 -0.01152 0.00320 0.00876 0.00876 30 3PZ 0.00000 0.01152 0.00876 0.00320 -0.00876 31 5 H 1S 0.00031 0.12885 -0.16763 -0.16763 0.16763 32 2S -0.00053 -0.00285 -0.05903 -0.05903 0.05903 33 3PX 0.00000 -0.01152 0.00876 0.00876 0.00320 34 3PY 0.00000 0.01152 0.00320 -0.00876 0.00876 35 3PZ 0.00000 0.01152 -0.00876 0.00320 0.00876 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.20293 -0.11952 -0.11952 -0.11952 0.32367 1 1 N 1S -0.13889 0.00000 0.00000 0.00000 0.00000 2 2S 0.26680 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.42231 0.00000 4 2PY 0.00000 -0.42231 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.42231 0.00000 -0.43429 6 3S 1.82770 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.93642 0.00000 8 3PY 0.00000 -0.93642 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 -0.93642 0.00000 1.20647 10 4XX -0.03284 0.00000 0.00000 0.00000 0.00000 11 4YY -0.03284 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.03284 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03851 0.00000 -0.16020 14 4XZ 0.00000 0.03851 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.03851 0.00000 16 2 H 1S -0.06781 0.11685 0.11685 0.11685 -0.42795 17 2S -0.71437 0.94781 0.94781 0.94781 0.01259 18 3PX -0.00800 0.00923 0.00923 -0.00193 -0.01052 19 3PY -0.00800 -0.00193 0.00923 0.00923 -0.01052 20 3PZ -0.00800 0.00923 -0.00193 0.00923 0.03661 21 3 H 1S -0.06781 -0.11685 0.11685 -0.11685 -0.42795 22 2S -0.71437 -0.94781 0.94781 -0.94781 0.01259 23 3PX 0.00800 0.00923 -0.00923 -0.00193 0.01052 24 3PY 0.00800 -0.00193 -0.00923 0.00923 0.01052 25 3PZ -0.00800 -0.00923 -0.00193 -0.00923 0.03661 26 4 H 1S -0.06781 0.11685 -0.11685 -0.11685 0.42795 27 2S -0.71437 0.94781 -0.94781 -0.94781 -0.01259 28 3PX 0.00800 -0.00923 0.00923 -0.00193 -0.01052 29 3PY -0.00800 -0.00193 -0.00923 -0.00923 0.01052 30 3PZ 0.00800 -0.00923 -0.00193 0.00923 0.03661 31 5 H 1S -0.06781 -0.11685 -0.11685 0.11685 0.42795 32 2S -0.71437 -0.94781 -0.94781 0.94781 -0.01259 33 3PX -0.00800 -0.00923 -0.00923 -0.00193 0.01052 34 3PY 0.00800 -0.00193 0.00923 -0.00923 -0.01052 35 3PZ 0.00800 0.00923 -0.00193 -0.00923 0.03661 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.32367 0.32367 0.55172 0.55172 0.55172 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.43429 0.00000 0.00000 -0.81909 4 2PY -0.43429 0.00000 -0.81909 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.81909 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.20647 0.00000 0.00000 1.58591 8 3PY 1.20647 0.00000 1.58591 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 1.58591 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.24056 0.00000 14 4XZ -0.16020 0.00000 0.24056 0.00000 0.00000 15 4YZ 0.00000 -0.16020 0.00000 0.00000 0.24056 16 2 H 1S -0.42795 -0.42795 0.30624 0.30624 0.30624 17 2S 0.01259 0.01259 -1.07447 -1.07447 -1.07447 18 3PX -0.01052 0.03661 0.06713 0.06713 0.03056 19 3PY 0.03661 -0.01052 0.03056 0.06713 0.06713 20 3PZ -0.01052 -0.01052 0.06713 0.03056 0.06713 21 3 H 1S 0.42795 0.42795 -0.30624 0.30624 -0.30624 22 2S -0.01259 -0.01259 1.07447 -1.07447 1.07447 23 3PX -0.01052 0.03661 0.06713 -0.06713 0.03056 24 3PY 0.03661 -0.01052 0.03056 -0.06713 0.06713 25 3PZ 0.01052 0.01052 -0.06713 0.03056 -0.06713 26 4 H 1S -0.42795 0.42795 0.30624 -0.30624 -0.30624 27 2S 0.01259 -0.01259 -1.07447 1.07447 1.07447 28 3PX 0.01052 0.03661 -0.06713 0.06713 0.03056 29 3PY 0.03661 0.01052 0.03056 -0.06713 -0.06713 30 3PZ 0.01052 -0.01052 -0.06713 0.03056 0.06713 31 5 H 1S 0.42795 -0.42795 -0.30624 -0.30624 0.30624 32 2S -0.01259 0.01259 1.07447 1.07447 -1.07447 33 3PX 0.01052 0.03661 -0.06713 -0.06713 0.03056 34 3PY 0.03661 0.01052 0.03056 0.06713 -0.06713 35 3PZ -0.01052 0.01052 0.06713 0.03056 -0.06713 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (T1)--V Eigenvalues -- 0.60846 0.98049 0.98049 1.00921 1.74559 1 1 N 1S 0.06309 0.00000 0.00000 -0.12835 0.00000 2 2S -0.94979 0.00000 0.00000 -1.61243 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 1.80107 0.00000 0.00000 4.76838 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.05168 -0.55132 -0.34216 -0.26676 0.00000 11 4YY -0.05168 -0.02066 0.64854 -0.26676 0.00000 12 4ZZ -0.05168 0.57198 -0.30638 -0.26676 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.52761 0.00000 0.00000 -0.52027 0.00000 17 2S -0.62207 0.00000 0.00000 -0.66685 0.00000 18 3PX 0.05422 -0.16138 -0.10016 -0.01300 0.35956 19 3PY 0.05422 -0.00605 0.18984 -0.01300 0.00000 20 3PZ 0.05422 0.16743 -0.08968 -0.01300 -0.35956 21 3 H 1S 0.52761 0.00000 0.00000 -0.52027 0.00000 22 2S -0.62207 0.00000 0.00000 -0.66685 0.00000 23 3PX -0.05422 0.16138 0.10016 0.01300 0.35956 24 3PY -0.05422 0.00605 -0.18984 0.01300 0.00000 25 3PZ 0.05422 0.16743 -0.08968 -0.01300 0.35956 26 4 H 1S 0.52761 0.00000 0.00000 -0.52027 0.00000 27 2S -0.62207 0.00000 0.00000 -0.66685 0.00000 28 3PX -0.05422 0.16138 0.10016 0.01300 -0.35956 29 3PY 0.05422 -0.00605 0.18984 -0.01300 0.00000 30 3PZ -0.05422 -0.16743 0.08968 0.01300 0.35956 31 5 H 1S 0.52761 0.00000 0.00000 -0.52027 0.00000 32 2S -0.62207 0.00000 0.00000 -0.66685 0.00000 33 3PX 0.05422 -0.16138 -0.10016 -0.01300 -0.35956 34 3PY -0.05422 0.00605 -0.18984 0.01300 0.00000 35 3PZ -0.05422 -0.16743 0.08968 0.01300 -0.35956 21 22 23 24 25 (T1)--V (T1)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 1.74559 1.74559 1.89242 1.89242 1.89242 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.16050 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.16050 5 2PZ 0.00000 0.00000 0.00000 -0.16050 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.81234 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.81234 9 3PZ 0.00000 0.00000 0.00000 0.81234 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.76199 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.76199 15 4YZ 0.00000 0.00000 0.76199 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 -0.44792 -0.44792 -0.44792 17 2S 0.00000 0.00000 0.00564 0.00564 0.00564 18 3PX 0.00000 0.35956 -0.26648 -0.04307 -0.04307 19 3PY 0.35956 -0.35956 -0.04307 -0.04307 -0.26648 20 3PZ -0.35956 0.00000 -0.04307 -0.26648 -0.04307 21 3 H 1S 0.00000 0.00000 0.44792 -0.44792 0.44792 22 2S 0.00000 0.00000 -0.00564 0.00564 -0.00564 23 3PX 0.00000 -0.35956 -0.26648 0.04307 -0.04307 24 3PY 0.35956 0.35956 -0.04307 0.04307 -0.26648 25 3PZ 0.35956 0.00000 0.04307 -0.26648 0.04307 26 4 H 1S 0.00000 0.00000 0.44792 0.44792 -0.44792 27 2S 0.00000 0.00000 -0.00564 -0.00564 0.00564 28 3PX 0.00000 0.35956 -0.26648 -0.04307 0.04307 29 3PY -0.35956 0.35956 0.04307 0.04307 -0.26648 30 3PZ -0.35956 0.00000 -0.04307 -0.26648 0.04307 31 5 H 1S 0.00000 0.00000 -0.44792 0.44792 0.44792 32 2S 0.00000 0.00000 0.00564 -0.00564 -0.00564 33 3PX 0.00000 -0.35956 -0.26648 0.04307 0.04307 34 3PY -0.35956 -0.35956 0.04307 -0.04307 -0.26648 35 3PZ 0.35956 0.00000 0.04307 -0.26648 -0.04307 26 27 28 29 30 (T2)--V (T2)--V (T2)--V (E)--V (E)--V Eigenvalues -- 2.41431 2.41431 2.41431 2.75952 2.75952 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.09976 0.00000 0.00000 4 2PY 0.09976 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.09976 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.79106 0.00000 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0.00993 0.00003 23 3PX 0.00123 0.00025 0.00050 0.00050 0.00000 24 3PY 0.00123 0.00050 0.00025 0.00050 -0.00005 25 3PZ 0.00123 0.00050 0.00050 0.00025 -0.00005 26 4 H 1S 0.04605 0.02929 0.02929 0.02929 -0.00072 27 2S -0.00175 0.00993 0.00993 0.00993 0.00003 28 3PX 0.00123 0.00025 0.00050 0.00050 0.00000 29 3PY 0.00123 0.00050 0.00025 0.00050 -0.00005 30 3PZ 0.00123 0.00050 0.00050 0.00025 -0.00005 31 5 H 1S 0.04605 0.02929 0.02929 0.02929 -0.00072 32 2S -0.00175 0.00993 0.00993 0.00993 0.00003 33 3PX 0.00123 0.00025 0.00050 0.00050 0.00000 34 3PY 0.00123 0.00050 0.00025 0.00050 -0.00005 35 3PZ 0.00123 0.00050 0.00050 0.00025 -0.00005 11 12 13 14 15 11 4YY 0.00035 12 4ZZ 0.00012 0.00035 13 4XY 0.00000 0.00000 0.00070 14 4XZ 0.00000 0.00000 0.00000 0.00070 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00070 16 2 H 1S -0.00072 -0.00072 0.00136 0.00136 0.00136 17 2S 0.00003 0.00003 0.00009 0.00009 0.00009 18 3PX -0.00005 -0.00005 0.00001 0.00001 -0.00003 19 3PY 0.00000 -0.00005 0.00001 -0.00003 0.00001 20 3PZ -0.00005 0.00000 -0.00003 0.00001 0.00001 21 3 H 1S -0.00072 -0.00072 0.00136 0.00136 0.00136 22 2S 0.00003 0.00003 0.00009 0.00009 0.00009 23 3PX -0.00005 -0.00005 0.00001 0.00001 -0.00003 24 3PY 0.00000 -0.00005 0.00001 -0.00003 0.00001 25 3PZ -0.00005 0.00000 -0.00003 0.00001 0.00001 26 4 H 1S -0.00072 -0.00072 0.00136 0.00136 0.00136 27 2S 0.00003 0.00003 0.00009 0.00009 0.00009 28 3PX -0.00005 -0.00005 0.00001 0.00001 -0.00003 29 3PY 0.00000 -0.00005 0.00001 -0.00003 0.00001 30 3PZ -0.00005 0.00000 -0.00003 0.00001 0.00001 31 5 H 1S -0.00072 -0.00072 0.00136 0.00136 0.00136 32 2S 0.00003 0.00003 0.00009 0.00009 0.00009 33 3PX -0.00005 -0.00005 0.00001 0.00001 -0.00003 34 3PY 0.00000 -0.00005 0.00001 -0.00003 0.00001 35 3PZ -0.00005 0.00000 -0.00003 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.20180 17 2S 0.03860 0.02093 18 3PX 0.00000 0.00000 0.00059 19 3PY 0.00000 0.00000 0.00000 0.00059 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 21 3 H 1S -0.00077 -0.00387 0.00011 0.00011 0.00000 22 2S -0.00387 -0.00323 0.00003 0.00003 0.00000 23 3PX 0.00011 0.00003 0.00001 0.00001 0.00000 24 3PY 0.00011 0.00003 0.00001 0.00001 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00077 -0.00387 0.00011 0.00000 0.00011 27 2S -0.00387 -0.00323 0.00003 0.00000 0.00003 28 3PX 0.00011 0.00003 0.00001 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00011 0.00003 0.00001 0.00000 0.00001 31 5 H 1S -0.00077 -0.00387 0.00000 0.00011 0.00011 32 2S -0.00387 -0.00323 0.00000 0.00003 0.00003 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00011 0.00003 0.00000 0.00001 0.00001 35 3PZ 0.00011 0.00003 0.00000 0.00001 0.00001 21 22 23 24 25 21 3 H 1S 0.20180 22 2S 0.03860 0.02093 23 3PX 0.00000 0.00000 0.00059 24 3PY 0.00000 0.00000 0.00000 0.00059 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 26 4 H 1S -0.00077 -0.00387 0.00000 0.00011 0.00011 27 2S -0.00387 -0.00323 0.00000 0.00003 0.00003 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00011 0.00003 0.00000 0.00001 0.00001 30 3PZ 0.00011 0.00003 0.00000 0.00001 0.00001 31 5 H 1S -0.00077 -0.00387 0.00011 0.00000 0.00011 32 2S -0.00387 -0.00323 0.00003 0.00000 0.00003 33 3PX 0.00011 0.00003 0.00001 0.00000 0.00001 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00011 0.00003 0.00001 0.00000 0.00001 26 27 28 29 30 26 4 H 1S 0.20180 27 2S 0.03860 0.02093 28 3PX 0.00000 0.00000 0.00059 29 3PY 0.00000 0.00000 0.00000 0.00059 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 31 5 H 1S -0.00077 -0.00387 0.00011 0.00011 0.00000 32 2S -0.00387 -0.00323 0.00003 0.00003 0.00000 33 3PX 0.00011 0.00003 0.00001 0.00001 0.00000 34 3PY 0.00011 0.00003 0.00001 0.00001 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.20180 32 2S 0.03860 0.02093 33 3PX 0.00000 0.00000 0.00059 34 3PY 0.00000 0.00000 0.00000 0.00059 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00059 Gross orbital populations: 1 1 1 N 1S 1.99150 2 2S 0.78177 3 2PX 0.87995 4 2PY 0.87995 5 2PZ 0.87995 6 3S 0.81167 7 3PX 0.45923 8 3PY 0.45923 9 3PZ 0.45923 10 4XX -0.01518 11 4YY -0.01518 12 4ZZ -0.01518 13 4XY 0.00647 14 4XZ 0.00647 15 4YZ 0.00647 16 2 H 1S 0.49426 17 2S 0.08667 18 3PX 0.00833 19 3PY 0.00833 20 3PZ 0.00833 21 3 H 1S 0.49426 22 2S 0.08667 23 3PX 0.00833 24 3PY 0.00833 25 3PZ 0.00833 26 4 H 1S 0.49426 27 2S 0.08667 28 3PX 0.00833 29 3PY 0.00833 30 3PZ 0.00833 31 5 H 1S 0.49426 32 2S 0.08667 33 3PX 0.00833 34 3PY 0.00833 35 3PZ 0.00833 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.225922 0.337611 0.337611 0.337611 0.337611 2 H 0.337611 0.301714 -0.011139 -0.011139 -0.011139 3 H 0.337611 -0.011139 0.301714 -0.011139 -0.011139 4 H 0.337611 -0.011139 -0.011139 0.301714 -0.011139 5 H 0.337611 -0.011139 -0.011139 -0.011139 0.301714 Mulliken charges: 1 1 N -0.576365 2 H 0.394091 3 H 0.394091 4 H 0.394091 5 H 0.394091 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.0689 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= -4.3869 YY= -4.3869 ZZ= -4.3869 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= 1.6658 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.1594 YYYY= -7.1594 ZZZZ= -7.1594 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6235 XXZZ= -1.6235 YYZZ= -1.6235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.676128307259D+01 E-N=-1.620903082228D+02 KE= 5.649087472137D+01 Symmetry A KE= 4.773768011952D+01 Symmetry B1 KE= 2.917731533950D+00 Symmetry B2 KE= 2.917731533950D+00 Symmetry B3 KE= 2.917731533950D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.711830 21.951926 2 (A1)--O -1.265638 1.916914 3 (T2)--O -0.838331 1.458866 4 (T2)--O -0.838331 1.458866 5 (T2)--O -0.838331 1.458866 6 (A1)--V -0.202927 1.084967 7 (T2)--V -0.119520 1.099502 8 (T2)--V -0.119520 1.099502 9 (T2)--V -0.119520 1.099502 10 (T2)--V 0.323675 1.688731 11 (T2)--V 0.323675 1.688731 12 (T2)--V 0.323675 1.688731 13 (T2)--V 0.551719 2.700095 14 (T2)--V 0.551719 2.700095 15 (T2)--V 0.551719 2.700095 16 (A1)--V 0.608457 2.734557 17 (E)--V 0.980491 2.377653 18 (E)--V 0.980491 2.377653 19 (A1)--V 1.009211 2.190231 20 (T1)--V 1.745591 2.915823 21 (T1)--V 1.745591 2.915823 22 (T1)--V 1.745591 2.915823 23 (T2)--V 1.892417 3.423380 24 (T2)--V 1.892417 3.423380 25 (T2)--V 1.892417 3.423380 26 (T2)--V 2.414307 3.666902 27 (T2)--V 2.414307 3.666902 28 (T2)--V 2.414307 3.666902 29 (E)--V 2.759518 4.137575 30 (E)--V 2.759518 4.137575 31 (A1)--V 2.893647 6.015807 32 (T2)--V 3.070892 5.460003 33 (T2)--V 3.070892 5.460003 34 (T2)--V 3.070892 5.460003 35 (A1)--V 3.798860 8.855096 Total kinetic energy from orbitals= 5.649087472137D+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 optimisation 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 N 1 S Cor( 1S) 1.99977 -14.56215 2 N 1 S Val( 2S) 1.43925 -0.96773 3 N 1 S Ryd( 3S) 0.00000 1.01801 4 N 1 S Ryd( 4S) 0.00000 3.54699 5 N 1 px Val( 2p) 1.50471 -0.58058 6 N 1 px Ryd( 3p) 0.00000 0.40580 7 N 1 py Val( 2p) 1.50471 -0.58058 8 N 1 py Ryd( 3p) 0.00000 0.40580 9 N 1 pz Val( 2p) 1.50471 -0.58058 10 N 1 pz Ryd( 3p) 0.00000 0.40580 11 N 1 dxy Ryd( 3d) 0.00057 2.27879 12 N 1 dxz Ryd( 3d) 0.00057 2.27879 13 N 1 dyz Ryd( 3d) 0.00057 2.27879 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.73339 15 N 1 dz2 Ryd( 3d) 0.00000 1.73339 16 H 2 S Val( 1S) 0.51035 -0.11301 17 H 2 S Ryd( 2S) 0.00007 0.27205 18 H 2 px Ryd( 2p) 0.00029 2.27349 19 H 2 py Ryd( 2p) 0.00029 2.27349 20 H 2 pz Ryd( 2p) 0.00029 2.27349 21 H 3 S Val( 1S) 0.51035 -0.11301 22 H 3 S Ryd( 2S) 0.00007 0.27205 23 H 3 px Ryd( 2p) 0.00029 2.27349 24 H 3 py Ryd( 2p) 0.00029 2.27349 25 H 3 pz Ryd( 2p) 0.00029 2.27349 26 H 4 S Val( 1S) 0.51035 -0.11301 27 H 4 S Ryd( 2S) 0.00007 0.27205 28 H 4 px Ryd( 2p) 0.00029 2.27349 29 H 4 py Ryd( 2p) 0.00029 2.27349 30 H 4 pz Ryd( 2p) 0.00029 2.27349 31 H 5 S Val( 1S) 0.51035 -0.11301 32 H 5 S Ryd( 2S) 0.00007 0.27205 33 H 5 px Ryd( 2p) 0.00029 2.27349 34 H 5 py Ryd( 2p) 0.00029 2.27349 35 H 5 pz Ryd( 2p) 0.00029 2.27349 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.95485 1.99977 5.95337 0.00171 7.95485 H 2 0.48871 0.00000 0.51035 0.00094 0.51129 H 3 0.48871 0.00000 0.51035 0.00094 0.51129 H 4 0.48871 0.00000 0.51035 0.00094 0.51129 H 5 0.48871 0.00000 0.51035 0.00094 0.51129 ======================================================================= * Total * 1.00000 1.99977 7.99475 0.00547 10.00000 Natural Population -------------------------------------------------------- Core 1.99977 ( 99.9887% of 2) Valence 7.99475 ( 99.9344% of 8) Natural Minimal Basis 9.99453 ( 99.9453% of 10) Natural Rydberg Basis 0.00547 ( 0.0547% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.51) H 2 1S( 0.51) H 3 1S( 0.51) H 4 1S( 0.51) H 5 1S( 0.51) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99643 0.00357 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99977 ( 99.989% of 2) Valence Lewis 7.99665 ( 99.958% of 8) ================== ============================ Total Lewis 9.99643 ( 99.964% of 10) ----------------------------------------------------- Valence non-Lewis 0.00212 ( 0.021% of 10) Rydberg non-Lewis 0.00145 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00357 ( 0.036% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99916) BD ( 1) N 1 - H 2 ( 74.46%) 0.8629* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0097 0.0097 0.0097 0.0000 0.0000 ( 25.54%) 0.5053* H 2 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0002 -0.0195 -0.0195 -0.0195 2. (1.99916) BD ( 1) N 1 - H 3 ( 74.46%) 0.8629* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0097 0.0097 0.0097 0.0000 0.0000 ( 25.54%) 0.5053* H 3 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0002 -0.0195 -0.0195 0.0195 3. (1.99916) BD ( 1) N 1 - H 4 ( 74.46%) 0.8629* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0097 -0.0097 0.0097 0.0000 0.0000 ( 25.54%) 0.5053* H 4 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0002 -0.0195 0.0195 -0.0195 4. (1.99916) BD ( 1) N 1 - H 5 ( 74.46%) 0.8629* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0097 -0.0097 0.0097 0.0000 0.0000 ( 25.54%) 0.5053* H 5 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0002 -0.0195 0.0195 0.0195 5. (1.99977) CR ( 1) N 1 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. (0.00000) RY*( 1) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00015) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 17. (0.00015) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 18. (0.00007) RY*( 3) H 2 s( 98.16%)p 0.02( 1.84%) 19. (0.00000) RY*( 4) H 2 s( 1.95%)p50.16( 98.05%) 20. (0.00015) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 21. (0.00015) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 22. (0.00007) RY*( 3) H 3 s( 98.16%)p 0.02( 1.84%) 23. (0.00000) RY*( 4) H 3 s( 1.95%)p50.16( 98.05%) 24. (0.00015) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 25. (0.00015) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 26. (0.00007) RY*( 3) H 4 s( 98.16%)p 0.02( 1.84%) 27. (0.00000) RY*( 4) H 4 s( 1.95%)p50.16( 98.05%) 28. (0.00015) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 29. (0.00015) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 30. (0.00007) RY*( 3) H 5 s( 98.16%)p 0.02( 1.84%) 31. (0.00000) RY*( 4) H 5 s( 1.95%)p50.16( 98.05%) 32. (0.00053) BD*( 1) N 1 - H 2 ( 25.54%) 0.5053* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0097 -0.0097 -0.0097 0.0000 0.0000 ( 74.46%) -0.8629* H 2 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0002 0.0195 0.0195 0.0195 33. (0.00053) BD*( 1) N 1 - H 3 ( 25.54%) 0.5053* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0097 -0.0097 -0.0097 0.0000 0.0000 ( 74.46%) -0.8629* H 3 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0002 0.0195 0.0195 -0.0195 34. (0.00053) BD*( 1) N 1 - H 4 ( 25.54%) 0.5053* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0097 0.0097 -0.0097 0.0000 0.0000 ( 74.46%) -0.8629* H 4 s( 99.89%)p 0.00( 0.11%) 0.9994 0.0002 0.0195 -0.0195 0.0195 35. (0.00053) BD*( 1) N 1 - H 5 ( 25.54%) 0.5053* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0097 0.0097 -0.0097 0.0000 0.0000 ( 74.46%) -0.8629* H 5 s( 99.89%)p 0.00( 0.11%) -0.9994 -0.0002 0.0195 -0.0195 -0.0195 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99916 -0.98134 2. BD ( 1) N 1 - H 3 1.99916 -0.98134 3. BD ( 1) N 1 - H 4 1.99916 -0.98134 4. BD ( 1) N 1 - H 5 1.99916 -0.98134 5. CR ( 1) N 1 1.99977 -14.56209 6. RY*( 1) N 1 0.00000 1.01801 7. RY*( 2) N 1 0.00000 3.54699 8. RY*( 3) N 1 0.00000 0.40580 9. RY*( 4) N 1 0.00000 0.40580 10. RY*( 5) N 1 0.00000 0.40580 11. RY*( 6) N 1 0.00000 2.27407 12. RY*( 7) N 1 0.00000 2.27407 13. RY*( 8) N 1 0.00000 2.27407 14. RY*( 9) N 1 0.00000 1.73339 15. RY*( 10) N 1 0.00000 1.73339 16. RY*( 1) H 2 0.00015 2.02233 17. RY*( 2) H 2 0.00015 2.02233 18. RY*( 3) H 2 0.00007 0.34984 19. RY*( 4) H 2 0.00000 2.68760 20. RY*( 1) H 3 0.00015 2.02233 21. RY*( 2) H 3 0.00015 2.02233 22. RY*( 3) H 3 0.00007 0.34984 23. RY*( 4) H 3 0.00000 2.68760 24. RY*( 1) H 4 0.00015 2.02233 25. RY*( 2) H 4 0.00015 2.02233 26. RY*( 3) H 4 0.00007 0.34984 27. RY*( 4) H 4 0.00000 2.68760 28. RY*( 1) H 5 0.00015 2.02233 29. RY*( 2) H 5 0.00015 2.02233 30. RY*( 3) H 5 0.00007 0.34984 31. RY*( 4) H 5 0.00000 2.68760 32. BD*( 1) N 1 - H 2 0.00053 0.20493 33. BD*( 1) N 1 - H 3 0.00053 0.20493 34. BD*( 1) N 1 - H 4 0.00053 0.20493 35. BD*( 1) N 1 - H 5 0.00053 0.20493 ------------------------------- Total Lewis 9.99643 ( 99.9643%) Valence non-Lewis 0.00212 ( 0.0212%) Rydberg non-Lewis 0.00145 ( 0.0145%) ------------------------------- Total unit 1 10.00000 (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 7 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.024384162 3 1 0.000000000 -0.022989609 -0.008128054 4 1 -0.019909585 0.011494804 -0.008128054 5 1 0.019909585 0.011494804 -0.008128054 ------------------------------------------------------------------- Cartesian Forces: Max 0.024384162 RMS 0.012591927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024384162 RMS 0.013033883 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 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 R4 0.00000 0.00000 0.00000 0.47688 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 0.01028 D2 0.00000 0.01028 D3 0.00000 0.00000 0.01028 D4 0.00000 0.00000 0.00000 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.06236 0.09013 0.16000 0.16000 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 RFO step: Lambda=-4.93618906D-03 EMin= 5.63503377D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02705138 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.02438 0.00000 0.05061 0.05061 1.94033 R2 1.88973 0.02438 0.00000 0.05061 0.05061 1.94033 R3 1.88973 0.02438 0.00000 0.05061 0.05061 1.94033 R4 1.88973 0.02438 0.00000 0.05061 0.05061 1.94033 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 0.024384 0.000450 NO RMS Force 0.013034 0.000300 NO Maximum Displacement 0.050609 0.001800 NO RMS Displacement 0.027051 0.001200 NO Predicted change in Energy=-2.493377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.026781 3 1 0 0.000000 -0.968058 -0.342260 4 1 0 -0.838363 0.484029 -0.342260 5 1 0 0.838363 0.484029 -0.342260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.026781 0.000000 3 H 1.026781 1.676726 0.000000 4 H 1.026781 1.676726 1.676726 0.000000 5 H 1.026781 1.676726 1.676726 1.676726 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.592812 0.592812 0.592812 3 1 0 -0.592812 -0.592812 0.592812 4 1 0 -0.592812 0.592812 -0.592812 5 1 0 0.592812 -0.592812 -0.592812 --------------------------------------------------------------------- Rotational constants (GHZ): 178.3642400 178.3642400 178.3642400 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 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3241092946 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= 2.95D-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\zl6417\Desktop\1styearlab\NH4 optimisation.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) Virtual (A1) (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) = -56.9058636771 A.U. after 8 cycles NFock= 8 Conv=0.97D-09 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000449407 3 1 0.000000000 -0.000423705 -0.000149802 4 1 -0.000366939 0.000211852 -0.000149802 5 1 0.000366939 0.000211852 -0.000149802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449407 RMS 0.000232073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449407 RMS 0.000240218 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.45D-03 DEPred=-2.49D-03 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0365D-01 Trust test= 9.81D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.47590 R2 -0.00099 0.47590 R3 -0.00099 -0.00099 0.47590 R4 -0.00099 -0.00099 -0.00099 0.47590 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 0.01028 D2 0.00000 0.01028 D3 0.00000 0.00000 0.01028 D4 0.00000 0.00000 0.00000 0.01028 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05635 0.06236 0.09013 0.16000 0.16000 Eigenvalues --- 0.47294 0.47688 0.47688 0.47688 RFO step: Lambda= 0.00000000D+00 EMin= 5.63503377D-02 Quartic linear search produced a step of 0.02049. Iteration 1 RMS(Cart)= 0.00055439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94033 0.00045 0.00104 0.00000 0.00104 1.94137 R2 1.94033 0.00045 0.00104 0.00000 0.00104 1.94137 R3 1.94033 0.00045 0.00104 0.00000 0.00104 1.94137 R4 1.94033 0.00045 0.00104 0.00000 0.00104 1.94137 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 0.000449 0.000450 YES RMS Force 0.000240 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000554 0.001200 YES Predicted change in Energy=-8.469426D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0268 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0268 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.0268 -DE/DX = 0.0004 ! ! R4 R(1,5) 1.0268 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.026781 3 1 0 0.000000 -0.968058 -0.342260 4 1 0 -0.838363 0.484029 -0.342260 5 1 0 0.838363 0.484029 -0.342260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.026781 0.000000 3 H 1.026781 1.676726 0.000000 4 H 1.026781 1.676726 1.676726 0.000000 5 H 1.026781 1.676726 1.676726 1.676726 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.592812 0.592812 0.592812 3 1 0 -0.592812 -0.592812 0.592812 4 1 0 -0.592812 0.592812 -0.592812 5 1 0 0.592812 -0.592812 -0.592812 --------------------------------------------------------------------- Rotational constants (GHZ): 178.3642400 178.3642400 178.3642400 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (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 -- -14.71515 -1.24860 -0.82511 -0.82511 -0.82511 Alpha virt. eigenvalues -- -0.20981 -0.12816 -0.12816 -0.12816 0.33231 Alpha virt. eigenvalues -- 0.33231 0.33231 0.54092 0.54092 0.54092 Alpha virt. eigenvalues -- 0.57813 0.98666 0.98666 0.99746 1.73248 Alpha virt. eigenvalues -- 1.73248 1.73248 1.85311 1.85311 1.85311 Alpha virt. eigenvalues -- 2.38022 2.38022 2.38022 2.69648 2.69648 Alpha virt. eigenvalues -- 2.81801 3.03451 3.03451 3.03451 3.76587 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71515 -1.24860 -0.82511 -0.82511 -0.82511 1 1 N 1S 0.99259 -0.20856 0.00000 0.00000 0.00000 2 2S 0.03484 0.44224 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.52266 4 2PY 0.00000 0.00000 0.52266 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.52266 0.00000 6 3S 0.00471 0.44105 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.27770 8 3PY 0.00000 0.00000 0.27770 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.27770 0.00000 10 4XX -0.00847 -0.00920 0.00000 0.00000 0.00000 11 4YY -0.00847 -0.00920 0.00000 0.00000 0.00000 12 4ZZ -0.00847 -0.00920 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.01827 0.00000 14 4XZ 0.00000 0.00000 0.01827 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01827 16 2 H 1S 0.00032 0.12416 0.16618 0.16618 0.16618 17 2S -0.00050 -0.00168 0.06275 0.06275 0.06275 18 3PX -0.00002 -0.01103 -0.00873 -0.00873 0.00264 19 3PY -0.00002 -0.01103 0.00264 -0.00873 -0.00873 20 3PZ -0.00002 -0.01103 -0.00873 0.00264 -0.00873 21 3 H 1S 0.00032 0.12416 -0.16618 0.16618 -0.16618 22 2S -0.00050 -0.00168 -0.06275 0.06275 -0.06275 23 3PX 0.00002 0.01103 -0.00873 0.00873 0.00264 24 3PY 0.00002 0.01103 0.00264 0.00873 -0.00873 25 3PZ -0.00002 -0.01103 0.00873 0.00264 0.00873 26 4 H 1S 0.00032 0.12416 0.16618 -0.16618 -0.16618 27 2S -0.00050 -0.00168 0.06275 -0.06275 -0.06275 28 3PX 0.00002 0.01103 0.00873 -0.00873 0.00264 29 3PY -0.00002 -0.01103 0.00264 0.00873 0.00873 30 3PZ 0.00002 0.01103 0.00873 0.00264 -0.00873 31 5 H 1S 0.00032 0.12416 -0.16618 -0.16618 0.16618 32 2S -0.00050 -0.00168 -0.06275 -0.06275 0.06275 33 3PX -0.00002 -0.01103 0.00873 0.00873 0.00264 34 3PY 0.00002 0.01103 0.00264 -0.00873 0.00873 35 3PZ 0.00002 0.01103 -0.00873 0.00264 0.00873 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.20981 -0.12816 -0.12816 -0.12816 0.33231 1 1 N 1S -0.14008 0.00000 0.00000 0.00000 0.00000 2 2S 0.27443 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.42929 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.42929 0.00000 5 2PZ 0.00000 0.42929 0.00000 0.00000 -0.44089 6 3S 1.75036 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.90749 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.90749 0.00000 9 3PZ 0.00000 0.90749 0.00000 0.00000 1.15905 10 4XX -0.03138 0.00000 0.00000 0.00000 0.00000 11 4YY -0.03138 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.03138 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 -0.03816 0.00000 0.00000 -0.16329 14 4XZ 0.00000 0.00000 0.00000 -0.03816 0.00000 15 4YZ 0.00000 0.00000 -0.03816 0.00000 0.00000 16 2 H 1S -0.07761 -0.12279 -0.12279 -0.12279 -0.43130 17 2S -0.69422 -0.90103 -0.90103 -0.90103 0.04890 18 3PX -0.00766 -0.00917 0.00227 -0.00917 -0.00917 19 3PY -0.00766 -0.00917 -0.00917 0.00227 -0.00917 20 3PZ -0.00766 0.00227 -0.00917 -0.00917 0.04121 21 3 H 1S -0.07761 -0.12279 0.12279 0.12279 -0.43130 22 2S -0.69422 -0.90103 0.90103 0.90103 0.04890 23 3PX 0.00766 0.00917 0.00227 -0.00917 0.00917 24 3PY 0.00766 0.00917 -0.00917 0.00227 0.00917 25 3PZ -0.00766 0.00227 0.00917 0.00917 0.04121 26 4 H 1S -0.07761 0.12279 0.12279 -0.12279 0.43130 27 2S -0.69422 0.90103 0.90103 -0.90103 -0.04890 28 3PX 0.00766 -0.00917 0.00227 0.00917 -0.00917 29 3PY -0.00766 0.00917 0.00917 0.00227 0.00917 30 3PZ 0.00766 0.00227 -0.00917 0.00917 0.04121 31 5 H 1S -0.07761 0.12279 -0.12279 0.12279 0.43130 32 2S -0.69422 0.90103 -0.90103 0.90103 -0.04890 33 3PX -0.00766 0.00917 0.00227 0.00917 0.00917 34 3PY 0.00766 -0.00917 0.00917 0.00227 -0.00917 35 3PZ 0.00766 0.00227 0.00917 -0.00917 0.04121 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.33231 0.33231 0.54092 0.54092 0.54092 1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 -0.44089 -0.82496 0.00000 0.00000 4 2PY -0.44089 0.00000 0.00000 0.00000 -0.82496 5 2PZ 0.00000 0.00000 0.00000 -0.82496 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.15905 1.56210 0.00000 0.00000 8 3PY 1.15905 0.00000 0.00000 0.00000 1.56210 9 3PZ 0.00000 0.00000 0.00000 1.56210 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.22175 0.00000 14 4XZ -0.16329 0.00000 0.00000 0.00000 0.22175 15 4YZ 0.00000 -0.16329 0.22175 0.00000 0.00000 16 2 H 1S -0.43130 -0.43130 0.31315 0.31315 0.31315 17 2S 0.04890 0.04890 -1.04728 -1.04728 -1.04728 18 3PX -0.00917 0.04121 0.02972 0.06157 0.06157 19 3PY 0.04121 -0.00917 0.06157 0.06157 0.02972 20 3PZ -0.00917 -0.00917 0.06157 0.02972 0.06157 21 3 H 1S 0.43130 0.43130 -0.31315 0.31315 -0.31315 22 2S -0.04890 -0.04890 1.04728 -1.04728 1.04728 23 3PX -0.00917 0.04121 0.02972 -0.06157 0.06157 24 3PY 0.04121 -0.00917 0.06157 -0.06157 0.02972 25 3PZ 0.00917 0.00917 -0.06157 0.02972 -0.06157 26 4 H 1S -0.43130 0.43130 -0.31315 -0.31315 0.31315 27 2S 0.04890 -0.04890 1.04728 1.04728 -1.04728 28 3PX 0.00917 0.04121 0.02972 0.06157 -0.06157 29 3PY 0.04121 0.00917 -0.06157 -0.06157 0.02972 30 3PZ 0.00917 -0.00917 0.06157 0.02972 -0.06157 31 5 H 1S 0.43130 -0.43130 0.31315 -0.31315 -0.31315 32 2S -0.04890 0.04890 -1.04728 1.04728 1.04728 33 3PX 0.00917 0.04121 0.02972 -0.06157 -0.06157 34 3PY 0.04121 0.00917 -0.06157 0.06157 0.02972 35 3PZ -0.00917 0.00917 -0.06157 0.02972 0.06157 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (T1)--V 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0.00394 0.00256 0.00009 -0.00005 0.00009 30 3PZ 0.00362 0.00029 -0.00049 -0.00009 -0.00023 31 5 H 1S -0.02440 -0.02127 0.00394 -0.00362 -0.00362 32 2S -0.02127 -0.00787 0.00256 -0.00029 -0.00029 33 3PX 0.00394 0.00256 -0.00005 0.00009 0.00009 34 3PY 0.00362 0.00029 -0.00009 -0.00023 -0.00049 35 3PZ 0.00362 0.00029 -0.00009 -0.00049 -0.00023 21 22 23 24 25 21 3 H 1S 0.19652 22 2S 0.06214 0.02363 23 3PX 0.00766 0.00182 0.00056 24 3PY 0.00766 0.00182 0.00030 0.00056 25 3PZ -0.00766 -0.00182 -0.00030 -0.00030 0.00056 26 4 H 1S -0.02440 -0.02127 -0.00394 0.00362 -0.00362 27 2S -0.02127 -0.00787 -0.00256 0.00029 -0.00029 28 3PX -0.00394 -0.00256 -0.00005 0.00009 -0.00009 29 3PY -0.00362 -0.00029 -0.00009 -0.00023 0.00049 30 3PZ 0.00362 0.00029 0.00009 0.00049 -0.00023 31 5 H 1S -0.02440 -0.02127 0.00362 -0.00394 -0.00362 32 2S -0.02127 -0.00787 0.00029 -0.00256 -0.00029 33 3PX -0.00362 -0.00029 -0.00023 -0.00009 0.00049 34 3PY -0.00394 -0.00256 0.00009 -0.00005 -0.00009 35 3PZ 0.00362 0.00029 0.00049 0.00009 -0.00023 26 27 28 29 30 26 4 H 1S 0.19652 27 2S 0.06214 0.02363 28 3PX 0.00766 0.00182 0.00056 29 3PY -0.00766 -0.00182 -0.00030 0.00056 30 3PZ 0.00766 0.00182 0.00030 -0.00030 0.00056 31 5 H 1S -0.02440 -0.02127 0.00362 -0.00362 -0.00394 32 2S -0.02127 -0.00787 0.00029 -0.00029 -0.00256 33 3PX -0.00362 -0.00029 -0.00023 0.00049 -0.00009 34 3PY 0.00362 0.00029 0.00049 -0.00023 0.00009 35 3PZ -0.00394 -0.00256 0.00009 -0.00009 -0.00005 31 32 33 34 35 31 5 H 1S 0.19652 32 2S 0.06214 0.02363 33 3PX -0.00766 -0.00182 0.00056 34 3PY 0.00766 0.00182 -0.00030 0.00056 35 3PZ 0.00766 0.00182 -0.00030 0.00030 0.00056 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05747 2 2S -0.02562 0.39359 3 2PX 0.00000 0.00000 0.54635 4 2PY 0.00000 0.00000 0.00000 0.54635 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54635 6 3S -0.03001 0.30278 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15075 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15075 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15075 10 4XX -0.00065 -0.00555 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00555 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00555 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 17 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 18 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 19 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 20 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 21 3 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 22 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 23 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 24 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 25 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 26 4 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 27 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 28 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 29 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 30 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 31 5 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 32 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 33 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 34 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 35 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 6 7 8 9 10 6 3S 0.38909 7 3PX 0.00000 0.15424 8 3PY 0.00000 0.00000 0.15424 9 3PZ 0.00000 0.00000 0.00000 0.15424 10 4XX -0.00549 0.00000 0.00000 0.00000 0.00031 11 4YY -0.00549 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.00549 0.00000 0.00000 0.00000 0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 17 2S -0.00104 0.01085 0.01085 0.01085 0.00002 18 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 19 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 20 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 21 3 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 22 2S -0.00104 0.01085 0.01085 0.01085 0.00002 23 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 24 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 25 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 26 4 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 27 2S -0.00104 0.01085 0.01085 0.01085 0.00002 28 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 29 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 30 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 31 5 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 32 2S -0.00104 0.01085 0.01085 0.01085 0.00002 33 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 34 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 35 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 11 12 13 14 15 11 4YY 0.00031 12 4ZZ 0.00010 0.00031 13 4XY 0.00000 0.00000 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 17 2S 0.00002 0.00002 0.00010 0.00010 0.00010 18 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 20 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 22 2S 0.00002 0.00002 0.00010 0.00010 0.00010 23 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 25 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 27 2S 0.00002 0.00002 0.00010 0.00010 0.00010 28 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 30 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 32 2S 0.00002 0.00002 0.00010 0.00010 0.00010 33 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 34 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 35 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.19652 17 2S 0.04091 0.02363 18 3PX 0.00000 0.00000 0.00056 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 21 3 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 22 2S -0.00375 -0.00350 0.00002 0.00002 0.00000 23 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 24 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 27 2S -0.00375 -0.00350 0.00002 0.00000 0.00002 28 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 31 5 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 32 2S -0.00375 -0.00350 0.00000 0.00002 0.00002 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 35 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.19652 22 2S 0.04091 0.02363 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00056 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 26 4 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 27 2S -0.00375 -0.00350 0.00000 0.00002 0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 30 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 31 5 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 32 2S -0.00375 -0.00350 0.00002 0.00000 0.00002 33 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19652 27 2S 0.04091 0.02363 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00056 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 5 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 32 2S -0.00375 -0.00350 0.00002 0.00002 0.00000 33 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 34 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19652 32 2S 0.04091 0.02363 33 3PX 0.00000 0.00000 0.00056 34 3PY 0.00000 0.00000 0.00000 0.00056 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.78363 3 2PX 0.86685 4 2PY 0.86685 5 2PZ 0.86685 6 3S 0.83137 7 3PX 0.47100 8 3PY 0.47100 9 3PZ 0.47100 10 4XX -0.01385 11 4YY -0.01385 12 4ZZ -0.01385 13 4XY 0.00618 14 4XZ 0.00618 15 4YZ 0.00618 16 2 H 1S 0.48087 17 2S 0.09626 18 3PX 0.00787 19 3PY 0.00787 20 3PZ 0.00787 21 3 H 1S 0.48087 22 2S 0.09626 23 3PX 0.00787 24 3PY 0.00787 25 3PZ 0.00787 26 4 H 1S 0.48087 27 2S 0.09626 28 3PX 0.00787 29 3PY 0.00787 30 3PZ 0.00787 31 5 H 1S 0.48087 32 2S 0.09626 33 3PX 0.00787 34 3PY 0.00787 35 3PZ 0.00787 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.274032 0.330757 0.330757 0.330757 0.330757 2 H 0.330757 0.303657 -0.011226 -0.011226 -0.011226 3 H 0.330757 -0.011226 0.303657 -0.011226 -0.011226 4 H 0.330757 -0.011226 -0.011226 0.303657 -0.011226 5 H 0.330757 -0.011226 -0.011226 -0.011226 0.303657 Mulliken charges: 1 1 N -0.597058 2 H 0.399264 3 H 0.399264 4 H 0.399264 5 H 0.399264 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.7473 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= -4.3434 YY= -4.3434 ZZ= -4.3434 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= 1.8255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4431 YYYY= -7.4431 ZZZZ= -7.4431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6286 XXZZ= -1.6286 YYZZ= -1.6286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.632410929465D+01 E-N=-1.611778856750D+02 KE= 5.631701713436D+01 Symmetry A KE= 4.771283550574D+01 Symmetry B1 KE= 2.868060542872D+00 Symmetry B2 KE= 2.868060542872D+00 Symmetry B3 KE= 2.868060542872D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.715152 21.954743 2 (A1)--O -1.248595 1.901675 3 (T2)--O -0.825111 1.434030 4 (T2)--O -0.825111 1.434030 5 (T2)--O -0.825111 1.434030 6 (A1)--V -0.209806 1.113722 7 (T2)--V -0.128164 1.126631 8 (T2)--V -0.128164 1.126631 9 (T2)--V -0.128164 1.126631 10 (T2)--V 0.332315 1.699854 11 (T2)--V 0.332315 1.699854 12 (T2)--V 0.332315 1.699854 13 (T2)--V 0.540917 2.684768 14 (T2)--V 0.540917 2.684768 15 (T2)--V 0.540917 2.684768 16 (A1)--V 0.578127 2.652180 17 (E)--V 0.986662 2.367602 18 (E)--V 0.986662 2.367602 19 (A1)--V 0.997461 2.177465 20 (T1)--V 1.732479 2.887698 21 (T1)--V 1.732479 2.887698 22 (T1)--V 1.732479 2.887698 23 (T2)--V 1.853109 3.379121 24 (T2)--V 1.853109 3.379121 25 (T2)--V 1.853109 3.379121 26 (T2)--V 2.380222 3.607544 27 (T2)--V 2.380222 3.607544 28 (T2)--V 2.380222 3.607544 29 (E)--V 2.696475 4.063033 30 (E)--V 2.696475 4.063033 31 (A1)--V 2.818014 5.729582 32 (T2)--V 3.034512 5.274351 33 (T2)--V 3.034512 5.274351 34 (T2)--V 3.034512 5.274351 35 (A1)--V 3.765870 8.941870 Total kinetic energy from orbitals= 5.631701713436D+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 optimisation 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 N 1 S Cor( 1S) 1.99978 -14.57426 2 N 1 S Val( 2S) 1.46234 -0.97986 3 N 1 S Ryd( 3S) 0.00000 1.03324 4 N 1 S Ryd( 4S) 0.00000 3.50440 5 N 1 px Val( 2p) 1.51120 -0.58369 6 N 1 px Ryd( 3p) 0.00000 0.41595 7 N 1 py Val( 2p) 1.51120 -0.58369 8 N 1 py Ryd( 3p) 0.00000 0.41595 9 N 1 pz Val( 2p) 1.51120 -0.58369 10 N 1 pz Ryd( 3p) 0.00000 0.41595 11 N 1 dxy Ryd( 3d) 0.00059 2.24870 12 N 1 dxz Ryd( 3d) 0.00059 2.24870 13 N 1 dyz Ryd( 3d) 0.00059 2.24870 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69799 15 N 1 dz2 Ryd( 3d) 0.00000 1.69799 16 H 2 S Val( 1S) 0.49967 -0.13233 17 H 2 S Ryd( 2S) 0.00007 0.28529 18 H 2 px Ryd( 2p) 0.00030 2.23990 19 H 2 py Ryd( 2p) 0.00030 2.23990 20 H 2 pz Ryd( 2p) 0.00030 2.23990 21 H 3 S Val( 1S) 0.49967 -0.13233 22 H 3 S Ryd( 2S) 0.00007 0.28529 23 H 3 px Ryd( 2p) 0.00030 2.23990 24 H 3 py Ryd( 2p) 0.00030 2.23990 25 H 3 pz Ryd( 2p) 0.00030 2.23990 26 H 4 S Val( 1S) 0.49967 -0.13233 27 H 4 S Ryd( 2S) 0.00007 0.28529 28 H 4 px Ryd( 2p) 0.00030 2.23990 29 H 4 py Ryd( 2p) 0.00030 2.23990 30 H 4 pz Ryd( 2p) 0.00030 2.23990 31 H 5 S Val( 1S) 0.49967 -0.13233 32 H 5 S Ryd( 2S) 0.00007 0.28529 33 H 5 px Ryd( 2p) 0.00030 2.23990 34 H 5 py Ryd( 2p) 0.00030 2.23990 35 H 5 pz Ryd( 2p) 0.00030 2.23990 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.99747 1.99978 5.99592 0.00178 7.99747 H 2 0.49937 0.00000 0.49967 0.00096 0.50063 H 3 0.49937 0.00000 0.49967 0.00096 0.50063 H 4 0.49937 0.00000 0.49967 0.00096 0.50063 H 5 0.49937 0.00000 0.49967 0.00096 0.50063 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00561 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99439 ( 99.9439% of 10) Natural Rydberg Basis 0.00561 ( 0.0561% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.46)2p( 4.53) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) H 5 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99741 0.00259 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99763 ( 99.970% of 8) ================== ============================ Total Lewis 9.99741 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00122 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00259 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) N 1 - H 2 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 2. (1.99941) BD ( 1) N 1 - H 3 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 3. (1.99941) BD ( 1) N 1 - H 4 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 -0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 4. (1.99941) BD ( 1) N 1 - H 5 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 5. (1.99978) CR ( 1) N 1 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. (0.00000) RY*( 1) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 17. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 18. (0.00007) RY*( 3) H 2 s( 98.71%)p 0.01( 1.29%) 19. (0.00000) RY*( 4) H 2 s( 1.42%)p69.63( 98.58%) 20. (0.00014) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 21. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 22. (0.00007) RY*( 3) H 3 s( 98.71%)p 0.01( 1.29%) 23. (0.00000) RY*( 4) H 3 s( 1.42%)p69.63( 98.58%) 24. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 25. (0.00014) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 26. (0.00007) RY*( 3) H 4 s( 98.71%)p 0.01( 1.29%) 27. (0.00000) RY*( 4) H 4 s( 1.42%)p69.63( 98.58%) 28. (0.00014) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 29. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 30. (0.00007) RY*( 3) H 5 s( 98.71%)p 0.01( 1.29%) 31. (0.00000) RY*( 4) H 5 s( 1.42%)p69.63( 98.58%) 32. (0.00030) BD*( 1) N 1 - H 2 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 0.0203 0.0203 33. (0.00030) BD*( 1) N 1 - H 3 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 -0.0203 0.0203 34. (0.00030) BD*( 1) N 1 - H 4 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 0.0203 -0.0203 35. (0.00030) BD*( 1) N 1 - H 5 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 -0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 -0.0203 -0.0203 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99941 -0.96518 2. BD ( 1) N 1 - H 3 1.99941 -0.96518 3. BD ( 1) N 1 - H 4 1.99941 -0.96518 4. BD ( 1) N 1 - H 5 1.99941 -0.96518 5. CR ( 1) N 1 1.99978 -14.57420 6. RY*( 1) N 1 0.00000 1.03324 7. RY*( 2) N 1 0.00000 3.50440 8. RY*( 3) N 1 0.00000 0.41595 9. RY*( 4) N 1 0.00000 0.41595 10. RY*( 5) N 1 0.00000 0.41595 11. RY*( 6) N 1 0.00000 2.24423 12. RY*( 7) N 1 0.00000 2.24423 13. RY*( 8) N 1 0.00000 2.24423 14. RY*( 9) N 1 0.00000 1.69799 15. RY*( 10) N 1 0.00000 1.69799 16. RY*( 1) H 2 0.00014 2.00158 17. RY*( 2) H 2 0.00014 2.00158 18. RY*( 3) H 2 0.00007 0.34032 19. RY*( 4) H 2 0.00000 2.65152 20. RY*( 1) H 3 0.00014 2.00158 21. RY*( 2) H 3 0.00014 2.00158 22. RY*( 3) H 3 0.00007 0.34032 23. RY*( 4) H 3 0.00000 2.65152 24. RY*( 1) H 4 0.00014 2.00158 25. RY*( 2) H 4 0.00014 2.00158 26. RY*( 3) H 4 0.00007 0.34032 27. RY*( 4) H 4 0.00000 2.65152 28. RY*( 1) H 5 0.00014 2.00158 29. RY*( 2) H 5 0.00014 2.00158 30. RY*( 3) H 5 0.00007 0.34032 31. RY*( 4) H 5 0.00000 2.65152 32. BD*( 1) N 1 - H 2 0.00030 0.16345 33. BD*( 1) N 1 - H 3 0.00030 0.16345 34. BD*( 1) N 1 - H 4 0.00030 0.16345 35. BD*( 1) N 1 - H 5 0.00030 0.16345 ------------------------------- Total Lewis 9.99741 ( 99.9741%) Valence non-Lewis 0.00122 ( 0.0122%) Rydberg non-Lewis 0.00137 ( 0.0137%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|H4N1(1+)|ZL6417| 08-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine pop=(full,nbo)||NH4 optimisation||1,1|N,0.,0.,0.0000000 009|H,-0.0000000023,-0.0000000025,1.0267808656|H,-0.0000000021,-0.9680 582821,-0.3422602897|H,-0.8383630632,0.4840291448,-0.342260288|H,0.838 3630676,0.4840291399,-0.3422602843||Version=EM64W-G09RevD.01|State=1-A 1|HF=-56.9058637|RMSD=9.735e-010|RMSF=2.321e-004|Dipole=0.,0.,0.|Quadr upole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(H1)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:38:11 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\zl6417\Desktop\1styearlab\NH4 optimisation.chk" ---------------- NH4 optimisation ---------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.0000000009 H,0,-0.0000000023,-0.0000000025,1.0267808656 H,0,-0.0000000021,-0.9680582821,-0.3422602897 H,0,-0.8383630632,0.4840291448,-0.342260288 H,0,0.8383630676,0.4840291399,-0.3422602843 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0268 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0268 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0268 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0268 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.026781 3 1 0 0.000000 -0.968058 -0.342260 4 1 0 -0.838363 0.484029 -0.342260 5 1 0 0.838363 0.484029 -0.342260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.026781 0.000000 3 H 1.026781 1.676726 0.000000 4 H 1.026781 1.676726 1.676726 0.000000 5 H 1.026781 1.676726 1.676726 1.676726 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 7 0 0.000000 0.000000 0.000000 2 1 0 0.592812 0.592812 0.592812 3 1 0 -0.592812 -0.592812 0.592812 4 1 0 -0.592812 0.592812 -0.592812 5 1 0 0.592812 -0.592812 -0.592812 --------------------------------------------------------------------- Rotational constants (GHZ): 178.3642400 178.3642400 178.3642400 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 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.3241092946 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= 2.95D-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\zl6417\Desktop\1styearlab\NH4 optimisation.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) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.9058636771 A.U. after 1 cycles NFock= 1 Conv=0.81D-18 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 35 NBasis= 35 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 35 NOA= 5 NOB= 5 NVA= 30 NVB= 30 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= 1.67D-15 1.11D-08 XBig12= 2.83D+00 8.92D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.67D-15 1.11D-08 XBig12= 4.70D-02 9.32D-02. 9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 4.23D-04 1.32D-02. 9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 9.44D-08 1.34D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 5.01D-11 4.07D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 1.26D-14 4.78D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 7.45 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) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (A1) (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 -- -14.71515 -1.24860 -0.82511 -0.82511 -0.82511 Alpha virt. eigenvalues -- -0.20981 -0.12816 -0.12816 -0.12816 0.33231 Alpha virt. eigenvalues -- 0.33231 0.33231 0.54092 0.54092 0.54092 Alpha virt. eigenvalues -- 0.57813 0.98666 0.98666 0.99746 1.73248 Alpha virt. eigenvalues -- 1.73248 1.73248 1.85311 1.85311 1.85311 Alpha virt. eigenvalues -- 2.38022 2.38022 2.38022 2.69648 2.69648 Alpha virt. eigenvalues -- 2.81801 3.03451 3.03451 3.03451 3.76587 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71515 -1.24860 -0.82511 -0.82511 -0.82511 1 1 N 1S 0.99259 -0.20856 0.00000 0.00000 0.00000 2 2S 0.03484 0.44224 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.52266 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.52266 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.52266 6 3S 0.00471 0.44105 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.27770 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.27770 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.27770 10 4XX -0.00847 -0.00920 0.00000 0.00000 0.00000 11 4YY -0.00847 -0.00920 0.00000 0.00000 0.00000 12 4ZZ -0.00847 -0.00920 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.01827 14 4XZ 0.00000 0.00000 0.00000 0.01827 0.00000 15 4YZ 0.00000 0.00000 0.01827 0.00000 0.00000 16 2 H 1S 0.00032 0.12416 0.16618 0.16618 0.16618 17 2S -0.00050 -0.00168 0.06275 0.06275 0.06275 18 3PX -0.00002 -0.01103 0.00264 -0.00873 -0.00873 19 3PY -0.00002 -0.01103 -0.00873 0.00264 -0.00873 20 3PZ -0.00002 -0.01103 -0.00873 -0.00873 0.00264 21 3 H 1S 0.00032 0.12416 -0.16618 -0.16618 0.16618 22 2S -0.00050 -0.00168 -0.06275 -0.06275 0.06275 23 3PX 0.00002 0.01103 0.00264 -0.00873 0.00873 24 3PY 0.00002 0.01103 -0.00873 0.00264 0.00873 25 3PZ -0.00002 -0.01103 0.00873 0.00873 0.00264 26 4 H 1S 0.00032 0.12416 -0.16618 0.16618 -0.16618 27 2S -0.00050 -0.00168 -0.06275 0.06275 -0.06275 28 3PX 0.00002 0.01103 0.00264 0.00873 -0.00873 29 3PY -0.00002 -0.01103 0.00873 0.00264 0.00873 30 3PZ 0.00002 0.01103 -0.00873 0.00873 0.00264 31 5 H 1S 0.00032 0.12416 0.16618 -0.16618 -0.16618 32 2S -0.00050 -0.00168 0.06275 -0.06275 -0.06275 33 3PX -0.00002 -0.01103 0.00264 0.00873 0.00873 34 3PY 0.00002 0.01103 0.00873 0.00264 -0.00873 35 3PZ 0.00002 0.01103 0.00873 -0.00873 0.00264 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.20981 -0.12816 -0.12816 -0.12816 0.33231 1 1 N 1S -0.14008 0.00000 0.00000 0.00000 0.00000 2 2S 0.27443 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.42929 0.00000 0.00000 -0.44089 4 2PY 0.00000 0.00000 0.42929 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.42929 0.00000 6 3S 1.75036 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.90749 0.00000 0.00000 1.15905 8 3PY 0.00000 0.00000 0.90749 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.90749 0.00000 10 4XX -0.03138 0.00000 0.00000 0.00000 0.00000 11 4YY -0.03138 0.00000 0.00000 0.00000 0.00000 12 4ZZ -0.03138 0.00000 0.00000 0.00000 0.00000 13 4XY 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0.10952 0.09230 -0.09230 -0.09230 -0.00229 32 2S -0.00149 0.03485 -0.03485 -0.03485 0.00004 33 3PX -0.00973 0.00147 0.00485 0.00485 0.00020 34 3PY 0.00973 0.00485 0.00147 -0.00485 -0.00020 35 3PZ 0.00973 0.00485 -0.00485 0.00147 -0.00020 11 12 13 14 15 11 4YY 0.00031 12 4ZZ 0.00031 0.00031 13 4XY 0.00000 0.00000 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 H 1S -0.00229 -0.00229 0.00607 0.00607 0.00607 17 2S 0.00004 0.00004 0.00229 0.00229 0.00229 18 3PX 0.00020 0.00020 -0.00032 -0.00032 0.00010 19 3PY 0.00020 0.00020 -0.00032 0.00010 -0.00032 20 3PZ 0.00020 0.00020 0.00010 -0.00032 -0.00032 21 3 H 1S -0.00229 -0.00229 0.00607 -0.00607 -0.00607 22 2S 0.00004 0.00004 0.00229 -0.00229 -0.00229 23 3PX -0.00020 -0.00020 0.00032 -0.00032 0.00010 24 3PY -0.00020 -0.00020 0.00032 0.00010 -0.00032 25 3PZ 0.00020 0.00020 0.00010 0.00032 0.00032 26 4 H 1S -0.00229 -0.00229 -0.00607 0.00607 -0.00607 27 2S 0.00004 0.00004 -0.00229 0.00229 -0.00229 28 3PX -0.00020 -0.00020 -0.00032 0.00032 0.00010 29 3PY 0.00020 0.00020 0.00032 0.00010 0.00032 30 3PZ -0.00020 -0.00020 0.00010 0.00032 -0.00032 31 5 H 1S -0.00229 -0.00229 -0.00607 -0.00607 0.00607 32 2S 0.00004 0.00004 -0.00229 -0.00229 0.00229 33 3PX 0.00020 0.00020 0.00032 0.00032 0.00010 34 3PY -0.00020 -0.00020 -0.00032 0.00010 0.00032 35 3PZ -0.00020 -0.00020 0.00010 -0.00032 0.00032 16 17 18 19 20 16 2 H 1S 0.19652 17 2S 0.06214 0.02363 18 3PX -0.00766 -0.00182 0.00056 19 3PY -0.00766 -0.00182 0.00030 0.00056 20 3PZ -0.00766 -0.00182 0.00030 0.00030 0.00056 21 3 H 1S -0.02440 -0.02127 -0.00362 -0.00362 0.00394 22 2S -0.02127 -0.00787 -0.00029 -0.00029 0.00256 23 3PX 0.00362 0.00029 -0.00023 -0.00049 -0.00009 24 3PY 0.00362 0.00029 -0.00049 -0.00023 -0.00009 25 3PZ 0.00394 0.00256 0.00009 0.00009 -0.00005 26 4 H 1S -0.02440 -0.02127 -0.00362 0.00394 -0.00362 27 2S -0.02127 -0.00787 -0.00029 0.00256 -0.00029 28 3PX 0.00362 0.00029 -0.00023 -0.00009 -0.00049 29 3PY 0.00394 0.00256 0.00009 -0.00005 0.00009 30 3PZ 0.00362 0.00029 -0.00049 -0.00009 -0.00023 31 5 H 1S -0.02440 -0.02127 0.00394 -0.00362 -0.00362 32 2S -0.02127 -0.00787 0.00256 -0.00029 -0.00029 33 3PX 0.00394 0.00256 -0.00005 0.00009 0.00009 34 3PY 0.00362 0.00029 -0.00009 -0.00023 -0.00049 35 3PZ 0.00362 0.00029 -0.00009 -0.00049 -0.00023 21 22 23 24 25 21 3 H 1S 0.19652 22 2S 0.06214 0.02363 23 3PX 0.00766 0.00182 0.00056 24 3PY 0.00766 0.00182 0.00030 0.00056 25 3PZ -0.00766 -0.00182 -0.00030 -0.00030 0.00056 26 4 H 1S -0.02440 -0.02127 -0.00394 0.00362 -0.00362 27 2S -0.02127 -0.00787 -0.00256 0.00029 -0.00029 28 3PX -0.00394 -0.00256 -0.00005 0.00009 -0.00009 29 3PY -0.00362 -0.00029 -0.00009 -0.00023 0.00049 30 3PZ 0.00362 0.00029 0.00009 0.00049 -0.00023 31 5 H 1S -0.02440 -0.02127 0.00362 -0.00394 -0.00362 32 2S -0.02127 -0.00787 0.00029 -0.00256 -0.00029 33 3PX -0.00362 -0.00029 -0.00023 -0.00009 0.00049 34 3PY -0.00394 -0.00256 0.00009 -0.00005 -0.00009 35 3PZ 0.00362 0.00029 0.00049 0.00009 -0.00023 26 27 28 29 30 26 4 H 1S 0.19652 27 2S 0.06214 0.02363 28 3PX 0.00766 0.00182 0.00056 29 3PY -0.00766 -0.00182 -0.00030 0.00056 30 3PZ 0.00766 0.00182 0.00030 -0.00030 0.00056 31 5 H 1S -0.02440 -0.02127 0.00362 -0.00362 -0.00394 32 2S -0.02127 -0.00787 0.00029 -0.00029 -0.00256 33 3PX -0.00362 -0.00029 -0.00023 0.00049 -0.00009 34 3PY 0.00362 0.00029 0.00049 -0.00023 0.00009 35 3PZ -0.00394 -0.00256 0.00009 -0.00009 -0.00005 31 32 33 34 35 31 5 H 1S 0.19652 32 2S 0.06214 0.02363 33 3PX -0.00766 -0.00182 0.00056 34 3PY 0.00766 0.00182 -0.00030 0.00056 35 3PZ 0.00766 0.00182 -0.00030 0.00030 0.00056 Full Mulliken population analysis: 1 2 3 4 5 1 1 N 1S 2.05747 2 2S -0.02562 0.39359 3 2PX 0.00000 0.00000 0.54635 4 2PY 0.00000 0.00000 0.00000 0.54635 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.54635 6 3S -0.03001 0.30278 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.15075 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.15075 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.15075 10 4XX -0.00065 -0.00555 0.00000 0.00000 0.00000 11 4YY -0.00065 -0.00555 0.00000 0.00000 0.00000 12 4ZZ -0.00065 -0.00555 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 17 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 18 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 19 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 20 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 21 3 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 22 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 23 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 24 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 25 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 26 4 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 27 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 28 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 29 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 30 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 31 5 H 1S -0.00167 0.02772 0.03197 0.03197 0.03197 32 2S -0.00002 -0.00064 0.00738 0.00738 0.00738 33 3PX -0.00013 0.00177 -0.00009 0.00159 0.00159 34 3PY -0.00013 0.00177 0.00159 -0.00009 0.00159 35 3PZ -0.00013 0.00177 0.00159 0.00159 -0.00009 6 7 8 9 10 6 3S 0.38909 7 3PX 0.00000 0.15424 8 3PY 0.00000 0.00000 0.15424 9 3PZ 0.00000 0.00000 0.00000 0.15424 10 4XX -0.00549 0.00000 0.00000 0.00000 0.00031 11 4YY -0.00549 0.00000 0.00000 0.00000 0.00010 12 4ZZ -0.00549 0.00000 0.00000 0.00000 0.00010 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 17 2S -0.00104 0.01085 0.01085 0.01085 0.00002 18 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 19 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 20 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 21 3 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 22 2S -0.00104 0.01085 0.01085 0.01085 0.00002 23 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 24 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 25 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 26 4 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 27 2S -0.00104 0.01085 0.01085 0.01085 0.00002 28 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 29 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 30 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 31 5 H 1S 0.04395 0.02943 0.02943 0.02943 -0.00060 32 2S -0.00104 0.01085 0.01085 0.01085 0.00002 33 3PX 0.00119 0.00019 0.00052 0.00052 0.00000 34 3PY 0.00119 0.00052 0.00019 0.00052 -0.00004 35 3PZ 0.00119 0.00052 0.00052 0.00019 -0.00004 11 12 13 14 15 11 4YY 0.00031 12 4ZZ 0.00010 0.00031 13 4XY 0.00000 0.00000 0.00067 14 4XZ 0.00000 0.00000 0.00000 0.00067 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 16 2 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 17 2S 0.00002 0.00002 0.00010 0.00010 0.00010 18 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 19 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 20 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 21 3 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 22 2S 0.00002 0.00002 0.00010 0.00010 0.00010 23 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 24 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 25 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 26 4 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 27 2S 0.00002 0.00002 0.00010 0.00010 0.00010 28 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 29 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 30 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 31 5 H 1S -0.00060 -0.00060 0.00128 0.00128 0.00128 32 2S 0.00002 0.00002 0.00010 0.00010 0.00010 33 3PX -0.00004 -0.00004 0.00001 0.00001 -0.00002 34 3PY 0.00000 -0.00004 0.00001 -0.00002 0.00001 35 3PZ -0.00004 0.00000 -0.00002 0.00001 0.00001 16 17 18 19 20 16 2 H 1S 0.19652 17 2S 0.04091 0.02363 18 3PX 0.00000 0.00000 0.00056 19 3PY 0.00000 0.00000 0.00000 0.00056 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 21 3 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 22 2S -0.00375 -0.00350 0.00002 0.00002 0.00000 23 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 24 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 27 2S -0.00375 -0.00350 0.00002 0.00000 0.00002 28 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 31 5 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 32 2S -0.00375 -0.00350 0.00000 0.00002 0.00002 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 35 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 21 22 23 24 25 21 3 H 1S 0.19652 22 2S 0.04091 0.02363 23 3PX 0.00000 0.00000 0.00056 24 3PY 0.00000 0.00000 0.00000 0.00056 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 26 4 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 27 2S -0.00375 -0.00350 0.00000 0.00002 0.00002 28 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 30 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 31 5 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 32 2S -0.00375 -0.00350 0.00002 0.00000 0.00002 33 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.19652 27 2S 0.04091 0.02363 28 3PX 0.00000 0.00000 0.00056 29 3PY 0.00000 0.00000 0.00000 0.00056 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 31 5 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 32 2S -0.00375 -0.00350 0.00002 0.00002 0.00000 33 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 34 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 5 H 1S 0.19652 32 2S 0.04091 0.02363 33 3PX 0.00000 0.00000 0.00056 34 3PY 0.00000 0.00000 0.00000 0.00056 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 Gross orbital populations: 1 1 1 N 1S 1.99152 2 2S 0.78363 3 2PX 0.86685 4 2PY 0.86685 5 2PZ 0.86685 6 3S 0.83137 7 3PX 0.47100 8 3PY 0.47100 9 3PZ 0.47100 10 4XX -0.01385 11 4YY -0.01385 12 4ZZ -0.01385 13 4XY 0.00618 14 4XZ 0.00618 15 4YZ 0.00618 16 2 H 1S 0.48087 17 2S 0.09626 18 3PX 0.00787 19 3PY 0.00787 20 3PZ 0.00787 21 3 H 1S 0.48087 22 2S 0.09626 23 3PX 0.00787 24 3PY 0.00787 25 3PZ 0.00787 26 4 H 1S 0.48087 27 2S 0.09626 28 3PX 0.00787 29 3PY 0.00787 30 3PZ 0.00787 31 5 H 1S 0.48087 32 2S 0.09626 33 3PX 0.00787 34 3PY 0.00787 35 3PZ 0.00787 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.274032 0.330757 0.330757 0.330757 0.330757 2 H 0.330757 0.303657 -0.011226 -0.011226 -0.011226 3 H 0.330757 -0.011226 0.303657 -0.011226 -0.011226 4 H 0.330757 -0.011226 -0.011226 0.303657 -0.011226 5 H 0.330757 -0.011226 -0.011226 -0.011226 0.303657 Mulliken charges: 1 1 N -0.597058 2 H 0.399264 3 H 0.399264 4 H 0.399264 5 H 0.399264 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 APT charges: 1 1 N -0.314815 2 H 0.328704 3 H 0.328704 4 H 0.328704 5 H 0.328704 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.7473 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= -4.3434 YY= -4.3434 ZZ= -4.3434 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= 1.8255 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4431 YYYY= -7.4431 ZZZZ= -7.4431 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6286 XXZZ= -1.6286 YYZZ= -1.6286 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.632410929465D+01 E-N=-1.611778856750D+02 KE= 5.631701713436D+01 Symmetry A KE= 4.771283550574D+01 Symmetry B1 KE= 2.868060542872D+00 Symmetry B2 KE= 2.868060542872D+00 Symmetry B3 KE= 2.868060542872D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.715152 21.954743 2 (A1)--O -1.248595 1.901675 3 (T2)--O -0.825111 1.434030 4 (T2)--O -0.825111 1.434030 5 (T2)--O -0.825111 1.434030 6 (A1)--V -0.209806 1.113722 7 (T2)--V -0.128164 1.126631 8 (T2)--V -0.128164 1.126631 9 (T2)--V -0.128164 1.126631 10 (T2)--V 0.332315 1.699854 11 (T2)--V 0.332315 1.699854 12 (T2)--V 0.332315 1.699854 13 (T2)--V 0.540917 2.684768 14 (T2)--V 0.540917 2.684768 15 (T2)--V 0.540917 2.684768 16 (A1)--V 0.578127 2.652180 17 (E)--V 0.986662 2.367602 18 (E)--V 0.986662 2.367602 19 (A1)--V 0.997461 2.177465 20 (T1)--V 1.732479 2.887698 21 (T1)--V 1.732479 2.887698 22 (T1)--V 1.732479 2.887698 23 (T2)--V 1.853109 3.379121 24 (T2)--V 1.853109 3.379121 25 (T2)--V 1.853109 3.379121 26 (T2)--V 2.380222 3.607544 27 (T2)--V 2.380222 3.607544 28 (T2)--V 2.380222 3.607544 29 (E)--V 2.696475 4.063033 30 (E)--V 2.696475 4.063033 31 (A1)--V 2.818014 5.729582 32 (T2)--V 3.034512 5.274351 33 (T2)--V 3.034512 5.274351 34 (T2)--V 3.034512 5.274351 35 (A1)--V 3.765870 8.941870 Total kinetic energy from orbitals= 5.631701713436D+01 Exact polarizability: 7.449 0.000 7.449 0.000 0.000 7.449 Approx polarizability: 9.038 0.000 9.038 0.000 0.000 9.038 ******************************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 optimisation 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 N 1 S Cor( 1S) 1.99978 -14.57426 2 N 1 S Val( 2S) 1.46234 -0.97986 3 N 1 S Ryd( 3S) 0.00000 1.03324 4 N 1 S Ryd( 4S) 0.00000 3.50440 5 N 1 px Val( 2p) 1.51120 -0.58369 6 N 1 px Ryd( 3p) 0.00000 0.41595 7 N 1 py Val( 2p) 1.51120 -0.58369 8 N 1 py Ryd( 3p) 0.00000 0.41595 9 N 1 pz Val( 2p) 1.51120 -0.58369 10 N 1 pz Ryd( 3p) 0.00000 0.41595 11 N 1 dxy Ryd( 3d) 0.00059 2.24870 12 N 1 dxz Ryd( 3d) 0.00059 2.24870 13 N 1 dyz Ryd( 3d) 0.00059 2.24870 14 N 1 dx2y2 Ryd( 3d) 0.00000 1.69799 15 N 1 dz2 Ryd( 3d) 0.00000 1.69799 16 H 2 S Val( 1S) 0.49967 -0.13233 17 H 2 S Ryd( 2S) 0.00007 0.28529 18 H 2 px Ryd( 2p) 0.00030 2.23990 19 H 2 py Ryd( 2p) 0.00030 2.23990 20 H 2 pz Ryd( 2p) 0.00030 2.23990 21 H 3 S Val( 1S) 0.49967 -0.13233 22 H 3 S Ryd( 2S) 0.00007 0.28529 23 H 3 px Ryd( 2p) 0.00030 2.23990 24 H 3 py Ryd( 2p) 0.00030 2.23990 25 H 3 pz Ryd( 2p) 0.00030 2.23990 26 H 4 S Val( 1S) 0.49967 -0.13233 27 H 4 S Ryd( 2S) 0.00007 0.28529 28 H 4 px Ryd( 2p) 0.00030 2.23990 29 H 4 py Ryd( 2p) 0.00030 2.23990 30 H 4 pz Ryd( 2p) 0.00030 2.23990 31 H 5 S Val( 1S) 0.49967 -0.13233 32 H 5 S Ryd( 2S) 0.00007 0.28529 33 H 5 px Ryd( 2p) 0.00030 2.23990 34 H 5 py Ryd( 2p) 0.00030 2.23990 35 H 5 pz Ryd( 2p) 0.00030 2.23990 WARNING: Population inversion found on atom N 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.99747 1.99978 5.99592 0.00178 7.99747 H 2 0.49937 0.00000 0.49967 0.00096 0.50063 H 3 0.49937 0.00000 0.49967 0.00096 0.50063 H 4 0.49937 0.00000 0.49967 0.00096 0.50063 H 5 0.49937 0.00000 0.49967 0.00096 0.50063 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00561 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99439 ( 99.9439% of 10) Natural Rydberg Basis 0.00561 ( 0.0561% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.46)2p( 4.53) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) H 5 1S( 0.50) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 9.99741 0.00259 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99763 ( 99.970% of 8) ================== ============================ Total Lewis 9.99741 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00122 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00259 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) N 1 - H 2 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 2. (1.99941) BD ( 1) N 1 - H 3 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 3. (1.99941) BD ( 1) N 1 - H 4 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 -0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 4. (1.99941) BD ( 1) N 1 - H 5 ( 74.99%) 0.8660* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 0.0099 0.0000 0.0000 ( 25.01%) 0.5001* H 5 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 5. (1.99978) CR ( 1) N 1 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. (0.00000) RY*( 1) N 1 s(100.00%) 7. (0.00000) RY*( 2) N 1 s(100.00%) 8. (0.00000) RY*( 3) N 1 s( 0.00%)p 1.00(100.00%) 9. (0.00000) RY*( 4) N 1 s( 0.00%)p 1.00(100.00%) 10. (0.00000) RY*( 5) N 1 s( 0.00%)p 1.00(100.00%) 11. (0.00000) RY*( 6) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 12. (0.00000) RY*( 7) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 13. (0.00000) RY*( 8) N 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 14. (0.00000) RY*( 9) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 15. (0.00000) RY*(10) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 16. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 17. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 18. (0.00007) RY*( 3) H 2 s( 98.71%)p 0.01( 1.29%) 19. (0.00000) RY*( 4) H 2 s( 1.42%)p69.63( 98.58%) 20. (0.00014) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 21. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 22. (0.00007) RY*( 3) H 3 s( 98.71%)p 0.01( 1.29%) 23. (0.00000) RY*( 4) H 3 s( 1.42%)p69.63( 98.58%) 24. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 25. (0.00014) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 26. (0.00007) RY*( 3) H 4 s( 98.71%)p 0.01( 1.29%) 27. (0.00000) RY*( 4) H 4 s( 1.42%)p69.63( 98.58%) 28. (0.00014) RY*( 1) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 29. (0.00014) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 30. (0.00007) RY*( 3) H 5 s( 98.71%)p 0.01( 1.29%) 31. (0.00000) RY*( 4) H 5 s( 1.42%)p69.63( 98.58%) 32. (0.00030) BD*( 1) N 1 - H 2 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.4999 0.0000 -0.0099 -0.0099 -0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 2 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 0.0203 0.0203 33. (0.00030) BD*( 1) N 1 - H 3 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 0.4999 0.0000 -0.4999 0.0000 -0.0099 0.0099 0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 -0.0203 0.0203 34. (0.00030) BD*( 1) N 1 - H 4 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 0.4999 0.0000 -0.4999 0.0000 0.4999 0.0000 0.0099 -0.0099 0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 4 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 -0.0203 0.0203 -0.0203 35. (0.00030) BD*( 1) N 1 - H 5 ( 25.01%) 0.5001* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0000 0.0000 -0.4999 0.0000 0.4999 0.0000 0.4999 0.0000 0.0099 0.0099 -0.0099 0.0000 0.0000 ( 74.99%) -0.8660* H 5 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0002 0.0203 -0.0203 -0.0203 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 ======================================================================================== None exceeding thresholds 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H4N) 1. BD ( 1) N 1 - H 2 1.99941 -0.96518 2. BD ( 1) N 1 - H 3 1.99941 -0.96518 3. BD ( 1) N 1 - H 4 1.99941 -0.96518 4. BD ( 1) N 1 - H 5 1.99941 -0.96518 5. CR ( 1) N 1 1.99978 -14.57420 6. RY*( 1) N 1 0.00000 1.03324 7. RY*( 2) N 1 0.00000 3.50440 8. RY*( 3) N 1 0.00000 0.41595 9. RY*( 4) N 1 0.00000 0.41595 10. RY*( 5) N 1 0.00000 0.41595 11. RY*( 6) N 1 0.00000 2.24423 12. RY*( 7) N 1 0.00000 2.24423 13. RY*( 8) N 1 0.00000 2.24423 14. RY*( 9) N 1 0.00000 1.69799 15. RY*( 10) N 1 0.00000 1.69799 16. RY*( 1) H 2 0.00014 2.00158 17. RY*( 2) H 2 0.00014 2.00158 18. RY*( 3) H 2 0.00007 0.34032 19. RY*( 4) H 2 0.00000 2.65152 20. RY*( 1) H 3 0.00014 2.00158 21. RY*( 2) H 3 0.00014 2.00158 22. RY*( 3) H 3 0.00007 0.34032 23. RY*( 4) H 3 0.00000 2.65152 24. RY*( 1) H 4 0.00014 2.00158 25. RY*( 2) H 4 0.00014 2.00158 26. RY*( 3) H 4 0.00007 0.34032 27. RY*( 4) H 4 0.00000 2.65152 28. RY*( 1) H 5 0.00014 2.00158 29. RY*( 2) H 5 0.00014 2.00158 30. RY*( 3) H 5 0.00007 0.34032 31. RY*( 4) H 5 0.00000 2.65152 32. BD*( 1) N 1 - H 2 0.00030 0.16345 33. BD*( 1) N 1 - H 3 0.00030 0.16345 34. BD*( 1) N 1 - H 4 0.00030 0.16345 35. BD*( 1) N 1 - H 5 0.00030 0.16345 ------------------------------- Total Lewis 9.99741 ( 99.9741%) Valence non-Lewis 0.00122 ( 0.0122%) Rydberg non-Lewis 0.00137 ( 0.0137%) ------------------------------- Total unit 1 10.00000 (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 --- -76.7075 -76.7075 -76.7075 -0.0017 -0.0017 -0.0005 Low frequencies --- 1494.7186 1494.7186 1494.7186 Diagonal vibrational polarizability: 2.6164590 2.6164590 2.6164590 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 -- 1494.7186 1494.7186 1494.7186 Red. masses -- 1.1572 1.1572 1.1572 Frc consts -- 1.5233 1.5233 1.5233 IR Inten -- 181.1854 181.1854 181.1854 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.07 0.07 0.00 -0.08 0.08 0.10 -0.02 -0.02 2 1 0.21 -0.03 -0.03 0.00 0.43 -0.43 -0.45 0.25 0.25 3 1 -0.10 -0.35 -0.48 -0.33 0.09 -0.10 -0.36 0.34 -0.11 4 1 -0.11 -0.48 -0.35 0.33 0.10 -0.10 -0.36 -0.10 0.34 5 1 -0.42 -0.16 -0.16 0.00 0.43 -0.43 -0.27 -0.19 -0.20 4 5 6 E E A1 Frequencies -- 1725.8823 1725.8823 3375.3563 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.7687 1.7687 6.7651 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.35 0.00 0.35 -0.20 0.41 -0.21 -0.29 -0.29 -0.29 3 1 0.35 0.00 0.35 0.20 -0.41 -0.21 0.29 0.29 -0.29 4 1 0.35 0.00 -0.35 0.20 0.41 0.21 0.29 -0.29 0.29 5 1 -0.35 0.00 -0.35 -0.20 -0.41 0.21 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3500.7496 3500.7496 3500.7496 Red. masses -- 1.0935 1.0935 1.0935 Frc consts -- 7.8957 7.8957 7.8957 IR Inten -- 197.6617 197.6617 197.6617 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.07 0.04 0.00 0.03 0.07 0.08 0.00 0.00 2 1 0.13 0.12 0.14 -0.37 -0.37 -0.36 -0.30 -0.31 -0.31 3 1 0.38 0.37 -0.38 0.15 0.16 -0.14 -0.28 -0.29 0.29 4 1 -0.39 0.38 -0.39 -0.12 0.13 -0.11 -0.28 0.29 -0.29 5 1 -0.14 0.13 0.15 0.40 -0.40 -0.39 -0.26 0.27 0.27 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 18.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.11829 10.11829 10.11829 X -0.08235 0.05324 0.99518 Y 0.83572 -0.54032 0.09806 Z 0.54294 0.83977 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 8.56012 8.56012 8.56012 Rotational constants (GHZ): 178.36424 178.36424 178.36424 Zero-point vibrational energy 130473.9 (Joules/Mol) 31.18400 (Kcal/Mol) Vibrational temperatures: 2150.56 2150.56 2150.56 2483.16 2483.16 (Kelvin) 4856.38 5036.79 5036.79 5036.79 Zero-point correction= 0.049695 (Hartree/Particle) Thermal correction to Energy= 0.052546 Thermal correction to Enthalpy= 0.053490 Thermal correction to Gibbs Free Energy= 0.032385 Sum of electronic and zero-point Energies= -56.856169 Sum of electronic and thermal Energies= -56.853317 Sum of electronic and thermal Enthalpies= -56.852373 Sum of electronic and thermal Free Energies= -56.873479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.973 6.257 44.421 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.612 Rotational 0.889 2.981 9.764 Vibrational 31.196 0.296 0.045 Q Log10(Q) Ln(Q) Total Bot 0.127087D-14 -14.895900 -34.299078 Total V=0 0.916438D+08 7.962103 18.333420 Vib (Bot) 0.139049D-22 -22.856833 -52.629803 Vib (V=0) 0.100270D+01 0.001170 0.002695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301028D+07 6.478607 14.917543 Rotational 0.303617D+02 1.482326 3.413181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000449406 3 1 0.000000000 -0.000423704 -0.000149802 4 1 -0.000366938 0.000211852 -0.000149802 5 1 0.000366938 0.000211852 -0.000149802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449406 RMS 0.000232072 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000449406 RMS 0.000240218 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 0.43018 R2 0.00145 0.43018 R3 0.00145 0.00145 0.43018 R4 0.00145 0.00145 0.00145 0.43018 A1 0.00148 0.00148 -0.00093 -0.00203 0.02130 A2 0.00232 -0.00060 0.00258 -0.00431 -0.00929 A3 0.00454 -0.00364 -0.00403 0.00313 -0.01405 A4 -0.00060 0.00232 0.00258 -0.00431 -0.00929 A5 -0.00364 0.00454 -0.00403 0.00313 -0.01405 A6 -0.00410 -0.00410 0.00382 0.00437 0.02539 D1 -0.00287 -0.00287 -0.00203 0.00776 -0.01471 D2 0.00236 0.00236 -0.00608 0.00135 0.00887 D3 -0.00311 0.00547 -0.00304 0.00068 0.00444 D4 -0.00547 0.00311 0.00304 -0.00068 -0.00444 A2 A3 A4 A5 A6 A2 0.04032 A3 -0.02441 0.07876 A4 -0.00195 0.02621 0.04032 A5 0.02621 -0.03791 -0.02441 0.07876 A6 -0.03089 -0.02859 -0.03089 -0.02859 0.09357 D1 -0.01212 0.01611 -0.01212 0.01611 0.00674 D2 -0.01027 0.00780 -0.01027 0.00780 -0.00393 D3 -0.01552 -0.00083 0.00525 0.00863 -0.00196 D4 -0.00525 -0.00863 0.01552 0.00083 0.00196 D1 D2 D3 D4 D1 0.03286 D2 0.00172 0.02042 D3 0.00086 0.01021 0.02072 D4 -0.00086 -0.01021 0.01051 0.02072 ITU= 0 Eigenvalues --- 0.04215 0.04756 0.07258 0.14187 0.14217 Eigenvalues --- 0.42914 0.42915 0.42928 0.43453 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.95D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94033 0.00045 0.00000 0.00103 0.00103 1.94137 R2 1.94033 0.00045 0.00000 0.00103 0.00103 1.94137 R3 1.94033 0.00045 0.00000 0.00103 0.00103 1.94137 R4 1.94033 0.00045 0.00000 0.00103 0.00103 1.94137 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 0.000449 0.000450 YES RMS Force 0.000240 0.000300 YES Maximum Displacement 0.001034 0.001800 YES RMS Displacement 0.000553 0.001200 YES Predicted change in Energy=-9.295909D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0268 -DE/DX = 0.0004 ! ! R2 R(1,3) 1.0268 -DE/DX = 0.0004 ! ! R3 R(1,4) 1.0268 -DE/DX = 0.0004 ! ! R4 R(1,5) 1.0268 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-112|Freq|RB3LYP|6-31G(d,p)|H4N1(1+)|ZL6417| 08-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||NH4 optimisation||1,1|N,0.,0.,0.0000000009|H,-0.00000 00023,-0.0000000025,1.0267808656|H,-0.0000000021,-0.9680582821,-0.3422 602897|H,-0.8383630632,0.4840291448,-0.342260288|H,0.8383630676,0.4840 291399,-0.3422602843||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.90586 37|RMSD=8.102e-019|RMSF=2.321e-004|ZeroPoint=0.0496949|Thermal=0.05254 63|Dipole=0.,0.,0.|DipoleDeriv=-0.3148154,0.,0.,0.,-0.3148154,0.,0.,0. ,-0.3148154,0.2966582,0.,0.,0.,0.2966582,0.,0.,0.,0.3927951,0.2966582, 0.,0.,0.,0.3821132,0.0302129,0.,0.0302129,0.3073401,0.3607495,-0.03700 31,0.0261651,-0.0370031,0.318022,-0.0151064,0.0261651,-0.0151064,0.307 3401,0.3607495,0.0370031,-0.0261651,0.0370031,0.318022,-0.0151064,-0.0 261651,-0.0151064,0.3073401|Polar=7.4488065,0.,7.4488065,0.,0.,7.44880 65|PG=TD [O(N1),4C3(H1)]|NImag=0||0.71296308,0.,0.71296308,0.,0.,0.712 96308,-0.06278869,0.,0.,0.05553481,0.,-0.06278869,0.,0.,0.05553481,0., 0.,-0.40914493,0.,0.,0.43017766,-0.06278869,0.,0.,-0.00115567,0.,0.,0. 05553481,0.,-0.37066090,-0.10884926,0.,0.00599159,0.00094134,0.,0.3885 5068,0.,-0.10884926,-0.10127272,0.,-0.03771797,-0.00701091,0.,0.117738 89,0.09716180,-0.29369285,0.13331258,-0.09426623,0.00420478,-0.0030948 6,0.00081522,0.00420478,-0.00180022,0.00264612,0.30529671,0.13331258,- 0.13975675,0.05442463,-0.00309486,0.00063114,-0.00047067,0.02976498,-0 .01194069,0.01441417,-0.14420010,0.13878878,-0.09426623,0.05442463,-0. 10127272,-0.03266472,0.01885899,-0.00701091,0.01380610,-0.00491548,0.0 0556092,0.10196487,-0.05886945,0.09716180,-0.29369285,-0.13331258,0.09 426623,0.00420478,0.00309486,-0.00081522,0.00420478,0.00180022,-0.0026 4612,-0.02001342,-0.01578260,0.01115998,0.30529672,-0.13331258,-0.1397 5675,0.05442463,0.00309486,0.00063114,-0.00047067,-0.02976498,-0.01194 069,0.01441417,0.01578260,0.01227751,-0.00949869,0.14420010,0.13878878 ,0.09426623,0.05442463,-0.10127272,0.03266472,0.01885899,-0.00701091,- 0.01380610,-0.00491548,0.00556092,-0.01115998,-0.00949869,0.00556092,- 0.10196487,-0.05886944,0.09716180||0.,0.,0.,0.,0.,-0.00044941,0.,0.000 42370,0.00014980,0.00036694,-0.00021185,0.00014980,-0.00036694,-0.0002 1185,0.00014980|||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 10:39:11 2018.