Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1840. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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=\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_[nh4]+_1__2. 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; ------ NH_4^+ ------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 H -1.46997 -1.45773 0. H -1.46995 0.05548 0.87365 H -1.46995 0.05548 -0.87365 H -2.89663 -0.4489 0. N -1.82663 -0.44892 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.07 estimate D2E/DX2 ! ! R2 R(2,5) 1.07 estimate D2E/DX2 ! ! R3 R(3,5) 1.07 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! A1 A(1,5,2) 109.4712 estimate D2E/DX2 ! ! A2 A(1,5,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,5,4) 109.4712 estimate D2E/DX2 ! ! A4 A(2,5,3) 109.4713 estimate D2E/DX2 ! ! A5 A(2,5,4) 109.4712 estimate D2E/DX2 ! ! A6 A(3,5,4) 109.4712 estimate D2E/DX2 ! ! D1 D(1,5,3,2) -120.0 estimate D2E/DX2 ! ! D2 D(1,5,4,2) 120.0 estimate D2E/DX2 ! ! D3 D(1,5,4,3) -120.0 estimate D2E/DX2 ! ! D4 D(2,5,4,3) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.469971 -1.457726 0.000000 2 1 0 -1.469953 0.055482 0.873652 3 1 0 -1.469953 0.055482 -0.873652 4 1 0 -2.896625 -0.448903 0.000000 5 7 0 -1.826625 -0.448916 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.747302 0.000000 3 H 1.747302 1.747303 0.000000 4 H 1.747303 1.747303 1.747303 0.000000 5 N 1.070000 1.070000 1.070000 1.070000 0.000000 Stoichiometry H4N(1+) Framework group T[O(N),4C3(H)] Deg. of freedom 1 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.617765 0.617765 0.617765 2 1 0 -0.617765 -0.617765 0.617765 3 1 0 -0.617765 0.617765 -0.617765 4 1 0 0.617765 -0.617765 -0.617765 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463781 164.2463781 164.2463781 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 15.6647511762 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 35 RedAO= T EigKep= 3.25D-02 NBF= 11 8 8 8 NBsUse= 35 1.00D-06 EigRej= -1.00D+00 NBFU= 11 8 8 8 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=1086617. 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) = -56.9007060894 A.U. after 8 cycles NFock= 8 Conv=0.59D-09 -V/T= 2.0149 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.71993 -1.22239 -0.80455 -0.80455 -0.80455 Alpha virt. eigenvalues -- -0.22190 -0.14223 -0.14223 -0.14223 0.34723 Alpha virt. eigenvalues -- 0.34723 0.34723 0.52555 0.52555 0.52555 Alpha virt. eigenvalues -- 0.53488 0.97873 0.99909 0.99909 1.71698 Alpha virt. eigenvalues -- 1.71698 1.71698 1.78925 1.78925 1.78925 Alpha virt. eigenvalues -- 2.32639 2.32639 2.32639 2.59965 2.59965 Alpha virt. eigenvalues -- 2.70458 2.99022 2.99022 2.99022 3.72059 Molecular Orbital Coefficients: 1 2 3 4 5 (A)--O (A)--O (T)--O (T)--O (T)--O Eigenvalues -- -14.71993 -1.22239 -0.80455 -0.80455 -0.80455 1 1 H 1S 0.00031 0.11715 0.16380 0.16380 0.16380 2 2S -0.00045 0.00042 0.06900 0.06900 0.06900 3 3PX -0.00005 -0.01032 0.00177 -0.00869 -0.00869 4 3PY -0.00005 -0.01032 -0.00869 -0.00869 0.00177 5 3PZ -0.00005 -0.01032 -0.00869 0.00177 -0.00869 6 2 H 1S 0.00031 0.11715 -0.16380 0.16380 -0.16380 7 2S -0.00045 0.00042 -0.06900 0.06900 -0.06900 8 3PX 0.00005 0.01032 0.00177 0.00869 -0.00869 9 3PY 0.00005 0.01032 -0.00869 0.00869 0.00177 10 3PZ -0.00005 -0.01032 0.00869 0.00177 0.00869 11 3 H 1S 0.00031 0.11715 -0.16380 -0.16380 0.16380 12 2S -0.00045 0.00042 -0.06900 -0.06900 0.06900 13 3PX 0.00005 0.01032 0.00177 -0.00869 0.00869 14 3PY -0.00005 -0.01032 0.00869 0.00869 0.00177 15 3PZ 0.00005 0.01032 -0.00869 0.00177 0.00869 16 4 H 1S 0.00031 0.11715 0.16380 -0.16380 -0.16380 17 2S -0.00045 0.00042 0.06900 -0.06900 -0.06900 18 3PX -0.00005 -0.01032 0.00177 0.00869 0.00869 19 3PY 0.00005 0.01032 0.00869 -0.00869 0.00177 20 3PZ 0.00005 0.01032 0.00869 0.00177 -0.00869 21 5 N 1S 0.99267 -0.20767 0.00000 0.00000 0.00000 22 2S 0.03457 0.44550 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.51765 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.51765 25 2PZ 0.00000 0.00000 0.00000 0.51765 0.00000 26 3S 0.00443 0.45472 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.28509 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.28509 29 3PZ 0.00000 0.00000 0.00000 0.28509 0.00000 30 4XX -0.00837 -0.00788 0.00000 0.00000 0.00000 31 4YY -0.00837 -0.00788 0.00000 0.00000 0.00000 32 4ZZ -0.00837 -0.00788 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.01773 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.01773 35 4YZ 0.00000 0.00000 0.01773 0.00000 0.00000 6 7 8 9 10 (A)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- -0.22190 -0.14223 -0.14223 -0.14223 0.34723 1 1 H 1S -0.09305 -0.13116 -0.13116 -0.13116 -0.43605 2 2S -0.66157 -0.83175 -0.83175 -0.83175 0.09805 3 3PX -0.00719 0.00267 -0.00908 -0.00908 -0.00703 4 3PY -0.00719 -0.00908 0.00267 -0.00908 -0.00703 5 3PZ -0.00719 -0.00908 -0.00908 0.00267 0.04837 6 2 H 1S -0.09305 0.13116 0.13116 -0.13116 -0.43605 7 2S -0.66157 0.83175 0.83175 -0.83175 0.09805 8 3PX 0.00719 0.00267 -0.00908 0.00908 0.00703 9 3PY 0.00719 -0.00908 0.00267 0.00908 0.00703 10 3PZ -0.00719 0.00908 0.00908 0.00267 0.04837 11 3 H 1S -0.09305 0.13116 -0.13116 0.13116 0.43605 12 2S -0.66157 0.83175 -0.83175 0.83175 -0.09805 13 3PX 0.00719 0.00267 0.00908 -0.00908 -0.00703 14 3PY -0.00719 0.00908 0.00267 0.00908 0.00703 15 3PZ 0.00719 -0.00908 0.00908 0.00267 0.04837 16 4 H 1S -0.09305 -0.13116 0.13116 0.13116 0.43605 17 2S -0.66157 -0.83175 0.83175 0.83175 -0.09805 18 3PX -0.00719 0.00267 0.00908 0.00908 0.00703 19 3PY 0.00719 0.00908 0.00267 -0.00908 -0.00703 20 3PZ 0.00719 0.00908 -0.00908 0.00267 0.04837 21 5 N 1S -0.14162 0.00000 0.00000 0.00000 0.00000 22 2S 0.28507 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.43975 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.43975 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.43975 -0.45260 26 3S 1.62722 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.86120 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.86120 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.86120 1.09189 30 4XX -0.02928 0.00000 0.00000 0.00000 0.00000 31 4YY -0.02928 0.00000 0.00000 0.00000 0.00000 32 4ZZ -0.02928 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 -0.03733 -0.16902 34 4XZ 0.00000 0.00000 -0.03733 0.00000 0.00000 35 4YZ 0.00000 -0.03733 0.00000 0.00000 0.00000 11 12 13 14 15 (T)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- 0.34723 0.34723 0.52555 0.52555 0.52555 1 1 H 1S -0.43605 -0.43605 0.32291 0.32291 0.32291 2 2S 0.09805 0.09805 -1.00571 -1.00571 -1.00571 3 3PX 0.04837 -0.00703 0.05285 0.05285 0.02833 4 3PY -0.00703 0.04837 0.05285 0.02833 0.05285 5 3PZ -0.00703 -0.00703 0.02833 0.05285 0.05285 6 2 H 1S 0.43605 0.43605 0.32291 -0.32291 -0.32291 7 2S -0.09805 -0.09805 -1.00571 1.00571 1.00571 8 3PX 0.04837 -0.00703 -0.05285 0.05285 0.02833 9 3PY -0.00703 0.04837 -0.05285 0.02833 0.05285 10 3PZ 0.00703 0.00703 0.02833 -0.05285 -0.05285 11 3 H 1S 0.43605 -0.43605 -0.32291 0.32291 -0.32291 12 2S -0.09805 0.09805 1.00571 -1.00571 1.00571 13 3PX 0.04837 0.00703 0.05285 -0.05285 0.02833 14 3PY 0.00703 0.04837 -0.05285 0.02833 -0.05285 15 3PZ -0.00703 0.00703 0.02833 -0.05285 0.05285 16 4 H 1S -0.43605 0.43605 -0.32291 -0.32291 0.32291 17 2S 0.09805 -0.09805 1.00571 1.00571 -1.00571 18 3PX 0.04837 0.00703 -0.05285 -0.05285 0.02833 19 3PY 0.00703 0.04837 0.05285 0.02833 -0.05285 20 3PZ 0.00703 -0.00703 0.02833 0.05285 -0.05285 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX -0.45260 0.00000 0.00000 0.00000 -0.82988 24 2PY 0.00000 -0.45260 0.00000 -0.82988 0.00000 25 2PZ 0.00000 0.00000 -0.82988 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 1.09189 0.00000 0.00000 0.00000 1.52278 28 3PY 0.00000 1.09189 0.00000 1.52278 0.00000 29 3PZ 0.00000 0.00000 1.52278 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.19313 0.00000 0.00000 34 4XZ 0.00000 -0.16902 0.00000 0.19313 0.00000 35 4YZ -0.16902 0.00000 0.00000 0.00000 0.19313 16 17 18 19 20 (A)--V (A)--V (E)--V (E)--V (T)--V Eigenvalues -- 0.53488 0.97873 0.99909 0.99909 1.71698 1 1 H 1S 0.54866 -0.45858 0.00000 0.00000 0.00000 2 2S -0.61773 -0.60286 0.00000 0.00000 0.00000 3 3PX 0.04225 -0.00356 -0.14768 -0.12527 0.35667 4 3PY 0.04225 -0.00356 -0.03465 0.19053 0.00000 5 3PZ 0.04225 -0.00356 0.18233 -0.06526 -0.35667 6 2 H 1S 0.54866 -0.45858 0.00000 0.00000 0.00000 7 2S -0.61773 -0.60286 0.00000 0.00000 0.00000 8 3PX -0.04225 0.00356 0.14768 0.12527 0.35667 9 3PY -0.04225 0.00356 0.03465 -0.19053 0.00000 10 3PZ 0.04225 -0.00356 0.18233 -0.06526 0.35667 11 3 H 1S 0.54866 -0.45858 0.00000 0.00000 0.00000 12 2S -0.61773 -0.60286 0.00000 0.00000 0.00000 13 3PX -0.04225 0.00356 0.14768 0.12527 -0.35667 14 3PY 0.04225 -0.00356 -0.03465 0.19053 0.00000 15 3PZ -0.04225 0.00356 -0.18233 0.06526 0.35667 16 4 H 1S 0.54866 -0.45858 0.00000 0.00000 0.00000 17 2S -0.61773 -0.60286 0.00000 0.00000 0.00000 18 3PX 0.04225 -0.00356 -0.14768 -0.12527 -0.35667 19 3PY -0.04225 0.00356 0.03465 -0.19053 0.00000 20 3PZ -0.04225 0.00356 -0.18233 0.06526 -0.35667 21 5 N 1S 0.05795 -0.11361 0.00000 0.00000 0.00000 22 2S -0.82113 -1.65274 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 3S 1.59823 4.41126 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4XX -0.04617 -0.27901 -0.51356 -0.43565 0.00000 31 4YY -0.04617 -0.27901 -0.12050 0.66258 0.00000 32 4ZZ -0.04617 -0.27901 0.63406 -0.22693 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 (T)--V (T)--V (T)--V (T)--V (T)--V Eigenvalues -- 1.71698 1.71698 1.78925 1.78925 1.78925 1 1 H 1S 0.00000 0.00000 -0.40336 -0.40336 -0.40336 2 2S 0.00000 0.00000 0.05877 0.05877 0.05877 3 3PX 0.35667 0.00000 -0.05727 -0.05727 -0.25514 4 3PY -0.35667 0.35667 -0.05727 -0.25514 -0.05727 5 3PZ 0.00000 -0.35667 -0.25514 -0.05727 -0.05727 6 2 H 1S 0.00000 0.00000 -0.40336 0.40336 0.40336 7 2S 0.00000 0.00000 0.05877 -0.05877 -0.05877 8 3PX -0.35667 0.00000 0.05727 -0.05727 -0.25514 9 3PY 0.35667 0.35667 0.05727 -0.25514 -0.05727 10 3PZ 0.00000 0.35667 -0.25514 0.05727 0.05727 11 3 H 1S 0.00000 0.00000 0.40336 -0.40336 0.40336 12 2S 0.00000 0.00000 -0.05877 0.05877 -0.05877 13 3PX 0.35667 0.00000 -0.05727 0.05727 -0.25514 14 3PY 0.35667 -0.35667 0.05727 -0.25514 0.05727 15 3PZ 0.00000 -0.35667 -0.25514 0.05727 -0.05727 16 4 H 1S 0.00000 0.00000 0.40336 0.40336 -0.40336 17 2S 0.00000 0.00000 -0.05877 -0.05877 0.05877 18 3PX -0.35667 0.00000 0.05727 0.05727 -0.25514 19 3PY -0.35667 -0.35667 -0.05727 -0.25514 0.05727 20 3PZ 0.00000 0.35667 -0.25514 -0.05727 0.05727 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 -0.23074 24 2PY 0.00000 0.00000 0.00000 -0.23074 0.00000 25 2PZ 0.00000 0.00000 -0.23074 0.00000 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.68165 28 3PY 0.00000 0.00000 0.00000 0.68165 0.00000 29 3PZ 0.00000 0.00000 0.68165 0.00000 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.72440 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.72440 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.72440 26 27 28 29 30 (T)--V (T)--V (T)--V (E)--V (E)--V Eigenvalues -- 2.32639 2.32639 2.32639 2.59965 2.59965 1 1 H 1S -0.01174 -0.01174 -0.01174 0.00000 0.00000 2 2S -0.26334 -0.26334 -0.26334 0.00000 0.00000 3 3PX 0.26542 0.26542 -0.41462 0.08692 -0.41616 4 3PY -0.41462 0.26542 0.26542 0.31694 0.28335 5 3PZ 0.26542 -0.41462 0.26542 -0.40386 0.13280 6 2 H 1S 0.01174 -0.01174 0.01174 0.00000 0.00000 7 2S 0.26334 -0.26334 0.26334 0.00000 0.00000 8 3PX 0.26542 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0.00144 24 2PY 0.02857 0.00801 0.00144 -0.00007 0.00144 25 2PZ 0.02857 0.00801 0.00144 0.00144 -0.00007 26 3S 0.04055 0.00025 0.00113 0.00113 0.00113 27 3PX 0.02943 0.01239 0.00012 0.00054 0.00054 28 3PY 0.02943 0.01239 0.00054 0.00012 0.00054 29 3PZ 0.02943 0.01239 0.00054 0.00054 0.00012 30 4XX -0.00044 0.00000 0.00000 -0.00003 -0.00003 31 4YY -0.00044 0.00000 -0.00003 0.00000 -0.00003 32 4ZZ -0.00044 0.00000 -0.00003 -0.00003 0.00000 33 4XY 0.00116 0.00011 0.00001 0.00001 -0.00001 34 4XZ 0.00116 0.00011 0.00001 -0.00001 0.00001 35 4YZ 0.00116 0.00011 -0.00001 0.00001 0.00001 11 12 13 14 15 11 3 H 1S 0.18842 12 2S 0.04470 0.02857 13 3PX 0.00000 0.00000 0.00052 14 3PY 0.00000 0.00000 0.00000 0.00052 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 16 4 H 1S -0.00055 -0.00354 0.00005 0.00005 0.00000 17 2S -0.00354 -0.00395 0.00002 0.00002 0.00000 18 3PX 0.00005 0.00002 0.00000 0.00001 0.00000 19 3PY 0.00005 0.00002 0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S -0.00130 -0.00008 -0.00009 -0.00009 -0.00009 22 2S 0.02346 0.00014 0.00152 0.00152 0.00152 23 2PX 0.02857 0.00801 -0.00007 0.00144 0.00144 24 2PY 0.02857 0.00801 0.00144 -0.00007 0.00144 25 2PZ 0.02857 0.00801 0.00144 0.00144 -0.00007 26 3S 0.04055 0.00025 0.00113 0.00113 0.00113 27 3PX 0.02943 0.01239 0.00012 0.00054 0.00054 28 3PY 0.02943 0.01239 0.00054 0.00012 0.00054 29 3PZ 0.02943 0.01239 0.00054 0.00054 0.00012 30 4XX -0.00044 0.00000 0.00000 -0.00003 -0.00003 31 4YY -0.00044 0.00000 -0.00003 0.00000 -0.00003 32 4ZZ -0.00044 0.00000 -0.00003 -0.00003 0.00000 33 4XY 0.00116 0.00011 0.00001 0.00001 -0.00001 34 4XZ 0.00116 0.00011 0.00001 -0.00001 0.00001 35 4YZ 0.00116 0.00011 -0.00001 0.00001 0.00001 16 17 18 19 20 16 4 H 1S 0.18842 17 2S 0.04470 0.02857 18 3PX 0.00000 0.00000 0.00052 19 3PY 0.00000 0.00000 0.00000 0.00052 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00052 21 5 N 1S -0.00130 -0.00008 -0.00009 -0.00009 -0.00009 22 2S 0.02346 0.00014 0.00152 0.00152 0.00152 23 2PX 0.02857 0.00801 -0.00007 0.00144 0.00144 24 2PY 0.02857 0.00801 0.00144 -0.00007 0.00144 25 2PZ 0.02857 0.00801 0.00144 0.00144 -0.00007 26 3S 0.04055 0.00025 0.00113 0.00113 0.00113 27 3PX 0.02943 0.01239 0.00012 0.00054 0.00054 28 3PY 0.02943 0.01239 0.00054 0.00012 0.00054 29 3PZ 0.02943 0.01239 0.00054 0.00054 0.00012 30 4XX -0.00044 0.00000 0.00000 -0.00003 -0.00003 31 4YY -0.00044 0.00000 -0.00003 0.00000 -0.00003 32 4ZZ -0.00044 0.00000 -0.00003 -0.00003 0.00000 33 4XY 0.00116 0.00011 0.00001 0.00001 -0.00001 34 4XZ 0.00116 0.00011 0.00001 -0.00001 0.00001 35 4YZ 0.00116 0.00011 -0.00001 0.00001 0.00001 21 22 23 24 25 21 5 N 1S 2.05704 22 2S -0.02587 0.39933 23 2PX 0.00000 0.00000 0.53591 24 2PY 0.00000 0.00000 0.00000 0.53591 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.53591 26 3S -0.03095 0.31444 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.15327 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.15327 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15327 30 4XX -0.00067 -0.00483 0.00000 0.00000 0.00000 31 4YY -0.00067 -0.00483 0.00000 0.00000 0.00000 32 4ZZ -0.00067 -0.00483 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.41358 27 3PX 0.00000 0.16255 28 3PY 0.00000 0.00000 0.16255 29 3PZ 0.00000 0.00000 0.00000 0.16255 30 4XX -0.00485 0.00000 0.00000 0.00000 0.00026 31 4YY -0.00485 0.00000 0.00000 0.00000 0.00009 32 4ZZ -0.00485 0.00000 0.00000 0.00000 0.00009 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00026 32 4ZZ 0.00009 0.00026 33 4XY 0.00000 0.00000 0.00063 34 4XZ 0.00000 0.00000 0.00000 0.00063 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00063 Gross orbital populations: 1 1 1 H 1S 0.46002 2 2S 0.11276 3 3PX 0.00720 4 3PY 0.00720 5 3PZ 0.00720 6 2 H 1S 0.46002 7 2S 0.11276 8 3PX 0.00720 9 3PY 0.00720 10 3PZ 0.00720 11 3 H 1S 0.46002 12 2S 0.11276 13 3PX 0.00720 14 3PY 0.00720 15 3PZ 0.00720 16 4 H 1S 0.46002 17 2S 0.11276 18 3PX 0.00720 19 3PY 0.00720 20 3PZ 0.00720 21 5 N 1S 1.99158 22 2S 0.78596 23 2PX 0.84681 24 2PY 0.84681 25 2PZ 0.84681 26 3S 0.85936 27 3PX 0.48788 28 3PY 0.48788 29 3PZ 0.48788 30 4XX -0.01196 31 4YY -0.01196 32 4ZZ -0.01196 33 4XY 0.00579 34 4XZ 0.00579 35 4YZ 0.00579 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.307961 -0.011296 -0.011296 -0.011296 0.320305 2 H -0.011296 0.307961 -0.011296 -0.011296 0.320305 3 H -0.011296 -0.011296 0.307961 -0.011296 0.320305 4 H -0.011296 -0.011296 -0.011296 0.307961 0.320305 5 N 0.320305 0.320305 0.320305 0.320305 6.341261 Mulliken charges: 1 1 H 0.405621 2 H 0.405621 3 H 0.405621 4 H 0.405621 5 N -0.622482 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N 1.000000 Electronic spatial extent (au): = 25.8534 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= -4.2590 YY= -4.2590 ZZ= -4.2590 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 2.1008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9033 YYYY= -7.9033 ZZZZ= -7.9033 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6225 XXZZ= -1.6225 YYZZ= -1.6225 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.566475117616D+01 E-N=-1.598012401911D+02 KE= 5.606672569983D+01 Symmetry A KE= 4.768511890570D+01 Symmetry B1 KE= 2.793868931379D+00 Symmetry B2 KE= 2.793868931379D+00 Symmetry B3 KE= 2.793868931379D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -14.719933 21.958743 2 (A)--O -1.222386 1.883816 3 (T)--O -0.804554 1.396934 4 (T)--O -0.804554 1.396934 5 (T)--O -0.804554 1.396934 6 (A)--V -0.221905 1.157224 7 (T)--V -0.142230 1.167635 8 (T)--V -0.142230 1.167635 9 (T)--V -0.142230 1.167635 10 (T)--V 0.347227 1.719450 11 (T)--V 0.347227 1.719450 12 (T)--V 0.347227 1.719450 13 (T)--V 0.525553 2.656540 14 (T)--V 0.525553 2.656540 15 (T)--V 0.525553 2.656540 16 (A)--V 0.534876 2.513773 17 (A)--V 0.978729 2.166042 18 (E)--V 0.999086 2.355781 19 (E)--V 0.999086 2.355781 20 (T)--V 1.716975 2.850132 21 (T)--V 1.716975 2.850132 22 (T)--V 1.716975 2.850132 23 (T)--V 1.789254 3.310650 24 (T)--V 1.789254 3.310650 25 (T)--V 1.789254 3.310650 26 (T)--V 2.326389 3.517252 27 (T)--V 2.326389 3.517252 28 (T)--V 2.326389 3.517252 29 (E)--V 2.599655 3.946779 30 (E)--V 2.599655 3.946779 31 (A)--V 2.704579 5.355015 32 (T)--V 2.990223 5.017144 33 (T)--V 2.990223 5.017144 34 (T)--V 2.990223 5.017144 35 (A)--V 3.720595 9.025626 Total kinetic energy from orbitals= 5.606672569983D+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: NH_4^+ Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.48439 -0.16289 2 H 1 S Ryd( 2S) 0.00007 0.30810 3 H 1 px Ryd( 2p) 0.00031 2.19176 4 H 1 py Ryd( 2p) 0.00031 2.19176 5 H 1 pz Ryd( 2p) 0.00031 2.19176 6 H 2 S Val( 1S) 0.48439 -0.16289 7 H 2 S Ryd( 2S) 0.00007 0.30810 8 H 2 px Ryd( 2p) 0.00031 2.19176 9 H 2 py Ryd( 2p) 0.00031 2.19176 10 H 2 pz Ryd( 2p) 0.00031 2.19176 11 H 3 S Val( 1S) 0.48439 -0.16289 12 H 3 S Ryd( 2S) 0.00007 0.30810 13 H 3 px Ryd( 2p) 0.00031 2.19176 14 H 3 py Ryd( 2p) 0.00031 2.19176 15 H 3 pz Ryd( 2p) 0.00031 2.19176 16 H 4 S Val( 1S) 0.48439 -0.16289 17 H 4 S Ryd( 2S) 0.00007 0.30810 18 H 4 px Ryd( 2p) 0.00031 2.19176 19 H 4 py Ryd( 2p) 0.00031 2.19176 20 H 4 pz Ryd( 2p) 0.00031 2.19176 21 N 5 S Cor( 1S) 1.99978 -14.59079 22 N 5 S Val( 2S) 1.49786 -0.99596 23 N 5 S Ryd( 3S) 0.00000 1.06790 24 N 5 S Ryd( 4S) 0.00000 3.42252 25 N 5 px Val( 2p) 1.51964 -0.58662 26 N 5 px Ryd( 3p) 0.00000 0.43193 27 N 5 py Val( 2p) 1.51964 -0.58662 28 N 5 py Ryd( 3p) 0.00000 0.43193 29 N 5 pz Val( 2p) 1.51964 -0.58662 30 N 5 pz Ryd( 3p) 0.00000 0.43193 31 N 5 dxy Ryd( 3d) 0.00063 2.20094 32 N 5 dxz Ryd( 3d) 0.00063 2.20094 33 N 5 dyz Ryd( 3d) 0.00063 2.20094 34 N 5 dx2y2 Ryd( 3d) 0.00000 1.64711 35 N 5 dz2 Ryd( 3d) 0.00000 1.64711 WARNING: Population inversion found on atom N 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.51462 0.00000 0.48439 0.00099 0.48538 H 2 0.51462 0.00000 0.48439 0.00099 0.48538 H 3 0.51462 0.00000 0.48439 0.00099 0.48538 H 4 0.51462 0.00000 0.48439 0.00099 0.48538 N 5 -1.05847 1.99978 6.05679 0.00190 8.05847 ======================================================================= * Total * 1.00000 1.99978 7.99435 0.00586 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9892% of 2) Valence 7.99435 ( 99.9294% of 8) Natural Minimal Basis 9.99414 ( 99.9414% of 10) Natural Rydberg Basis 0.00586 ( 0.0586% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.48) H 2 1S( 0.48) H 3 1S( 0.48) H 4 1S( 0.48) N 5 [core]2S( 1.50)2p( 4.56) 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 9.99849 0.00151 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99871 ( 99.984% of 8) ================== ============================ Total Lewis 9.99849 ( 99.985% of 10) ----------------------------------------------------- Valence non-Lewis 0.00026 ( 0.003% of 10) Rydberg non-Lewis 0.00125 ( 0.012% of 10) ================== ============================ Total non-Lewis 0.00151 ( 0.015% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99968) BD ( 1) H 1 - N 5 ( 24.25%) 0.4925* H 1 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0001 -0.0216 -0.0216 -0.0216 ( 75.75%) 0.8703* N 5 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 0.0102 0.0102 0.0102 0.0000 0.0000 2. (1.99968) BD ( 1) H 2 - N 5 ( 24.25%) 0.4925* H 2 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0001 0.0216 0.0216 -0.0216 ( 75.75%) 0.8703* N 5 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 0.0102 -0.0102 -0.0102 0.0000 0.0000 3. (1.99968) BD ( 1) H 3 - N 5 ( 24.25%) 0.4925* H 3 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0001 0.0216 -0.0216 0.0216 ( 75.75%) 0.8703* N 5 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 -0.0102 0.0102 -0.0102 0.0000 0.0000 4. (1.99968) BD ( 1) H 4 - N 5 ( 24.25%) 0.4925* H 4 s( 99.86%)p 0.00( 0.14%) 0.9993 -0.0001 -0.0216 0.0216 0.0216 ( 75.75%) 0.8703* N 5 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 -0.0102 -0.0102 0.0102 0.0000 0.0000 5. (1.99978) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00012) RY*( 1) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 7. (0.00012) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 8. (0.00007) RY*( 3) H 1 s( 99.17%)p 0.01( 0.83%) 9. (0.00000) RY*( 4) H 1 s( 0.97%)p99.99( 99.03%) 10. (0.00012) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 11. (0.00012) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 12. (0.00007) RY*( 3) H 2 s( 99.17%)p 0.01( 0.83%) 13. (0.00000) RY*( 4) H 2 s( 0.97%)p99.99( 99.03%) 14. (0.00012) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 15. (0.00012) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 16. (0.00007) RY*( 3) H 3 s( 99.17%)p 0.01( 0.83%) 17. (0.00000) RY*( 4) H 3 s( 0.97%)p99.99( 99.03%) 18. (0.00012) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 19. (0.00012) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 20. (0.00007) RY*( 3) H 4 s( 99.17%)p 0.01( 0.83%) 21. (0.00000) RY*( 4) H 4 s( 0.97%)p99.99( 99.03%) 22. (0.00000) RY*( 1) N 5 s(100.00%) 23. (0.00000) RY*( 2) N 5 s(100.00%) 24. (0.00000) RY*( 3) N 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) N 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) N 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 6) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 28. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 29. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 30. (0.00000) RY*( 9) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00006) BD*( 1) H 1 - N 5 ( 75.75%) 0.8703* H 1 s( 99.86%)p 0.00( 0.14%) ( 24.25%) -0.4925* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 33. (0.00006) BD*( 1) H 2 - N 5 ( 75.75%) 0.8703* H 2 s( 99.86%)p 0.00( 0.14%) ( 24.25%) -0.4925* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 34. (0.00006) BD*( 1) H 3 - N 5 ( 75.75%) 0.8703* H 3 s( 99.86%)p 0.00( 0.14%) ( 24.25%) -0.4925* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 35. (0.00006) BD*( 1) H 4 - N 5 ( 75.75%) 0.8703* H 4 s( 99.86%)p 0.00( 0.14%) ( 24.25%) -0.4925* N 5 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 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) H 1 - N 5 1.99968 -0.94052 2. BD ( 1) H 2 - N 5 1.99968 -0.94052 3. BD ( 1) H 3 - N 5 1.99968 -0.94052 4. BD ( 1) H 4 - N 5 1.99968 -0.94052 5. CR ( 1) N 5 1.99978 -14.59073 6. RY*( 1) H 1 0.00012 1.97075 7. RY*( 2) H 1 0.00012 1.97075 8. RY*( 3) H 1 0.00007 0.34239 9. RY*( 4) H 1 0.00000 2.59008 10. RY*( 1) H 2 0.00012 1.97075 11. RY*( 2) H 2 0.00012 1.97075 12. RY*( 3) H 2 0.00007 0.34239 13. RY*( 4) H 2 0.00000 2.59008 14. RY*( 1) H 3 0.00012 1.97075 15. RY*( 2) H 3 0.00012 1.97075 16. RY*( 3) H 3 0.00007 0.34239 17. RY*( 4) H 3 0.00000 2.59008 18. RY*( 1) H 4 0.00012 1.97075 19. RY*( 2) H 4 0.00012 1.97075 20. RY*( 3) H 4 0.00007 0.34239 21. RY*( 4) H 4 0.00000 2.59008 22. RY*( 1) N 5 0.00000 1.06790 23. RY*( 2) N 5 0.00000 3.42252 24. RY*( 3) N 5 0.00000 0.43193 25. RY*( 4) N 5 0.00000 0.43193 26. RY*( 5) N 5 0.00000 0.43193 27. RY*( 6) N 5 0.00000 2.19682 28. RY*( 7) N 5 0.00000 2.19682 29. RY*( 8) N 5 0.00000 2.19682 30. RY*( 9) N 5 0.00000 1.64711 31. RY*( 10) N 5 0.00000 1.64711 32. BD*( 1) H 1 - N 5 0.00006 0.10115 33. BD*( 1) H 2 - N 5 0.00006 0.10115 34. BD*( 1) H 3 - N 5 0.00006 0.10115 35. BD*( 1) H 4 - N 5 0.00006 0.10115 ------------------------------- Total Lewis 9.99849 ( 99.9849%) Valence non-Lewis 0.00026 ( 0.0026%) Rydberg non-Lewis 0.00125 ( 0.0125%) ------------------------------- 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 1 -0.010201856 0.028856317 0.000000027 2 1 -0.010202401 -0.014427958 -0.024990196 3 1 -0.010202358 -0.014427988 0.024990196 4 1 0.030606615 -0.000000371 -0.000000027 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.030606615 RMS 0.015805188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030606615 RMS 0.016359924 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-9.80629483D-03 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04281499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.36D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03061 0.00000 -0.08010 -0.08010 1.94191 R2 2.02201 -0.03061 0.00000 -0.08010 -0.08010 1.94191 R3 2.02201 -0.03061 0.00000 -0.08010 -0.08010 1.94191 R4 2.02201 -0.03061 0.00000 -0.08010 -0.08010 1.94191 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 0.030607 0.000450 NO RMS Force 0.016360 0.000300 NO Maximum Displacement 0.080100 0.001800 NO RMS Displacement 0.042815 0.001200 NO Predicted change in Energy=-5.028983D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.484099 -1.417764 -0.000001 2 1 0 -1.484081 0.035500 0.839043 3 1 0 -1.484083 0.035501 -0.839043 4 1 0 -2.854238 -0.448904 0.000001 5 7 0 -1.826625 -0.448916 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.678085 0.000000 3 H 1.678085 1.678085 0.000000 4 H 1.678085 1.678085 1.678085 0.000000 5 N 1.027613 1.027613 1.027613 1.027613 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(N1),4C3(H1)] New FWG=TD [O(N1),4C3(H1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.593293 0.593293 0.593293 2 1 0 -0.593293 -0.593293 0.593293 3 1 0 -0.593293 0.593293 -0.593293 4 1 0 0.593293 -0.593293 -0.593293 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 178.0754455 178.0754455 178.0754455 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 16.3108885306 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= 2.96D-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: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_[nh4]+_1__2.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) = -56.9058643585 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 1 -0.000077401 0.000218932 0.000000000 2 1 -0.000077405 -0.000109465 -0.000189600 3 1 -0.000077405 -0.000109465 0.000189600 4 1 0.000232212 -0.000000003 0.000000000 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232212 RMS 0.000119914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232212 RMS 0.000124122 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= -5.16D-03 DEPred=-5.03D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 5.0454D-01 4.8060D-01 Trust test= 1.03D+00 RLast= 1.60D-01 DXMaxT set to 4.81D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37403 R2 0.00173 0.37403 R3 0.00173 0.00173 0.37403 R4 0.00173 0.00173 0.00173 0.37403 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37921 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 0.00672. Iteration 1 RMS(Cart)= 0.00028754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.66D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94191 -0.00023 -0.00054 0.00000 -0.00054 1.94137 R2 1.94191 -0.00023 -0.00054 0.00000 -0.00054 1.94137 R3 1.94191 -0.00023 -0.00054 0.00000 -0.00054 1.94137 R4 1.94191 -0.00023 -0.00054 0.00000 -0.00054 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 0.000232 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-2.801945D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0276 -DE/DX = -0.0002 ! ! R2 R(2,5) 1.0276 -DE/DX = -0.0002 ! ! R3 R(3,5) 1.0276 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0276 -DE/DX = -0.0002 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.484099 -1.417764 -0.000001 2 1 0 -1.484081 0.035500 0.839043 3 1 0 -1.484083 0.035501 -0.839043 4 1 0 -2.854238 -0.448904 0.000001 5 7 0 -1.826625 -0.448916 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.678085 0.000000 3 H 1.678085 1.678085 0.000000 4 H 1.678085 1.678085 1.678085 0.000000 5 N 1.027613 1.027613 1.027613 1.027613 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.593293 0.593293 0.593293 2 1 0 -0.593293 -0.593293 0.593293 3 1 0 -0.593293 0.593293 -0.593293 4 1 0 0.593293 -0.593293 -0.593293 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 178.0754455 178.0754455 178.0754455 ********************************************************************** 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 -- -14.71525 -1.24808 -0.82471 -0.82471 -0.82471 Alpha virt. eigenvalues -- -0.21003 -0.12843 -0.12843 -0.12843 0.33259 Alpha virt. eigenvalues -- 0.33259 0.33259 0.54060 0.54060 0.54060 Alpha virt. eigenvalues -- 0.57723 0.98687 0.98687 0.99710 1.73212 Alpha virt. eigenvalues -- 1.73212 1.73212 1.85188 1.85188 1.85188 Alpha virt. eigenvalues -- 2.37917 2.37917 2.37917 2.69455 2.69455 Alpha virt. eigenvalues -- 2.81573 3.03351 3.03351 3.03351 3.76493 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71525 -1.24808 -0.82471 -0.82471 -0.82471 1 1 H 1S 0.00032 0.12402 0.16613 0.16613 0.16613 2 2S -0.00050 -0.00165 0.06286 0.06286 0.06286 3 3PX -0.00002 -0.01101 -0.00873 0.00263 -0.00873 4 3PY -0.00002 -0.01101 0.00263 -0.00873 -0.00873 5 3PZ -0.00002 -0.01101 -0.00873 -0.00873 0.00263 6 2 H 1S 0.00032 0.12402 -0.16613 -0.16613 0.16613 7 2S -0.00050 -0.00165 -0.06286 -0.06286 0.06286 8 3PX 0.00002 0.01101 -0.00873 0.00263 0.00873 9 3PY 0.00002 0.01101 0.00263 -0.00873 0.00873 10 3PZ -0.00002 -0.01101 0.00873 0.00873 0.00263 11 3 H 1S 0.00032 0.12402 0.16613 -0.16613 -0.16613 12 2S -0.00050 -0.00165 0.06286 -0.06286 -0.06286 13 3PX 0.00002 0.01101 0.00873 0.00263 -0.00873 14 3PY -0.00002 -0.01101 0.00263 0.00873 0.00873 15 3PZ 0.00002 0.01101 0.00873 -0.00873 0.00263 16 4 H 1S 0.00032 0.12402 -0.16613 0.16613 -0.16613 17 2S -0.00050 -0.00165 -0.06286 0.06286 -0.06286 18 3PX -0.00002 -0.01101 0.00873 0.00263 0.00873 19 3PY 0.00002 0.01101 0.00263 0.00873 -0.00873 20 3PZ 0.00002 0.01101 -0.00873 0.00873 0.00263 21 5 N 1S 0.99259 -0.20854 0.00000 0.00000 0.00000 22 2S 0.03483 0.44231 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.52256 0.00000 24 2PY 0.00000 0.00000 0.52256 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.52256 26 3S 0.00470 0.44133 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.27786 0.00000 28 3PY 0.00000 0.00000 0.27786 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.27786 30 4XX -0.00847 -0.00917 0.00000 0.00000 0.00000 31 4YY -0.00847 -0.00917 0.00000 0.00000 0.00000 32 4ZZ -0.00847 -0.00917 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.01825 34 4XZ 0.00000 0.00000 0.01825 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.01825 0.00000 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.21003 -0.12843 -0.12843 -0.12843 0.33259 1 1 H 1S -0.07791 -0.12296 -0.12296 -0.12296 -0.43139 2 2S -0.69359 -0.89962 -0.89962 -0.89962 0.04995 3 3PX -0.00765 -0.00917 -0.00917 0.00228 0.04135 4 3PY -0.00765 0.00228 -0.00917 -0.00917 -0.00913 5 3PZ -0.00765 -0.00917 0.00228 -0.00917 -0.00913 6 2 H 1S -0.07791 0.12296 -0.12296 0.12296 0.43139 7 2S -0.69359 0.89962 -0.89962 0.89962 -0.04995 8 3PX 0.00765 -0.00917 0.00917 0.00228 0.04135 9 3PY 0.00765 0.00228 0.00917 -0.00917 -0.00913 10 3PZ -0.00765 0.00917 0.00228 0.00917 0.00913 11 3 H 1S -0.07791 -0.12296 0.12296 0.12296 0.43139 12 2S -0.69359 -0.89962 0.89962 0.89962 -0.04995 13 3PX 0.00765 0.00917 -0.00917 0.00228 0.04135 14 3PY -0.00765 0.00228 0.00917 0.00917 0.00913 15 3PZ 0.00765 0.00917 0.00228 -0.00917 -0.00913 16 4 H 1S -0.07791 0.12296 0.12296 -0.12296 -0.43139 17 2S -0.69359 0.89962 0.89962 -0.89962 0.04995 18 3PX -0.00765 0.00917 0.00917 0.00228 0.04135 19 3PY 0.00765 0.00228 -0.00917 0.00917 0.00913 20 3PZ 0.00765 -0.00917 0.00228 0.00917 0.00913 21 5 N 1S -0.14012 0.00000 0.00000 0.00000 0.00000 22 2S 0.27466 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.42950 -0.44110 24 2PY 0.00000 0.42950 0.00000 0.00000 0.00000 25 2PZ 0.00000 0.00000 0.42950 0.00000 0.00000 26 3S 1.74797 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.90660 1.15765 28 3PY 0.00000 0.90660 0.00000 0.00000 0.00000 29 3PZ 0.00000 0.00000 0.90660 0.00000 0.00000 30 4XX -0.03133 0.00000 0.00000 0.00000 0.00000 31 4YY -0.03133 0.00000 0.00000 0.00000 0.00000 32 4ZZ -0.03133 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 -0.03814 0.00000 0.00000 34 4XZ 0.00000 -0.03814 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 -0.03814 -0.16339 11 12 13 14 15 (T2)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- 0.33259 0.33259 0.54060 0.54060 0.54060 1 1 H 1S -0.43139 -0.43139 0.31335 0.31335 0.31335 2 2S 0.04995 0.04995 -1.04645 -1.04645 -1.04645 3 3PX -0.00913 -0.00913 0.02969 0.06140 0.06140 4 3PY 0.04135 -0.00913 0.06140 0.06140 0.02969 5 3PZ -0.00913 0.04135 0.06140 0.02969 0.06140 6 2 H 1S 0.43139 -0.43139 -0.31335 0.31335 -0.31335 7 2S -0.04995 0.04995 1.04645 -1.04645 1.04645 8 3PX -0.00913 0.00913 0.02969 -0.06140 0.06140 9 3PY 0.04135 0.00913 0.06140 -0.06140 0.02969 10 3PZ 0.00913 0.04135 -0.06140 0.02969 -0.06140 11 3 H 1S -0.43139 0.43139 -0.31335 -0.31335 0.31335 12 2S 0.04995 -0.04995 1.04645 1.04645 -1.04645 13 3PX 0.00913 -0.00913 0.02969 0.06140 -0.06140 14 3PY 0.04135 0.00913 -0.06140 -0.06140 0.02969 15 3PZ 0.00913 0.04135 0.06140 0.02969 -0.06140 16 4 H 1S 0.43139 0.43139 0.31335 -0.31335 -0.31335 17 2S -0.04995 -0.04995 -1.04645 1.04645 1.04645 18 3PX 0.00913 0.00913 0.02969 -0.06140 -0.06140 19 3PY 0.04135 -0.00913 -0.06140 0.06140 0.02969 20 3PZ -0.00913 0.04135 -0.06140 0.02969 0.06140 21 5 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 2S 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 -0.82510 0.00000 0.00000 24 2PY -0.44110 0.00000 0.00000 0.00000 -0.82510 25 2PZ 0.00000 -0.44110 0.00000 -0.82510 0.00000 26 3S 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 1.56135 0.00000 0.00000 28 3PY 1.15765 0.00000 0.00000 0.00000 1.56135 29 3PZ 0.00000 1.15765 0.00000 1.56135 0.00000 30 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 31 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 32 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XY 0.00000 -0.16339 0.00000 0.22118 0.00000 34 4XZ -0.16339 0.00000 0.00000 0.00000 0.22118 35 4YZ 0.00000 0.00000 0.22118 0.00000 0.00000 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (T1)--V Eigenvalues 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-0.03493 0.00485 0.00146 -0.00485 29 3PZ -0.09232 -0.03493 0.00485 -0.00485 0.00146 30 4XX -0.00228 0.00004 0.00020 -0.00020 -0.00020 31 4YY -0.00228 0.00004 0.00020 -0.00020 -0.00020 32 4ZZ -0.00228 0.00004 0.00020 -0.00020 -0.00020 33 4XY -0.00606 -0.00229 0.00032 -0.00032 0.00010 34 4XZ -0.00606 -0.00229 0.00032 0.00010 -0.00032 35 4YZ 0.00606 0.00229 0.00010 0.00032 0.00032 21 22 23 24 25 21 5 N 1S 2.05746 22 2S -0.11533 0.39371 23 2PX 0.00000 0.00000 0.54614 24 2PY 0.00000 0.00000 0.00000 0.54614 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.54614 26 3S -0.17474 0.39074 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.29039 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.29039 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.29039 30 4XX -0.01298 -0.00870 0.00000 0.00000 0.00000 31 4YY -0.01298 -0.00870 0.00000 0.00000 0.00000 32 4ZZ -0.01298 -0.00870 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.01908 34 4XZ 0.00000 0.00000 0.00000 0.01908 0.00000 35 4YZ 0.00000 0.00000 0.01908 0.00000 0.00000 26 27 28 29 30 26 3S 0.38959 27 3PX 0.00000 0.15441 28 3PY 0.00000 0.00000 0.15441 29 3PZ 0.00000 0.00000 0.00000 0.15441 30 4XX -0.00818 0.00000 0.00000 0.00000 0.00031 31 4YY -0.00818 0.00000 0.00000 0.00000 0.00031 32 4ZZ -0.00818 0.00000 0.00000 0.00000 0.00031 33 4XY 0.00000 0.00000 0.00000 0.01014 0.00000 34 4XZ 0.00000 0.00000 0.01014 0.00000 0.00000 35 4YZ 0.00000 0.01014 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00031 32 4ZZ 0.00031 0.00031 33 4XY 0.00000 0.00000 0.00067 34 4XZ 0.00000 0.00000 0.00000 0.00067 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.19636 2 2S 0.04098 0.02372 3 3PX 0.00000 0.00000 0.00056 4 3PY 0.00000 0.00000 0.00000 0.00056 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 6 2 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 7 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 8 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 9 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 12 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 13 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 16 4 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 17 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 20 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 21 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 6 7 8 9 10 6 2 H 1S 0.19636 7 2S 0.04098 0.02372 8 3PX 0.00000 0.00000 0.00056 9 3PY 0.00000 0.00000 0.00000 0.00056 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 11 3 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 12 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 15 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 16 4 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 17 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 18 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 21 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 11 12 13 14 15 11 3 H 1S 0.19636 12 2S 0.04098 0.02372 13 3PX 0.00000 0.00000 0.00056 14 3PY 0.00000 0.00000 0.00000 0.00056 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 16 4 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 17 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 18 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 19 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 16 17 18 19 20 16 4 H 1S 0.19636 17 2S 0.04098 0.02372 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 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 21 22 23 24 25 21 5 N 1S 2.05746 22 2S -0.02563 0.39371 23 2PX 0.00000 0.00000 0.54614 24 2PY 0.00000 0.00000 0.00000 0.54614 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.54614 26 3S -0.03003 0.30302 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.15080 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.15080 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15080 30 4XX -0.00065 -0.00554 0.00000 0.00000 0.00000 31 4YY -0.00065 -0.00554 0.00000 0.00000 0.00000 32 4ZZ -0.00065 -0.00554 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.38959 27 3PX 0.00000 0.15441 28 3PY 0.00000 0.00000 0.15441 29 3PZ 0.00000 0.00000 0.00000 0.15441 30 4XX -0.00548 0.00000 0.00000 0.00000 0.00031 31 4YY -0.00548 0.00000 0.00000 0.00000 0.00010 32 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00010 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00031 32 4ZZ 0.00010 0.00031 33 4XY 0.00000 0.00000 0.00067 34 4XZ 0.00000 0.00000 0.00000 0.00067 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 H 1S 0.48046 2 2S 0.09657 3 3PX 0.00786 4 3PY 0.00786 5 3PZ 0.00786 6 2 H 1S 0.48046 7 2S 0.09657 8 3PX 0.00786 9 3PY 0.00786 10 3PZ 0.00786 11 3 H 1S 0.48046 12 2S 0.09657 13 3PX 0.00786 14 3PY 0.00786 15 3PZ 0.00786 16 4 H 1S 0.48046 17 2S 0.09657 18 3PX 0.00786 19 3PY 0.00786 20 3PZ 0.00786 21 5 N 1S 1.99152 22 2S 0.78369 23 2PX 0.86645 24 2PY 0.86645 25 2PZ 0.86645 26 3S 0.83195 27 3PX 0.47135 28 3PY 0.47135 29 3PZ 0.47135 30 4XX -0.01381 31 4YY -0.01381 32 4ZZ -0.01381 33 4XY 0.00617 34 4XZ 0.00617 35 4YZ 0.00617 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.303727 -0.011228 -0.011228 -0.011228 0.330548 2 H -0.011228 0.303727 -0.011228 -0.011228 0.330548 3 H -0.011228 -0.011228 0.303727 -0.011228 0.330548 4 H -0.011228 -0.011228 -0.011228 0.303727 0.330548 5 N 0.330548 0.330548 0.330548 0.330548 6.275445 Mulliken charges: 1 1 H 0.399409 2 H 0.399409 3 H 0.399409 4 H 0.399409 5 N -0.597637 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N 1.000000 Electronic spatial extent (au): = 24.7685 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= -4.3420 YY= -4.3420 ZZ= -4.3420 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= 1.8306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4519 YYYY= -7.4519 ZZZZ= -7.4519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6287 XXZZ= -1.6287 YYZZ= -1.6287 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631088853064D+01 E-N=-1.611502832996D+02 KE= 5.631185371738D+01 Symmetry A KE= 4.771216240737D+01 Symmetry B1 KE= 2.866563770004D+00 Symmetry B2 KE= 2.866563770004D+00 Symmetry B3 KE= 2.866563770004D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.715252 21.954826 2 (A1)--O -1.248076 1.901255 3 (T2)--O -0.824706 1.433282 4 (T2)--O -0.824706 1.433282 5 (T2)--O -0.824706 1.433282 6 (A1)--V -0.210028 1.114600 7 (T2)--V -0.128434 1.127455 8 (T2)--V -0.128434 1.127455 9 (T2)--V -0.128434 1.127455 10 (T2)--V 0.332591 1.700211 11 (T2)--V 0.332591 1.700211 12 (T2)--V 0.332591 1.700211 13 (T2)--V 0.540598 2.684267 14 (T2)--V 0.540598 2.684267 15 (T2)--V 0.540598 2.684267 16 (A1)--V 0.577227 2.649555 17 (E)--V 0.986872 2.367323 18 (E)--V 0.986872 2.367323 19 (A1)--V 0.997099 2.177151 20 (T1)--V 1.732116 2.886886 21 (T1)--V 1.732116 2.886886 22 (T1)--V 1.732116 2.886886 23 (T2)--V 1.851883 3.377777 24 (T2)--V 1.851883 3.377777 25 (T2)--V 1.851883 3.377777 26 (T2)--V 2.379170 3.605734 27 (T2)--V 2.379170 3.605734 28 (T2)--V 2.379170 3.605734 29 (E)--V 2.694553 4.060746 30 (E)--V 2.694553 4.060746 31 (A1)--V 2.815726 5.721448 32 (T2)--V 3.033507 5.268917 33 (T2)--V 3.033507 5.268917 34 (T2)--V 3.033507 5.268917 35 (A1)--V 3.764925 8.944076 Total kinetic energy from orbitals= 5.631185371738D+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: NH_4^+ Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.49935 -0.13293 2 H 1 S Ryd( 2S) 0.00007 0.28571 3 H 1 px Ryd( 2p) 0.00030 2.23891 4 H 1 py Ryd( 2p) 0.00030 2.23891 5 H 1 pz Ryd( 2p) 0.00030 2.23891 6 H 2 S Val( 1S) 0.49935 -0.13293 7 H 2 S Ryd( 2S) 0.00007 0.28571 8 H 2 px Ryd( 2p) 0.00030 2.23891 9 H 2 py Ryd( 2p) 0.00030 2.23891 10 H 2 pz Ryd( 2p) 0.00030 2.23891 11 H 3 S Val( 1S) 0.49935 -0.13293 12 H 3 S Ryd( 2S) 0.00007 0.28571 13 H 3 px Ryd( 2p) 0.00030 2.23891 14 H 3 py Ryd( 2p) 0.00030 2.23891 15 H 3 pz Ryd( 2p) 0.00030 2.23891 16 H 4 S Val( 1S) 0.49935 -0.13293 17 H 4 S Ryd( 2S) 0.00007 0.28571 18 H 4 px Ryd( 2p) 0.00030 2.23891 19 H 4 py Ryd( 2p) 0.00030 2.23891 20 H 4 pz Ryd( 2p) 0.00030 2.23891 21 N 5 S Cor( 1S) 1.99978 -14.57461 22 N 5 S Val( 2S) 1.46304 -0.98021 23 N 5 S Ryd( 3S) 0.00000 1.03381 24 N 5 S Ryd( 4S) 0.00000 3.50295 25 N 5 px Val( 2p) 1.51138 -0.58377 26 N 5 px Ryd( 3p) 0.00000 0.41626 27 N 5 py Val( 2p) 1.51138 -0.58377 28 N 5 py Ryd( 3p) 0.00000 0.41626 29 N 5 pz Val( 2p) 1.51138 -0.58377 30 N 5 pz Ryd( 3p) 0.00000 0.41626 31 N 5 dxy Ryd( 3d) 0.00059 2.24778 32 N 5 dxz Ryd( 3d) 0.00059 2.24778 33 N 5 dyz Ryd( 3d) 0.00059 2.24778 34 N 5 dx2y2 Ryd( 3d) 0.00000 1.69694 35 N 5 dz2 Ryd( 3d) 0.00000 1.69694 WARNING: Population inversion found on atom N 5 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.49969 0.00000 0.49935 0.00096 0.50031 H 2 0.49969 0.00000 0.49935 0.00096 0.50031 H 3 0.49969 0.00000 0.49935 0.00096 0.50031 H 4 0.49969 0.00000 0.49935 0.00096 0.50031 N 5 -0.99874 1.99978 5.99719 0.00178 7.99874 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00562 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99438 ( 99.9438% of 10) Natural Rydberg Basis 0.00562 ( 0.0562% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.50) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) N 5 [core]2S( 1.46)2p( 4.53) 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 9.99744 0.00256 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99766 ( 99.971% of 8) ================== ============================ Total Lewis 9.99744 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00119 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00256 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) H 1 - N 5 ( 24.99%) 0.4999* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 ( 75.01%) 0.8661* N 5 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 2. (1.99941) BD ( 1) H 2 - N 5 ( 24.99%) 0.4999* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 ( 75.01%) 0.8661* N 5 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 3. (1.99941) BD ( 1) H 3 - N 5 ( 24.99%) 0.4999* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 ( 75.01%) 0.8661* N 5 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 4. (1.99941) BD ( 1) H 4 - N 5 ( 24.99%) 0.4999* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 ( 75.01%) 0.8661* N 5 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 5. (1.99978) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00014) RY*( 1) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 7. (0.00014) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 8. (0.00007) RY*( 3) H 1 s( 98.72%)p 0.01( 1.28%) 9. (0.00000) RY*( 4) H 1 s( 1.40%)p70.29( 98.60%) 10. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 11. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 12. (0.00007) RY*( 3) H 2 s( 98.72%)p 0.01( 1.28%) 13. (0.00000) RY*( 4) H 2 s( 1.40%)p70.29( 98.60%) 14. (0.00014) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 15. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 16. (0.00007) RY*( 3) H 3 s( 98.72%)p 0.01( 1.28%) 17. (0.00000) RY*( 4) H 3 s( 1.40%)p70.29( 98.60%) 18. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 19. (0.00014) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 20. (0.00007) RY*( 3) H 4 s( 98.72%)p 0.01( 1.28%) 21. (0.00000) RY*( 4) H 4 s( 1.40%)p70.29( 98.60%) 22. (0.00000) RY*( 1) N 5 s(100.00%) 23. (0.00000) RY*( 2) N 5 s(100.00%) 24. (0.00000) RY*( 3) N 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) N 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) N 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 6) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 28. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 29. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 30. (0.00000) RY*( 9) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00030) BD*( 1) H 1 - N 5 ( 75.01%) 0.8661* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 ( 24.99%) -0.4999* N 5 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 33. (0.00030) BD*( 1) H 2 - N 5 ( 75.01%) 0.8661* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 ( 24.99%) -0.4999* N 5 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 34. (0.00030) BD*( 1) H 3 - N 5 ( 75.01%) 0.8661* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 ( 24.99%) -0.4999* N 5 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 35. (0.00030) BD*( 1) H 4 - N 5 ( 75.01%) 0.8661* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 ( 24.99%) -0.4999* N 5 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 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) H 1 - N 5 1.99941 -0.96469 2. BD ( 1) H 2 - N 5 1.99941 -0.96469 3. BD ( 1) H 3 - N 5 1.99941 -0.96469 4. BD ( 1) H 4 - N 5 1.99941 -0.96469 5. CR ( 1) N 5 1.99978 -14.57455 6. RY*( 1) H 1 0.00014 2.00096 7. RY*( 2) H 1 0.00014 2.00096 8. RY*( 3) H 1 0.00007 0.34018 9. RY*( 4) H 1 0.00000 2.65037 10. RY*( 1) H 2 0.00014 2.00096 11. RY*( 2) H 2 0.00014 2.00096 12. RY*( 3) H 2 0.00007 0.34018 13. RY*( 4) H 2 0.00000 2.65037 14. RY*( 1) H 3 0.00014 2.00096 15. RY*( 2) H 3 0.00014 2.00096 16. RY*( 3) H 3 0.00007 0.34018 17. RY*( 4) H 3 0.00000 2.65037 18. RY*( 1) H 4 0.00014 2.00096 19. RY*( 2) H 4 0.00014 2.00096 20. RY*( 3) H 4 0.00007 0.34018 21. RY*( 4) H 4 0.00000 2.65037 22. RY*( 1) N 5 0.00000 1.03381 23. RY*( 2) N 5 0.00000 3.50295 24. RY*( 3) N 5 0.00000 0.41626 25. RY*( 4) N 5 0.00000 0.41626 26. RY*( 5) N 5 0.00000 0.41626 27. RY*( 6) N 5 0.00000 2.24331 28. RY*( 7) N 5 0.00000 2.24331 29. RY*( 8) N 5 0.00000 2.24331 30. RY*( 9) N 5 0.00000 1.69694 31. RY*( 10) N 5 0.00000 1.69694 32. BD*( 1) H 1 - N 5 0.00030 0.16220 33. BD*( 1) H 2 - N 5 0.00030 0.16220 34. BD*( 1) H 3 - N 5 0.00030 0.16220 35. BD*( 1) H 4 - N 5 0.00030 0.16220 ------------------------------- Total Lewis 9.99744 ( 99.9744%) Valence non-Lewis 0.00119 ( 0.0119%) Rydberg non-Lewis 0.00137 ( 0.0137%) ------------------------------- Total unit 1 10.00000 (100.0000%) Charge unit 1 1.00000 1|1| IMPERIAL COLLEGE-CHWS-119|FOpt|RB3LYP|6-31G(d,p)|H4N1(1+)|FGK17|0 8-Mar-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine pop(full,nbo)||NH_4^+||1,1|H,-1.4840993842,-1.4177635282 ,-0.0000008993|H,-1.4840810549,0.0355003641,0.8390425992|H,-1.48408252 34,0.0355014025,-0.8390425992|H,-2.8542384811,-0.4489039984,0.00000089 93|N,-1.8266253609,-0.44891644,0.||Version=EM64W-G09RevD.01|State=1-A1 |HF=-56.9058644|RMSD=7.270e-010|RMSF=1.199e-004|Dipole=0.,0.,0.|Quadru pole=0.,0.,0.,0.,0.,0.|PG=TD [O(N1),4C3(H1)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 1 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:49:05 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: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_[nh4]+_1__2.chk" ------ NH_4^+ ------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.4840993842,-1.4177635282,-0.0000008993 H,0,-1.4840810549,0.0355003641,0.8390425992 H,0,-1.4840825234,0.0355014025,-0.8390425992 H,0,-2.8542384811,-0.4489039984,0.0000008993 N,0,-1.8266253609,-0.44891644,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0276 calculate D2E/DX2 analytically ! ! R2 R(2,5) 1.0276 calculate D2E/DX2 analytically ! ! R3 R(3,5) 1.0276 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0276 calculate D2E/DX2 analytically ! ! A1 A(1,5,2) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(1,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(1,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(2,5,3) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(2,5,4) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(3,5,4) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(1,5,3,2) -120.0 calculate D2E/DX2 analytically ! ! D2 D(1,5,4,2) 120.0 calculate D2E/DX2 analytically ! ! D3 D(1,5,4,3) -120.0 calculate D2E/DX2 analytically ! ! D4 D(2,5,4,3) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.484099 -1.417764 -0.000001 2 1 0 -1.484081 0.035500 0.839043 3 1 0 -1.484083 0.035501 -0.839043 4 1 0 -2.854238 -0.448904 0.000001 5 7 0 -1.826625 -0.448916 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.678085 0.000000 3 H 1.678085 1.678085 0.000000 4 H 1.678085 1.678085 1.678085 0.000000 5 N 1.027613 1.027613 1.027613 1.027613 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.593293 0.593293 0.593293 2 1 0 -0.593293 -0.593293 0.593293 3 1 0 -0.593293 0.593293 -0.593293 4 1 0 0.593293 -0.593293 -0.593293 5 7 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 178.0754455 178.0754455 178.0754455 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 16.3108885306 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= 2.96D-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: "\\icnas1.cc.ic.ac.uk\fgk17\docs\labs\modeling 2\Ferdie_Krammer_[nh4]+_1__2.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) = -56.9058643585 A.U. after 1 cycles NFock= 1 Conv=0.83D-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= 2.84D+00 8.94D-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 9.33D-02. 9 vectors produced by pass 2 Test12= 1.67D-15 1.11D-08 XBig12= 4.25D-04 1.32D-02. 9 vectors produced by pass 3 Test12= 1.67D-15 1.11D-08 XBig12= 9.51D-08 1.34D-04. 9 vectors produced by pass 4 Test12= 1.67D-15 1.11D-08 XBig12= 5.05D-11 4.07D-06. 4 vectors produced by pass 5 Test12= 1.67D-15 1.11D-08 XBig12= 1.27D-14 4.82D-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 7.46 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 -- -14.71525 -1.24808 -0.82471 -0.82471 -0.82471 Alpha virt. eigenvalues -- -0.21003 -0.12843 -0.12843 -0.12843 0.33259 Alpha virt. eigenvalues -- 0.33259 0.33259 0.54060 0.54060 0.54060 Alpha virt. eigenvalues -- 0.57723 0.98687 0.98687 0.99710 1.73212 Alpha virt. eigenvalues -- 1.73212 1.73212 1.85188 1.85188 1.85188 Alpha virt. eigenvalues -- 2.37917 2.37917 2.37917 2.69455 2.69455 Alpha virt. eigenvalues -- 2.81573 3.03351 3.03351 3.03351 3.76493 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (T2)--O (T2)--O (T2)--O Eigenvalues -- -14.71525 -1.24808 -0.82471 -0.82471 -0.82471 1 1 H 1S 0.00032 0.12402 0.16613 0.16613 0.16613 2 2S -0.00050 -0.00165 0.06286 0.06286 0.06286 3 3PX -0.00002 -0.01101 -0.00873 -0.00873 0.00263 4 3PY -0.00002 -0.01101 -0.00873 0.00263 -0.00873 5 3PZ -0.00002 -0.01101 0.00263 -0.00873 -0.00873 6 2 H 1S 0.00032 0.12402 0.16613 -0.16613 -0.16613 7 2S -0.00050 -0.00165 0.06286 -0.06286 -0.06286 8 3PX 0.00002 0.01101 0.00873 -0.00873 0.00263 9 3PY 0.00002 0.01101 0.00873 0.00263 -0.00873 10 3PZ -0.00002 -0.01101 0.00263 0.00873 0.00873 11 3 H 1S 0.00032 0.12402 -0.16613 0.16613 -0.16613 12 2S -0.00050 -0.00165 -0.06286 0.06286 -0.06286 13 3PX 0.00002 0.01101 -0.00873 0.00873 0.00263 14 3PY -0.00002 -0.01101 0.00873 0.00263 0.00873 15 3PZ 0.00002 0.01101 0.00263 0.00873 -0.00873 16 4 H 1S 0.00032 0.12402 -0.16613 -0.16613 0.16613 17 2S -0.00050 -0.00165 -0.06286 -0.06286 0.06286 18 3PX -0.00002 -0.01101 0.00873 0.00873 0.00263 19 3PY 0.00002 0.01101 -0.00873 0.00263 0.00873 20 3PZ 0.00002 0.01101 0.00263 -0.00873 0.00873 21 5 N 1S 0.99259 -0.20854 0.00000 0.00000 0.00000 22 2S 0.03483 0.44231 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.00000 0.52256 24 2PY 0.00000 0.00000 0.00000 0.52256 0.00000 25 2PZ 0.00000 0.00000 0.52256 0.00000 0.00000 26 3S 0.00470 0.44133 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.00000 0.27786 28 3PY 0.00000 0.00000 0.00000 0.27786 0.00000 29 3PZ 0.00000 0.00000 0.27786 0.00000 0.00000 30 4XX -0.00847 -0.00917 0.00000 0.00000 0.00000 31 4YY -0.00847 -0.00917 0.00000 0.00000 0.00000 32 4ZZ -0.00847 -0.00917 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.01825 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.01825 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.01825 6 7 8 9 10 (A1)--V (T2)--V (T2)--V (T2)--V (T2)--V Eigenvalues -- -0.21003 -0.12843 -0.12843 -0.12843 0.33259 1 1 H 1S -0.07791 -0.12296 -0.12296 -0.12296 -0.43139 2 2S -0.69359 -0.89962 -0.89962 -0.89962 0.04995 3 3PX -0.00765 -0.00917 -0.00917 0.00228 -0.00913 4 3PY -0.00765 -0.00917 0.00228 -0.00917 -0.00913 5 3PZ -0.00765 0.00228 -0.00917 -0.00917 0.04135 6 2 H 1S -0.07791 -0.12296 0.12296 0.12296 -0.43139 7 2S -0.69359 -0.89962 0.89962 0.89962 0.04995 8 3PX 0.00765 0.00917 -0.00917 0.00228 0.00913 9 3PY 0.00765 0.00917 0.00228 -0.00917 0.00913 10 3PZ -0.00765 0.00228 0.00917 0.00917 0.04135 11 3 H 1S -0.07791 0.12296 -0.12296 0.12296 0.43139 12 2S -0.69359 0.89962 -0.89962 0.89962 -0.04995 13 3PX 0.00765 -0.00917 0.00917 0.00228 -0.00913 14 3PY -0.00765 0.00917 0.00228 0.00917 0.00913 15 3PZ 0.00765 0.00228 0.00917 -0.00917 0.04135 16 4 H 1S -0.07791 0.12296 0.12296 -0.12296 0.43139 17 2S -0.69359 0.89962 0.89962 -0.89962 -0.04995 18 3PX -0.00765 0.00917 0.00917 0.00228 0.00913 19 3PY 0.00765 -0.00917 0.00228 0.00917 -0.00913 20 3PZ 0.00765 0.00228 -0.00917 0.00917 0.04135 21 5 N 1S -0.14012 0.00000 0.00000 0.00000 0.00000 22 2S 0.27466 0.00000 0.00000 0.00000 0.00000 23 2PX 0.00000 0.00000 0.00000 0.42950 0.00000 24 2PY 0.00000 0.00000 0.42950 0.00000 0.00000 25 2PZ 0.00000 0.42950 0.00000 0.00000 -0.44110 26 3S 1.74797 0.00000 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.00000 0.90660 0.00000 28 3PY 0.00000 0.00000 0.90660 0.00000 0.00000 29 3PZ 0.00000 0.90660 0.00000 0.00000 1.15765 30 4XX -0.03133 0.00000 0.00000 0.00000 0.00000 31 4YY -0.03133 0.00000 0.00000 0.00000 0.00000 32 4ZZ -0.03133 0.00000 0.00000 0.00000 0.00000 33 4XY 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Eigenvalues -- 0.57723 0.98687 0.98687 0.99710 1.73212 1 1 H 1S 0.53864 0.00000 0.00000 -0.49390 0.00000 2 2S -0.61727 0.00000 0.00000 -0.64251 0.00000 3 3PX 0.04909 0.17585 -0.07542 -0.00861 0.35822 4 3PY 0.04909 -0.15325 -0.11458 -0.00861 0.00000 5 3PZ 0.04909 -0.02261 0.19001 -0.00861 -0.35822 6 2 H 1S 0.53864 0.00000 0.00000 -0.49390 0.00000 7 2S -0.61727 0.00000 0.00000 -0.64251 0.00000 8 3PX -0.04909 -0.17585 0.07542 0.00861 0.35822 9 3PY -0.04909 0.15325 0.11458 0.00861 0.00000 10 3PZ 0.04909 -0.02261 0.19001 -0.00861 0.35822 11 3 H 1S 0.53864 0.00000 0.00000 -0.49390 0.00000 12 2S -0.61727 0.00000 0.00000 -0.64251 0.00000 13 3PX -0.04909 -0.17585 0.07542 0.00861 -0.35822 14 3PY 0.04909 -0.15325 -0.11458 -0.00861 0.00000 15 3PZ -0.04909 0.02261 -0.19001 0.00861 0.35822 16 4 H 1S 0.53864 0.00000 0.00000 -0.49390 0.00000 17 2S -0.61727 0.00000 0.00000 -0.64251 0.00000 18 3PX 0.04909 0.17585 -0.07542 -0.00861 -0.35822 19 3PY -0.04909 0.15325 0.11458 0.00861 0.00000 20 3PZ -0.04909 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-0.09232 -0.03493 0.00485 0.00146 -0.00485 29 3PZ -0.09232 -0.03493 0.00485 -0.00485 0.00146 30 4XX -0.00228 0.00004 0.00020 -0.00020 -0.00020 31 4YY -0.00228 0.00004 0.00020 -0.00020 -0.00020 32 4ZZ -0.00228 0.00004 0.00020 -0.00020 -0.00020 33 4XY -0.00606 -0.00229 0.00032 -0.00032 0.00010 34 4XZ -0.00606 -0.00229 0.00032 0.00010 -0.00032 35 4YZ 0.00606 0.00229 0.00010 0.00032 0.00032 21 22 23 24 25 21 5 N 1S 2.05746 22 2S -0.11533 0.39371 23 2PX 0.00000 0.00000 0.54614 24 2PY 0.00000 0.00000 0.00000 0.54614 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.54614 26 3S -0.17474 0.39074 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.29039 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.29039 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.29039 30 4XX -0.01298 -0.00870 0.00000 0.00000 0.00000 31 4YY -0.01298 -0.00870 0.00000 0.00000 0.00000 32 4ZZ -0.01298 -0.00870 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.01908 34 4XZ 0.00000 0.00000 0.00000 0.01908 0.00000 35 4YZ 0.00000 0.00000 0.01908 0.00000 0.00000 26 27 28 29 30 26 3S 0.38959 27 3PX 0.00000 0.15441 28 3PY 0.00000 0.00000 0.15441 29 3PZ 0.00000 0.00000 0.00000 0.15441 30 4XX -0.00818 0.00000 0.00000 0.00000 0.00031 31 4YY -0.00818 0.00000 0.00000 0.00000 0.00031 32 4ZZ -0.00818 0.00000 0.00000 0.00000 0.00031 33 4XY 0.00000 0.00000 0.00000 0.01014 0.00000 34 4XZ 0.00000 0.00000 0.01014 0.00000 0.00000 35 4YZ 0.00000 0.01014 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00031 32 4ZZ 0.00031 0.00031 33 4XY 0.00000 0.00000 0.00067 34 4XZ 0.00000 0.00000 0.00000 0.00067 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.19636 2 2S 0.04098 0.02372 3 3PX 0.00000 0.00000 0.00056 4 3PY 0.00000 0.00000 0.00000 0.00056 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 6 2 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 7 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 8 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 9 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 12 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 13 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 14 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 16 4 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 17 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 18 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 20 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 21 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 6 7 8 9 10 6 2 H 1S 0.19636 7 2S 0.04098 0.02372 8 3PX 0.00000 0.00000 0.00056 9 3PY 0.00000 0.00000 0.00000 0.00056 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 11 3 H 1S -0.00068 -0.00375 0.00000 0.00008 0.00008 12 2S -0.00375 -0.00351 0.00000 0.00002 0.00002 13 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 3PY 0.00008 0.00002 0.00000 0.00000 0.00001 15 3PZ 0.00008 0.00002 0.00000 0.00001 0.00000 16 4 H 1S -0.00068 -0.00375 0.00008 0.00000 0.00008 17 2S -0.00375 -0.00351 0.00002 0.00000 0.00002 18 3PX 0.00008 0.00002 0.00000 0.00000 0.00001 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00008 0.00002 0.00001 0.00000 0.00000 21 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 11 12 13 14 15 11 3 H 1S 0.19636 12 2S 0.04098 0.02372 13 3PX 0.00000 0.00000 0.00056 14 3PY 0.00000 0.00000 0.00000 0.00056 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00056 16 4 H 1S -0.00068 -0.00375 0.00008 0.00008 0.00000 17 2S -0.00375 -0.00351 0.00002 0.00002 0.00000 18 3PX 0.00008 0.00002 0.00000 0.00001 0.00000 19 3PY 0.00008 0.00002 0.00001 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 16 17 18 19 20 16 4 H 1S 0.19636 17 2S 0.04098 0.02372 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 5 N 1S -0.00167 -0.00002 -0.00013 -0.00013 -0.00013 22 2S 0.02763 -0.00062 0.00176 0.00176 0.00176 23 2PX 0.03190 0.00739 -0.00009 0.00159 0.00159 24 2PY 0.03190 0.00739 0.00159 -0.00009 0.00159 25 2PZ 0.03190 0.00739 0.00159 0.00159 -0.00009 26 3S 0.04389 -0.00102 0.00119 0.00119 0.00119 27 3PX 0.02943 0.01088 0.00019 0.00052 0.00052 28 3PY 0.02943 0.01088 0.00052 0.00019 0.00052 29 3PZ 0.02943 0.01088 0.00052 0.00052 0.00019 30 4XX -0.00060 0.00002 0.00000 -0.00004 -0.00004 31 4YY -0.00060 0.00002 -0.00004 0.00000 -0.00004 32 4ZZ -0.00060 0.00002 -0.00004 -0.00004 0.00000 33 4XY 0.00128 0.00010 0.00001 0.00001 -0.00002 34 4XZ 0.00128 0.00010 0.00001 -0.00002 0.00001 35 4YZ 0.00128 0.00010 -0.00002 0.00001 0.00001 21 22 23 24 25 21 5 N 1S 2.05746 22 2S -0.02563 0.39371 23 2PX 0.00000 0.00000 0.54614 24 2PY 0.00000 0.00000 0.00000 0.54614 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.54614 26 3S -0.03003 0.30302 0.00000 0.00000 0.00000 27 3PX 0.00000 0.00000 0.15080 0.00000 0.00000 28 3PY 0.00000 0.00000 0.00000 0.15080 0.00000 29 3PZ 0.00000 0.00000 0.00000 0.00000 0.15080 30 4XX -0.00065 -0.00554 0.00000 0.00000 0.00000 31 4YY -0.00065 -0.00554 0.00000 0.00000 0.00000 32 4ZZ -0.00065 -0.00554 0.00000 0.00000 0.00000 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3S 0.38959 27 3PX 0.00000 0.15441 28 3PY 0.00000 0.00000 0.15441 29 3PZ 0.00000 0.00000 0.00000 0.15441 30 4XX -0.00548 0.00000 0.00000 0.00000 0.00031 31 4YY -0.00548 0.00000 0.00000 0.00000 0.00010 32 4ZZ -0.00548 0.00000 0.00000 0.00000 0.00010 33 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 34 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 4YY 0.00031 32 4ZZ 0.00010 0.00031 33 4XY 0.00000 0.00000 0.00067 34 4XZ 0.00000 0.00000 0.00000 0.00067 35 4YZ 0.00000 0.00000 0.00000 0.00000 0.00067 Gross orbital populations: 1 1 1 H 1S 0.48046 2 2S 0.09657 3 3PX 0.00786 4 3PY 0.00786 5 3PZ 0.00786 6 2 H 1S 0.48046 7 2S 0.09657 8 3PX 0.00786 9 3PY 0.00786 10 3PZ 0.00786 11 3 H 1S 0.48046 12 2S 0.09657 13 3PX 0.00786 14 3PY 0.00786 15 3PZ 0.00786 16 4 H 1S 0.48046 17 2S 0.09657 18 3PX 0.00786 19 3PY 0.00786 20 3PZ 0.00786 21 5 N 1S 1.99152 22 2S 0.78369 23 2PX 0.86645 24 2PY 0.86645 25 2PZ 0.86645 26 3S 0.83195 27 3PX 0.47135 28 3PY 0.47135 29 3PZ 0.47135 30 4XX -0.01381 31 4YY -0.01381 32 4ZZ -0.01381 33 4XY 0.00617 34 4XZ 0.00617 35 4YZ 0.00617 Condensed to atoms (all electrons): 1 2 3 4 5 1 H 0.303727 -0.011228 -0.011228 -0.011228 0.330548 2 H -0.011228 0.303727 -0.011228 -0.011228 0.330548 3 H -0.011228 -0.011228 0.303727 -0.011228 0.330548 4 H -0.011228 -0.011228 -0.011228 0.303727 0.330548 5 N 0.330548 0.330548 0.330548 0.330548 6.275445 Mulliken charges: 1 1 H 0.399409 2 H 0.399409 3 H 0.399409 4 H 0.399409 5 N -0.597637 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 5 N 1.000000 APT charges: 1 1 H 0.328669 2 H 0.328669 3 H 0.328669 4 H 0.328669 5 N -0.314675 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 5 N 1.000000 Electronic spatial extent (au): = 24.7685 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= -4.3420 YY= -4.3420 ZZ= -4.3420 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= 1.8306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4519 YYYY= -7.4519 ZZZZ= -7.4519 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6287 XXZZ= -1.6287 YYZZ= -1.6287 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.631088853064D+01 E-N=-1.611502832996D+02 KE= 5.631185371738D+01 Symmetry A KE= 4.771216240737D+01 Symmetry B1 KE= 2.866563770004D+00 Symmetry B2 KE= 2.866563770004D+00 Symmetry B3 KE= 2.866563770004D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.715252 21.954826 2 (A1)--O -1.248076 1.901255 3 (T2)--O -0.824706 1.433282 4 (T2)--O -0.824706 1.433282 5 (T2)--O -0.824706 1.433282 6 (A1)--V -0.210028 1.114600 7 (T2)--V -0.128434 1.127455 8 (T2)--V -0.128434 1.127455 9 (T2)--V -0.128434 1.127455 10 (T2)--V 0.332591 1.700211 11 (T2)--V 0.332591 1.700211 12 (T2)--V 0.332591 1.700211 13 (T2)--V 0.540598 2.684267 14 (T2)--V 0.540598 2.684267 15 (T2)--V 0.540598 2.684267 16 (A1)--V 0.577227 2.649555 17 (E)--V 0.986872 2.367323 18 (E)--V 0.986872 2.367323 19 (A1)--V 0.997099 2.177151 20 (T1)--V 1.732116 2.886886 21 (T1)--V 1.732116 2.886886 22 (T1)--V 1.732116 2.886886 23 (T2)--V 1.851883 3.377777 24 (T2)--V 1.851883 3.377777 25 (T2)--V 1.851883 3.377777 26 (T2)--V 2.379170 3.605734 27 (T2)--V 2.379170 3.605734 28 (T2)--V 2.379170 3.605734 29 (E)--V 2.694553 4.060746 30 (E)--V 2.694553 4.060746 31 (A1)--V 2.815726 5.721448 32 (T2)--V 3.033507 5.268917 33 (T2)--V 3.033507 5.268917 34 (T2)--V 3.033507 5.268917 35 (A1)--V 3.764925 8.944076 Total kinetic energy from orbitals= 5.631185371738D+01 Exact polarizability: 7.463 0.000 7.463 0.000 0.000 7.463 Approx polarizability: 9.057 0.000 9.057 0.000 0.000 9.057 ******************************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: NH_4^+ Storage needed: 3899 in NPA, 5045 in NBO ( 805306193 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.49935 -0.13293 2 H 1 S Ryd( 2S) 0.00007 0.28571 3 H 1 px Ryd( 2p) 0.00030 2.23891 4 H 1 py Ryd( 2p) 0.00030 2.23891 5 H 1 pz Ryd( 2p) 0.00030 2.23891 6 H 2 S Val( 1S) 0.49935 -0.13293 7 H 2 S Ryd( 2S) 0.00007 0.28571 8 H 2 px Ryd( 2p) 0.00030 2.23891 9 H 2 py Ryd( 2p) 0.00030 2.23891 10 H 2 pz Ryd( 2p) 0.00030 2.23891 11 H 3 S Val( 1S) 0.49935 -0.13293 12 H 3 S Ryd( 2S) 0.00007 0.28571 13 H 3 px Ryd( 2p) 0.00030 2.23891 14 H 3 py Ryd( 2p) 0.00030 2.23891 15 H 3 pz Ryd( 2p) 0.00030 2.23891 16 H 4 S Val( 1S) 0.49935 -0.13293 17 H 4 S Ryd( 2S) 0.00007 0.28571 18 H 4 px Ryd( 2p) 0.00030 2.23891 19 H 4 py Ryd( 2p) 0.00030 2.23891 20 H 4 pz Ryd( 2p) 0.00030 2.23891 21 N 5 S Cor( 1S) 1.99978 -14.57461 22 N 5 S Val( 2S) 1.46304 -0.98021 23 N 5 S Ryd( 3S) 0.00000 1.03381 24 N 5 S Ryd( 4S) 0.00000 3.50295 25 N 5 px Val( 2p) 1.51138 -0.58377 26 N 5 px Ryd( 3p) 0.00000 0.41626 27 N 5 py Val( 2p) 1.51138 -0.58377 28 N 5 py Ryd( 3p) 0.00000 0.41626 29 N 5 pz Val( 2p) 1.51138 -0.58377 30 N 5 pz Ryd( 3p) 0.00000 0.41626 31 N 5 dxy Ryd( 3d) 0.00059 2.24778 32 N 5 dxz Ryd( 3d) 0.00059 2.24778 33 N 5 dyz Ryd( 3d) 0.00059 2.24778 34 N 5 dx2y2 Ryd( 3d) 0.00000 1.69694 35 N 5 dz2 Ryd( 3d) 0.00000 1.69694 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.49969 0.00000 0.49935 0.00096 0.50031 H 2 0.49969 0.00000 0.49935 0.00096 0.50031 H 3 0.49969 0.00000 0.49935 0.00096 0.50031 H 4 0.49969 0.00000 0.49935 0.00096 0.50031 N 5 -0.99874 1.99978 5.99719 0.00178 7.99874 ======================================================================= * Total * 1.00000 1.99978 7.99461 0.00562 10.00000 Natural Population -------------------------------------------------------- Core 1.99978 ( 99.9889% of 2) Valence 7.99461 ( 99.9326% of 8) Natural Minimal Basis 9.99438 ( 99.9438% of 10) Natural Rydberg Basis 0.00562 ( 0.0562% of 10) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.50) H 2 1S( 0.50) H 3 1S( 0.50) H 4 1S( 0.50) N 5 [core]2S( 1.46)2p( 4.53) 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 9.99744 0.00256 1 4 0 0 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 1.99978 ( 99.989% of 2) Valence Lewis 7.99766 ( 99.971% of 8) ================== ============================ Total Lewis 9.99744 ( 99.974% of 10) ----------------------------------------------------- Valence non-Lewis 0.00119 ( 0.012% of 10) Rydberg non-Lewis 0.00137 ( 0.014% of 10) ================== ============================ Total non-Lewis 0.00256 ( 0.026% of 10) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99941) BD ( 1) H 1 - N 5 ( 24.99%) 0.4999* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 ( 75.01%) 0.8661* N 5 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 2. (1.99941) BD ( 1) H 2 - N 5 ( 24.99%) 0.4999* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 ( 75.01%) 0.8661* N 5 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 3. (1.99941) BD ( 1) H 3 - N 5 ( 24.99%) 0.4999* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 ( 75.01%) 0.8661* N 5 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 4. (1.99941) BD ( 1) H 4 - N 5 ( 24.99%) 0.4999* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 ( 75.01%) 0.8661* N 5 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 5. (1.99978) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (0.00014) RY*( 1) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 7. (0.00014) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 -0.4082 0.8165 8. (0.00007) RY*( 3) H 1 s( 98.72%)p 0.01( 1.28%) 9. (0.00000) RY*( 4) H 1 s( 1.40%)p70.29( 98.60%) 10. (0.00014) RY*( 1) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 -0.7071 0.0000 11. (0.00014) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 0.4082 0.8165 12. (0.00007) RY*( 3) H 2 s( 98.72%)p 0.01( 1.28%) 13. (0.00000) RY*( 4) H 2 s( 1.40%)p70.29( 98.60%) 14. (0.00014) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 15. (0.00014) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.4082 0.4082 0.8165 16. (0.00007) RY*( 3) H 3 s( 98.72%)p 0.01( 1.28%) 17. (0.00000) RY*( 4) H 3 s( 1.40%)p70.29( 98.60%) 18. (0.00014) RY*( 1) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.7071 0.7071 0.0000 19. (0.00014) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4082 -0.4082 0.8165 20. (0.00007) RY*( 3) H 4 s( 98.72%)p 0.01( 1.28%) 21. (0.00000) RY*( 4) H 4 s( 1.40%)p70.29( 98.60%) 22. (0.00000) RY*( 1) N 5 s(100.00%) 23. (0.00000) RY*( 2) N 5 s(100.00%) 24. (0.00000) RY*( 3) N 5 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 4) N 5 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 5) N 5 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 6) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 28. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 29. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 30. (0.00000) RY*( 9) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 31. (0.00000) RY*(10) N 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 32. (0.00030) BD*( 1) H 1 - N 5 ( 75.01%) 0.8661* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 -0.0203 -0.0203 ( 24.99%) -0.4999* N 5 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 33. (0.00030) BD*( 1) H 2 - N 5 ( 75.01%) 0.8661* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 0.0203 -0.0203 ( 24.99%) -0.4999* N 5 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 34. (0.00030) BD*( 1) H 3 - N 5 ( 75.01%) 0.8661* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 0.0203 -0.0203 0.0203 ( 24.99%) -0.4999* N 5 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 35. (0.00030) BD*( 1) H 4 - N 5 ( 75.01%) 0.8661* H 4 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0002 -0.0203 0.0203 0.0203 ( 24.99%) -0.4999* N 5 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 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) H 1 - N 5 1.99941 -0.96469 2. BD ( 1) H 2 - N 5 1.99941 -0.96469 3. BD ( 1) H 3 - N 5 1.99941 -0.96469 4. BD ( 1) H 4 - N 5 1.99941 -0.96469 5. CR ( 1) N 5 1.99978 -14.57455 6. RY*( 1) H 1 0.00014 2.00096 7. RY*( 2) H 1 0.00014 2.00096 8. RY*( 3) H 1 0.00007 0.34018 9. RY*( 4) H 1 0.00000 2.65037 10. RY*( 1) H 2 0.00014 2.00096 11. RY*( 2) H 2 0.00014 2.00096 12. RY*( 3) H 2 0.00007 0.34018 13. RY*( 4) H 2 0.00000 2.65037 14. RY*( 1) H 3 0.00014 2.00096 15. RY*( 2) H 3 0.00014 2.00096 16. RY*( 3) H 3 0.00007 0.34018 17. RY*( 4) H 3 0.00000 2.65037 18. RY*( 1) H 4 0.00014 2.00096 19. RY*( 2) H 4 0.00014 2.00096 20. RY*( 3) H 4 0.00007 0.34018 21. RY*( 4) H 4 0.00000 2.65037 22. RY*( 1) N 5 0.00000 1.03381 23. RY*( 2) N 5 0.00000 3.50295 24. RY*( 3) N 5 0.00000 0.41626 25. RY*( 4) N 5 0.00000 0.41626 26. RY*( 5) N 5 0.00000 0.41626 27. RY*( 6) N 5 0.00000 2.24331 28. RY*( 7) N 5 0.00000 2.24331 29. RY*( 8) N 5 0.00000 2.24331 30. RY*( 9) N 5 0.00000 1.69694 31. RY*( 10) N 5 0.00000 1.69694 32. BD*( 1) H 1 - N 5 0.00030 0.16220 33. BD*( 1) H 2 - N 5 0.00030 0.16220 34. BD*( 1) H 3 - N 5 0.00030 0.16220 35. BD*( 1) H 4 - N 5 0.00030 0.16220 ------------------------------- Total Lewis 9.99744 ( 99.9744%) Valence non-Lewis 0.00119 ( 0.0119%) 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 --- -0.0018 -0.0010 0.0009 57.6792 57.6792 57.6792 Low frequencies --- 1496.4557 1496.4557 1496.4557 Diagonal vibrational polarizability: 2.6121204 2.6121204 2.6121204 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 -- 1496.4557 1496.4557 1496.4557 Red. masses -- 1.1572 1.1572 1.1572 Frc consts -- 1.5268 1.5268 1.5268 IR Inten -- 181.0390 181.0390 181.0390 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 0.05 0.09 0.02 -0.43 0.42 0.41 -0.24 -0.25 2 1 0.07 0.39 0.46 0.33 -0.12 0.08 0.37 -0.29 0.17 3 1 0.03 0.45 0.40 -0.33 -0.12 0.08 0.37 0.17 -0.29 4 1 0.38 0.11 0.15 -0.02 -0.43 0.42 0.33 0.22 0.21 5 7 -0.01 -0.07 -0.08 0.00 0.08 -0.07 -0.11 0.01 0.01 4 5 6 E E A1 Frequencies -- 1726.5107 1726.5107 3366.5640 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.7700 1.7700 6.7299 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.33 0.05 -0.38 -0.25 0.41 -0.16 0.29 0.29 0.29 2 1 -0.33 -0.05 -0.38 0.25 -0.41 -0.16 -0.29 -0.29 0.29 3 1 -0.33 0.05 0.38 0.25 0.41 0.16 -0.29 0.29 -0.29 4 1 0.33 -0.05 0.38 -0.25 -0.41 0.16 0.29 -0.29 -0.29 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 9 T2 T2 T2 Frequencies -- 3491.4367 3491.4367 3491.4367 Red. masses -- 1.0935 1.0935 1.0935 Frc consts -- 7.8538 7.8538 7.8538 IR Inten -- 197.7368 197.7368 197.7368 Atom AN X Y Z X Y Z X Y Z 1 1 -0.34 -0.34 -0.33 -0.21 -0.21 -0.22 0.29 0.30 0.30 2 1 0.22 0.23 -0.22 -0.35 -0.34 0.35 0.28 0.28 -0.29 3 1 -0.21 0.21 -0.20 0.35 -0.34 0.35 0.29 -0.30 0.30 4 1 0.36 -0.36 -0.35 0.22 -0.21 -0.22 0.27 -0.28 -0.28 5 7 0.00 0.02 0.08 0.00 0.08 -0.02 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 Molecular mass: 18.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.13470 10.13470 10.13470 X 0.31623 0.94868 0.00000 Y 0.00000 0.00000 1.00000 Z 0.94868 -0.31623 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 8.54626 8.54626 8.54626 Rotational constants (GHZ): 178.07545 178.07545 178.07545 Zero-point vibrational energy 130292.8 (Joules/Mol) 31.14074 (Kcal/Mol) Vibrational temperatures: 2153.06 2153.06 2153.06 2484.06 2484.06 (Kelvin) 4843.73 5023.39 5023.39 5023.39 Zero-point correction= 0.049626 (Hartree/Particle) Thermal correction to Energy= 0.052477 Thermal correction to Enthalpy= 0.053421 Thermal correction to Gibbs Free Energy= 0.032313 Sum of electronic and zero-point Energies= -56.856238 Sum of electronic and thermal Energies= -56.853387 Sum of electronic and thermal Enthalpies= -56.852443 Sum of electronic and thermal Free Energies= -56.873551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.930 6.256 44.425 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.612 Rotational 0.889 2.981 9.768 Vibrational 31.153 0.294 0.045 Q Log10(Q) Ln(Q) Total Bot 0.137043D-14 -14.863142 -34.223648 Total V=0 0.918650D+08 7.963150 18.335831 Vib (Bot) 0.149579D-22 -22.825130 -52.556804 Vib (V=0) 0.100268D+01 0.001162 0.002675 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301028D+07 6.478607 14.917543 Rotational 0.304356D+02 1.483382 3.415612 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000077401 0.000218933 0.000000000 2 1 -0.000077406 -0.000109465 -0.000189601 3 1 -0.000077405 -0.000109465 0.000189601 4 1 0.000232212 -0.000000003 0.000000000 5 7 0.000000000 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232212 RMS 0.000119914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000232212 RMS 0.000124123 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 0.42791 R2 0.00145 0.42791 R3 0.00145 0.00145 0.42791 R4 0.00145 0.00145 0.00145 0.42791 A1 0.00148 0.00148 -0.00093 -0.00203 0.02128 A2 0.00232 -0.00060 0.00258 -0.00430 -0.00928 A3 0.00453 -0.00364 -0.00402 0.00313 -0.01404 A4 -0.00060 0.00232 0.00258 -0.00430 -0.00928 A5 -0.00364 0.00453 -0.00402 0.00313 -0.01404 A6 -0.00409 -0.00409 0.00382 0.00437 0.02537 D1 -0.00286 -0.00286 -0.00202 0.00775 -0.01470 D2 0.00236 0.00236 -0.00607 0.00135 0.00886 D3 -0.00311 0.00547 -0.00303 0.00067 0.00443 D4 -0.00547 0.00311 0.00303 -0.00067 -0.00443 A2 A3 A4 A5 A6 A2 0.04029 A3 -0.02439 0.07870 A4 -0.00195 0.02619 0.04029 A5 0.02619 -0.03789 -0.02439 0.07870 A6 -0.03086 -0.02857 -0.03086 -0.02857 0.09350 D1 -0.01211 0.01610 -0.01211 0.01610 0.00673 D2 -0.01026 0.00779 -0.01026 0.00779 -0.00392 D3 -0.01551 -0.00083 0.00524 0.00862 -0.00196 D4 -0.00524 -0.00862 0.01551 0.00083 0.00196 D1 D2 D3 D4 D1 0.03283 D2 0.00171 0.02040 D3 0.00086 0.01020 0.02070 D4 -0.00086 -0.01020 0.01050 0.02070 ITU= 0 Eigenvalues --- 0.04211 0.04752 0.07251 0.14176 0.14206 Eigenvalues --- 0.42687 0.42687 0.42700 0.43227 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.38D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94191 -0.00023 0.00000 -0.00054 -0.00054 1.94137 R2 1.94191 -0.00023 0.00000 -0.00054 -0.00054 1.94137 R3 1.94191 -0.00023 0.00000 -0.00054 -0.00054 1.94137 R4 1.94191 -0.00023 0.00000 -0.00054 -0.00054 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 0.000232 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-2.494882D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.0276 -DE/DX = -0.0002 ! ! R2 R(2,5) 1.0276 -DE/DX = -0.0002 ! ! R3 R(3,5) 1.0276 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0276 -DE/DX = -0.0002 ! ! A1 A(1,5,2) 109.4712 -DE/DX = 0.0 ! ! A2 A(1,5,3) 109.4712 -DE/DX = 0.0 ! ! A3 A(1,5,4) 109.4712 -DE/DX = 0.0 ! ! A4 A(2,5,3) 109.4712 -DE/DX = 0.0 ! ! A5 A(2,5,4) 109.4712 -DE/DX = 0.0 ! ! A6 A(3,5,4) 109.4712 -DE/DX = 0.0 ! ! D1 D(1,5,3,2) -120.0 -DE/DX = 0.0 ! ! D2 D(1,5,4,2) 120.0 -DE/DX = 0.0 ! ! D3 D(1,5,4,3) -120.0 -DE/DX = 0.0 ! ! D4 D(2,5,4,3) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-119|Freq|RB3LYP|6-31G(d,p)|H4N1(1+)|FGK17|0 8-Mar-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||NH_4^+||1,1|H,-1.4840993842,-1.4177635282,-0.000000899 3|H,-1.4840810549,0.0355003641,0.8390425992|H,-1.4840825234,0.03550140 25,-0.8390425992|H,-2.8542384811,-0.4489039984,0.0000008993|N,-1.82662 53609,-0.44891644,0.||Version=EM64W-G09RevD.01|State=1-A1|HF=-56.90586 44|RMSD=8.296e-019|RMSF=1.199e-004|ZeroPoint=0.0496259|Thermal=0.05247 72|Dipole=0.,0.,0.|DipoleDeriv=0.3072714,-0.0302584,0.,-0.0302584,0.38 21607,0.,0.,0.,0.2965738,0.3072725,0.0151298,0.0262058,0.0151298,0.317 97,0.0370595,0.0262058,0.0370595,0.3607635,0.3072724,0.0151298,-0.0262 057,0.0151298,0.3179701,-0.0370596,-0.0262057,-0.0370596,0.3607635,0.3 928583,-0.0000012,0.,-0.0000012,0.2965738,0.,0.,0.,0.2965738,-0.314674 6,0.,0.,0.,-0.3146746,0.,0.,0.,-0.3146746|Polar=7.4631093,0.,7.4631093 ,0.,0.,7.4631093|PG=TD [O(N1),4C3(H1)]|NImag=0||0.09709789,-0.11695372 ,0.38655791,-0.00000011,0.00000031,0.05575010,0.00554520,0.00490023,0. 01377441,0.09710231,-0.01437976,-0.01191566,-0.02969317,0.05847917,0.1 3844975,0.00264349,0.00179099,0.00419339,0.10128988,0.14324138,0.30385 383,0.00554517,0.00490024,-0.01377440,0.00554553,0.00947918,-0.0111315 0,0.09710196,-0.01437970,-0.01191569,0.02969317,0.00947913,0.01224779, -0.01574188,0.05847905,0.13845010,-0.00264351,-0.00179102,0.00419345,0 .01113146,0.01574190,-0.01997039,-0.10128944,-0.14324169,0.30385383,-0 .00699624,-0.00093221,0.,-0.00699693,0.00046628,0.00080750,-0.00699688 ,0.00046627,-0.00080748,0.42790570,0.03762772,0.00597658,-0.00000003,- 0.01881366,0.00062641,0.00308931,-0.01881371,0.00062642,-0.00308928,-0 .00000451,0.05575010,0.00000003,0.,-0.00115741,-0.03258639,0.00308970, 0.00419345,0.03258638,-0.00308970,0.00419339,-0.00000033,0.,0.05575010 ,-0.10119203,0.10808546,0.00000010,-0.10119612,-0.05404487,-0.09360936 ,-0.10119579,-0.05404475,0.09360896,-0.40691565,0.00000416,0.00000030, 0.71049958,0.10808546,-0.36870314,-0.00000028,-0.05404487,-0.13940830, -0.13237980,-0.05404475,-0.13940862,0.13238009,0.00000416,-0.06297952, 0.,0.,0.71049958,0.00000010,-0.00000028,-0.06297952,-0.09360936,-0.132 37980,-0.29227027,0.09360896,0.13238009,-0.29227027,0.00000030,0.,-0.0 6297952,0.,0.,0.71049958||0.00007740,-0.00021893,0.,0.00007741,0.00010 946,0.00018960,0.00007741,0.00010947,-0.00018960,-0.00023221,0.,0.,0., 0.,0.|||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 11:50:02 2018.