Default is to use a total of   4 processors:
                                4 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=      4588.
  
 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
                01-Mar-2017 
 ******************************************
 %chk=\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk
 Default route:  MaxDisk=10GB
 ----------------------------------------------------------------------
 # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine 
 pop=(full,nbo)
 ----------------------------------------------------------------------
 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=3,28=1,40=1/1,7;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=4/3(-5);
 2/9=110/2;
 6/7=3,19=2,28=1,40=1/1,7;
 99/9=1/99;
 ----------------
 nh3 optimization
 ----------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 N                     0.        0.       -0.13 
 H                     0.       -1.22565   0.30333 
 H                    -1.06145   0.61283   0.30333 
 H                     1.06145   0.61283   0.30333 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.3            estimate D2E/DX2                !
 ! R2    R(1,3)                  1.3            estimate D2E/DX2                !
 ! R3    R(1,4)                  1.3            estimate D2E/DX2                !
 ! A1    A(2,1,3)              109.4712         estimate D2E/DX2                !
 ! A2    A(2,1,4)              109.4712         estimate D2E/DX2                !
 ! A3    A(3,1,4)              109.4712         estimate D2E/DX2                !
 ! D1    D(2,1,4,3)           -120.0            estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=     20 maximum allowed number of steps=    100.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.130000
      2          1           0        0.000000   -1.225652    0.303333
      3          1           0       -1.061446    0.612826    0.303333
      4          1           0        1.061446    0.612826    0.303333
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.300000   0.000000
     3  H    1.300000   2.122891   0.000000
     4  H    1.300000   2.122891   2.122891   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.130000
      2          1           0        0.000000    1.225652   -0.303333
      3          1           0       -1.061446   -0.612826   -0.303333
      4          1           0        1.061446   -0.612826   -0.303333
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    184.5870003    184.5870003    111.2696327
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.2960636629 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  4.89D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
                 (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
                 (E) (E) (A1)
 The electronic state of the initial guess is 1-A1.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993785.
 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) =  -56.4439718831     A.U. after   10 cycles
            NFock= 10  Conv=0.43D-08     -V/T= 2.0222

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
                 (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
                 (E) (E) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -14.37340  -0.75487  -0.38983  -0.38983  -0.24442
 Alpha virt. eigenvalues --   -0.01286   0.07282   0.07282   0.66974   0.73400
 Alpha virt. eigenvalues --    0.73553   0.73553   0.78745   0.78745   1.03815
 Alpha virt. eigenvalues --    1.50150   1.50150   1.71000   1.80099   1.80099
 Alpha virt. eigenvalues --    1.99855   2.17066   2.17066   2.35923   2.46294
 Alpha virt. eigenvalues --    2.46294   2.72578   3.13013   3.13013   3.69004
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                        (A1)--O   (A1)--O   (E)--O    (E)--O    (A1)--O
     Eigenvalues --   -14.37340  -0.75487  -0.38983  -0.38983  -0.24442
   1 1   N  1S          0.99298  -0.20622   0.00000   0.00000  -0.07456
   2        2S          0.03368   0.44543   0.00000   0.00000   0.15885
   3        2PX         0.00000   0.00000   0.44473   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.44473   0.00000
   5        2PZ        -0.00136  -0.07872   0.00000   0.00000   0.54559
   6        3S          0.00293   0.49064   0.00000   0.00000   0.35776
   7        3PX         0.00000   0.00000   0.25080   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.25080   0.00000
   9        3PZ         0.00054  -0.04665   0.00000   0.00000   0.42821
  10        4XX        -0.00784  -0.00240   0.00000  -0.01106  -0.00130
  11        4YY        -0.00784  -0.00240   0.00000   0.01106  -0.00130
  12        4ZZ        -0.00776  -0.01288   0.00000   0.00000  -0.03060
  13        4XY         0.00000   0.00000  -0.01277   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.02306   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.02306   0.00000
  16 2   H  1S          0.00021   0.10053   0.00000   0.26133  -0.08810
  17        2S         -0.00017   0.03280   0.00000   0.26594  -0.13661
  18        3PX         0.00000   0.00000   0.00780   0.00000   0.00000
  19        3PY        -0.00014  -0.01273   0.00000  -0.01332   0.00405
  20        3PZ         0.00002   0.00401   0.00000   0.00601   0.01133
  21 3   H  1S          0.00021   0.10053  -0.22632  -0.13067  -0.08810
  22        2S         -0.00017   0.03280  -0.23031  -0.13297  -0.13661
  23        3PX         0.00012   0.01103  -0.00804  -0.00915  -0.00351
  24        3PY         0.00007   0.00637  -0.00915   0.00252  -0.00203
  25        3PZ         0.00002   0.00401  -0.00520  -0.00300   0.01133
  26 4   H  1S          0.00021   0.10053   0.22632  -0.13067  -0.08810
  27        2S         -0.00017   0.03280   0.23031  -0.13297  -0.13661
  28        3PX        -0.00012  -0.01103  -0.00804   0.00915   0.00351
  29        3PY         0.00007   0.00637   0.00915   0.00252  -0.00203
  30        3PZ         0.00002   0.00401   0.00520  -0.00300   0.01133
                           6         7         8         9        10
                        (A1)--V   (E)--V    (E)--V    (A1)--V   (A1)--V
     Eigenvalues --    -0.01286   0.07282   0.07282   0.66974   0.73400
   1 1   N  1S         -0.11667   0.00000   0.00000   0.01107   0.02739
   2        2S          0.20885   0.00000   0.00000  -0.23727  -0.45688
   3        2PX         0.00000   0.00000   0.48588   0.00000   0.00000
   4        2PY         0.00000  -0.48588   0.00000   0.00000   0.00000
   5        2PZ        -0.28806   0.00000   0.00000   0.66939  -0.70610
   6        3S          1.02183   0.00000   0.00000   0.79789   0.80903
   7        3PX         0.00000   0.00000   0.74037   0.00000   0.00000
   8        3PY         0.00000  -0.74037   0.00000   0.00000   0.00000
   9        3PZ        -0.39079   0.00000   0.00000  -0.72970   0.77243
  10        4XX        -0.03197  -0.01169   0.00000   0.03830  -0.02784
  11        4YY        -0.03197   0.01169   0.00000   0.03830  -0.02784
  12        4ZZ        -0.01268   0.00000   0.00000  -0.07975  -0.13815
  13        4XY         0.00000   0.00000   0.01349   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.00665   0.00000   0.00000
  15        4YZ         0.00000   0.00665   0.00000   0.00000   0.00000
  16 2   H  1S         -0.13822   0.17675   0.00000   0.51660   0.42315
  17        2S         -0.63893   1.00734   0.00000  -0.64215  -0.37941
  18        3PX         0.00000   0.00000   0.01067   0.00000   0.00000
  19        3PY        -0.00950   0.01344   0.00000   0.03673   0.01148
  20        3PZ        -0.00165  -0.00875   0.00000  -0.00963   0.03507
  21 3   H  1S         -0.13822  -0.08838   0.15307   0.51660   0.42315
  22        2S         -0.63893  -0.50367   0.87238  -0.64215  -0.37941
  23        3PX         0.00823   0.01044  -0.00741  -0.03181  -0.00994
  24        3PY         0.00475  -0.00464  -0.01044  -0.01837  -0.00574
  25        3PZ        -0.00165   0.00437  -0.00757  -0.00963   0.03507
  26 4   H  1S         -0.13822  -0.08838  -0.15307   0.51660   0.42315
  27        2S         -0.63893  -0.50367  -0.87238  -0.64215  -0.37941
  28        3PX        -0.00823  -0.01044  -0.00741   0.03181   0.00994
  29        3PY         0.00475  -0.00464   0.01044  -0.01837  -0.00574
  30        3PZ        -0.00165   0.00437   0.00757  -0.00963   0.03507
                          11        12        13        14        15
                        (E)--V    (E)--V    (E)--V    (E)--V    (A1)--V
     Eigenvalues --     0.73553   0.73553   0.78745   0.78745   1.03815
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000  -0.05201
   2        2S          0.00000   0.00000   0.00000   0.00000  -1.46176
   3        2PX        -0.17850   0.00000  -0.96101   0.00000   0.00000
   4        2PY         0.00000   0.17850   0.00000  -0.96101   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.19280
   6        3S          0.00000   0.00000   0.00000   0.00000   2.99357
   7        3PX         0.21098   0.00000   1.56539   0.00000   0.00000
   8        3PY         0.00000  -0.21098   0.00000   1.56539   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000  -0.52117
  10        4XX         0.00000   0.15016   0.00000   0.05868  -0.37083
  11        4YY         0.00000  -0.15016   0.00000  -0.05868  -0.37083
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.13331
  13        4XY        -0.17339   0.00000   0.06775   0.00000   0.00000
  14        4XZ        -0.10242   0.00000   0.03148   0.00000   0.00000
  15        4YZ         0.00000   0.10242   0.00000   0.03148   0.00000
  16 2   H  1S          0.00000  -0.96748   0.00000  -0.08844  -0.25789
  17        2S          0.00000   1.15367   0.00000  -0.70304  -0.47146
  18        3PX        -0.05462   0.00000   0.06511   0.00000   0.00000
  19        3PY         0.00000   0.01506   0.00000   0.09512   0.00821
  20        3PZ         0.00000   0.01255   0.00000  -0.01365  -0.06463
  21 3   H  1S         -0.83786   0.48374   0.07659   0.04422  -0.25789
  22        2S          0.99911  -0.57684   0.60885   0.35152  -0.47146
  23        3PX        -0.02495  -0.01713   0.08762   0.01299  -0.00711
  24        3PY         0.01713   0.04473   0.01299   0.07261  -0.00410
  25        3PZ         0.01087  -0.00627   0.01182   0.00682  -0.06463
  26 4   H  1S          0.83786   0.48374  -0.07659   0.04422  -0.25789
  27        2S         -0.99911  -0.57684  -0.60885   0.35152  -0.47146
  28        3PX        -0.02495   0.01713   0.08762  -0.01299   0.00711
  29        3PY        -0.01713   0.04473  -0.01299   0.07261  -0.00410
  30        3PZ        -0.01087  -0.00627  -0.01182   0.00682  -0.06463
                          16        17        18        19        20
                        (E)--V    (E)--V    (A1)--V   (E)--V    (E)--V
     Eigenvalues --     1.50150   1.50150   1.71000   1.80099   1.80099
   1 1   N  1S          0.00000   0.00000  -0.01181   0.00000   0.00000
   2        2S          0.00000   0.00000   0.37450   0.00000   0.00000
   3        2PX         0.00000  -0.05033   0.00000   0.27622   0.00000
   4        2PY        -0.05033   0.00000   0.00000   0.00000   0.27622
   5        2PZ         0.00000   0.00000  -0.12494   0.00000   0.00000
   6        3S          0.00000   0.00000  -0.45258   0.00000   0.00000
   7        3PX         0.00000   0.15556   0.00000  -0.28830   0.00000
   8        3PY         0.15556   0.00000   0.00000   0.00000  -0.28830
   9        3PZ         0.00000   0.00000   0.29186   0.00000   0.00000
  10        4XX        -0.39801   0.00000  -0.36987   0.00000   0.44076
  11        4YY         0.39801   0.00000  -0.36987   0.00000  -0.44076
  12        4ZZ         0.00000   0.00000   0.80437   0.00000   0.00000
  13        4XY         0.00000  -0.45958   0.00000   0.50895   0.00000
  14        4XZ         0.00000   0.60106   0.00000   0.42887   0.00000
  15        4YZ         0.60106   0.00000   0.00000   0.00000   0.42887
  16 2   H  1S         -0.07747   0.00000   0.22619   0.00000   0.46761
  17        2S         -0.01044   0.00000  -0.00973   0.00000  -0.24375
  18        3PX         0.00000  -0.26121   0.00000   0.13012   0.00000
  19        3PY         0.08815   0.00000   0.08445   0.00000   0.41735
  20        3PZ         0.31259   0.00000  -0.24333   0.00000   0.00027
  21 3   H  1S          0.03874   0.06710   0.22619  -0.40496  -0.23380
  22        2S          0.00522   0.00904  -0.00973   0.21110   0.12188
  23        3PX         0.15128   0.00081  -0.07313   0.34554   0.12438
  24        3PY        -0.17387   0.15128  -0.04222   0.12438   0.20192
  25        3PZ        -0.15630  -0.27071  -0.24333  -0.00023  -0.00013
  26 4   H  1S          0.03874  -0.06710   0.22619   0.40496  -0.23380
  27        2S          0.00522  -0.00904  -0.00973  -0.21110   0.12188
  28        3PX        -0.15128   0.00081   0.07313   0.34554  -0.12438
  29        3PY        -0.17387  -0.15128  -0.04222  -0.12438   0.20192
  30        3PZ        -0.15630   0.27071  -0.24333   0.00023  -0.00013
                          21        22        23        24        25
                        (A2)--V   (E)--V    (E)--V    (A1)--V   (E)--V
     Eigenvalues --     1.99855   2.17066   2.17066   2.35923   2.46294
   1 1   N  1S          0.00000   0.00000   0.00000  -0.02005   0.00000
   2        2S          0.00000   0.00000   0.00000  -0.12241   0.00000
   3        2PX         0.00000   0.00000  -0.06924   0.00000   0.00000
   4        2PY         0.00000   0.06924   0.00000   0.00000   0.08479
   5        2PZ         0.00000   0.00000   0.00000   0.10145   0.00000
   6        3S          0.00000   0.00000   0.00000   0.42359   0.00000
   7        3PX         0.00000   0.00000   0.39081   0.00000   0.00000
   8        3PY         0.00000  -0.39081   0.00000   0.00000  -0.31402
   9        3PZ         0.00000   0.00000   0.00000  -0.43577   0.00000
  10        4XX         0.00000  -0.04193   0.00000  -0.22945  -0.42474
  11        4YY         0.00000   0.04193   0.00000  -0.22945   0.42474
  12        4ZZ         0.00000   0.00000   0.00000   0.40563   0.00000
  13        4XY         0.00000   0.00000   0.04842   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.33660   0.00000   0.00000
  15        4YZ         0.00000  -0.33660   0.00000   0.00000   0.43869
  16 2   H  1S          0.00000   0.00706   0.00000  -0.02756   0.02838
  17        2S          0.00000   0.17940   0.00000  -0.12049   0.11765
  18        3PX         0.57776   0.00000  -0.43070   0.00000   0.00000
  19        3PY         0.00000   0.13695   0.00000   0.28319  -0.13124
  20        3PZ         0.00000   0.66510   0.00000   0.50480  -0.30600
  21 3   H  1S          0.00000  -0.00353   0.00612  -0.02756  -0.01419
  22        2S          0.00000  -0.08970   0.15537  -0.12049  -0.05883
  23        3PX        -0.28888  -0.12720  -0.21039  -0.24525  -0.34902
  24        3PY         0.50035   0.35727   0.12720  -0.14159   0.47328
  25        3PZ         0.00000  -0.33255   0.57599   0.50480   0.15300
  26 4   H  1S          0.00000  -0.00353  -0.00612  -0.02756  -0.01419
  27        2S          0.00000  -0.08970  -0.15537  -0.12049  -0.05883
  28        3PX        -0.28888   0.12720  -0.21039   0.24525   0.34902
  29        3PY        -0.50035   0.35727  -0.12720  -0.14159   0.47328
  30        3PZ         0.00000  -0.33255  -0.57599   0.50480   0.15300
                          26        27        28        29        30
                        (E)--V    (A1)--V   (E)--V    (E)--V    (A1)--V
     Eigenvalues --     2.46294   2.72578   3.13013   3.13013   3.69004
   1 1   N  1S          0.00000  -0.20189   0.00000   0.00000  -0.39791
   2        2S          0.00000  -0.01450   0.00000   0.00000   1.37386
   3        2PX         0.08479   0.00000   0.00000   0.11257   0.00000
   4        2PY         0.00000   0.00000   0.11257   0.00000   0.00000
   5        2PZ         0.00000  -0.06236   0.00000   0.00000   0.09476
   6        3S          0.00000   2.04796   0.00000   0.00000   1.87070
   7        3PX        -0.31402   0.00000   0.00000   0.83305   0.00000
   8        3PY         0.00000   0.00000   0.83305   0.00000   0.00000
   9        3PZ         0.00000  -0.40329   0.00000   0.00000  -0.08107
  10        4XX         0.00000  -0.12682  -0.65952   0.00000  -1.46581
  11        4YY         0.00000  -0.12682   0.65952   0.00000  -1.46581
  12        4ZZ         0.00000  -0.92512   0.00000   0.00000  -1.27548
  13        4XY        -0.49044   0.00000   0.00000  -0.76154   0.00000
  14        4XZ         0.43869   0.00000   0.00000  -0.56567   0.00000
  15        4YZ         0.00000   0.00000  -0.56567   0.00000   0.00000
  16 2   H  1S          0.00000  -0.16226  -0.35650   0.00000   0.09256
  17        2S          0.00000  -0.43911  -0.50299   0.00000  -0.19599
  18        3PX         0.67479   0.00000   0.00000  -0.06488   0.00000
  19        3PY         0.00000   0.58336   0.87206   0.00000  -0.26296
  20        3PZ         0.00000  -0.20744  -0.32089   0.00000   0.11731
  21 3   H  1S         -0.02458  -0.16226   0.17825   0.30874   0.09256
  22        2S         -0.10189  -0.43911   0.25149   0.43560  -0.19599
  23        3PX         0.07027  -0.50520   0.40571   0.63783   0.22773
  24        3PY        -0.34902  -0.29168   0.16936   0.40571   0.13148
  25        3PZ         0.26500  -0.20744   0.16044   0.27790   0.11731
  26 4   H  1S          0.02458  -0.16226   0.17825  -0.30874   0.09256
  27        2S          0.10189  -0.43911   0.25149  -0.43560  -0.19599
  28        3PX         0.07027   0.50520  -0.40571   0.63783  -0.22773
  29        3PY         0.34902  -0.29168   0.16936  -0.40571   0.13148
  30        3PZ        -0.26500  -0.20744   0.16044  -0.27790   0.11731
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.06821
   2        2S         -0.14051   0.44954
   3        2PX         0.00000   0.00000   0.39558
   4        2PY         0.00000   0.00000   0.00000   0.39558
   5        2PZ        -0.05159   0.10311   0.00000   0.00000   0.60772
   6        3S         -0.24989   0.55094   0.00000   0.00000   0.31312
   7        3PX         0.00000   0.00000   0.22308   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.22308   0.00000
   9        3PZ        -0.04354   0.09451   0.00000   0.00000   0.47459
  10        4XX        -0.01438  -0.00308   0.00000  -0.00984  -0.00102
  11        4YY        -0.01438  -0.00308   0.00000   0.00984  -0.00102
  12        4ZZ        -0.00553  -0.02172   0.00000   0.00000  -0.03134
  13        4XY         0.00000   0.00000  -0.01136   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.02051   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.02051   0.00000
  16 2   H  1S         -0.02791   0.06158   0.00000   0.23245  -0.11196
  17        2S          0.00650  -0.01419   0.00000   0.23654  -0.15423
  18        3PX         0.00000   0.00000   0.00693   0.00000   0.00000
  19        3PY         0.00436  -0.01007   0.00000  -0.01185   0.00643
  20        3PZ        -0.00330   0.00717   0.00000   0.00534   0.01174
  21 3   H  1S         -0.02791   0.06158  -0.20130  -0.11622  -0.11196
  22        2S          0.00650  -0.01419  -0.20485  -0.11827  -0.15423
  23        3PX        -0.00378   0.00872  -0.00715  -0.00813  -0.00556
  24        3PY        -0.00218   0.00503  -0.00813   0.00224  -0.00321
  25        3PZ        -0.00330   0.00717  -0.00463  -0.00267   0.01174
  26 4   H  1S         -0.02791   0.06158   0.20130  -0.11622  -0.11196
  27        2S          0.00650  -0.01419   0.20485  -0.11827  -0.15423
  28        3PX         0.00378  -0.00872  -0.00715   0.00813   0.00556
  29        3PY        -0.00218   0.00503   0.00813   0.00224  -0.00321
  30        3PZ        -0.00330   0.00717   0.00463  -0.00267   0.01174
                           6         7         8         9        10
   6        3S          0.73744
   7        3PX         0.00000   0.12580
   8        3PY         0.00000   0.00000   0.12580
   9        3PZ         0.26061   0.00000   0.00000   0.37107
  10        4XX        -0.00333   0.00000  -0.00555  -0.00090   0.00038
  11        4YY        -0.00333   0.00000   0.00555  -0.00090  -0.00011
  12        4ZZ        -0.03459   0.00000   0.00000  -0.02501   0.00026
  13        4XY         0.00000  -0.00641   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01157   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01157   0.00000   0.00051
  16 2   H  1S          0.03561   0.00000   0.13109  -0.08483  -0.00604
  17        2S         -0.06556   0.00000   0.13340  -0.12005  -0.00568
  18        3PX         0.00000   0.00391   0.00000   0.00000   0.00000
  19        3PY        -0.00960   0.00000  -0.00668   0.00466   0.00035
  20        3PZ         0.01204   0.00000   0.00301   0.00933  -0.00018
  21 3   H  1S          0.03561  -0.11352  -0.06554  -0.08483   0.00263
  22        2S         -0.06556  -0.11552  -0.06670  -0.12005   0.00314
  23        3PX         0.00831  -0.00403  -0.00459  -0.00403   0.00016
  24        3PY         0.00480  -0.00459   0.00126  -0.00233  -0.00008
  25        3PZ         0.01204  -0.00261  -0.00151   0.00933   0.00002
  26 4   H  1S          0.03561   0.11352  -0.06554  -0.08483   0.00263
  27        2S         -0.06556   0.11552  -0.06670  -0.12005   0.00314
  28        3PX        -0.00831  -0.00403   0.00459   0.00403  -0.00016
  29        3PY         0.00480   0.00459   0.00126  -0.00233  -0.00008
  30        3PZ         0.01204   0.00261  -0.00151   0.00933   0.00002
                          11        12        13        14        15
  11        4YY         0.00038
  12        4ZZ         0.00026   0.00233
  13        4XY         0.00000   0.00000   0.00033
  14        4XZ         0.00000   0.00000   0.00059   0.00106
  15        4YZ        -0.00051   0.00000   0.00000   0.00000   0.00106
  16 2   H  1S          0.00552   0.00280   0.00000   0.00000  -0.01205
  17        2S          0.00608   0.00752   0.00000   0.00000  -0.01227
  18        3PX         0.00000   0.00000  -0.00020  -0.00036   0.00000
  19        3PY        -0.00024   0.00008   0.00000   0.00000   0.00061
  20        3PZ         0.00008  -0.00080   0.00000   0.00000  -0.00028
  21 3   H  1S         -0.00315   0.00280   0.00578   0.01044   0.00603
  22        2S         -0.00274   0.00752   0.00588   0.01062   0.00613
  23        3PX        -0.00025  -0.00007   0.00021   0.00037   0.00042
  24        3PY         0.00003  -0.00004   0.00023   0.00042  -0.00012
  25        3PZ        -0.00012  -0.00080   0.00013   0.00024   0.00014
  26 4   H  1S         -0.00315   0.00280  -0.00578  -0.01044   0.00603
  27        2S         -0.00274   0.00752  -0.00588  -0.01062   0.00613
  28        3PX         0.00025   0.00007   0.00021   0.00037  -0.00042
  29        3PY         0.00003  -0.00004  -0.00023  -0.00042  -0.00012
  30        3PZ        -0.00012  -0.00080  -0.00013  -0.00024   0.00014
                          16        17        18        19        20
  16 2   H  1S          0.17232
  17        2S          0.16966   0.18092
  18        3PX         0.00000   0.00000   0.00012
  19        3PY        -0.01024  -0.00903   0.00000   0.00071
  20        3PZ         0.00195   0.00036   0.00000  -0.00017   0.00036
  21 3   H  1S         -0.03256  -0.03883  -0.00353   0.00021  -0.00276
  22        2S         -0.03883  -0.03125  -0.00359   0.00160  -0.00443
  23        3PX        -0.00194  -0.00318  -0.00013  -0.00007  -0.00010
  24        3PY         0.00295   0.00231  -0.00014  -0.00025   0.00004
  25        3PZ        -0.00276  -0.00443  -0.00008   0.00007   0.00025
  26 4   H  1S         -0.03256  -0.03883   0.00353   0.00021  -0.00276
  27        2S         -0.03883  -0.03125   0.00359   0.00160  -0.00443
  28        3PX         0.00194   0.00318  -0.00013   0.00007   0.00010
  29        3PY         0.00295   0.00231   0.00014  -0.00025   0.00004
  30        3PZ        -0.00276  -0.00443   0.00008   0.00007   0.00025
                          21        22        23        24        25
  21 3   H  1S          0.17232
  22        2S          0.16966   0.18092
  23        3PX         0.00887   0.00782   0.00056
  24        3PY         0.00512   0.00451   0.00026   0.00027
  25        3PZ         0.00195   0.00036   0.00015   0.00009   0.00036
  26 4   H  1S         -0.03256  -0.03883   0.00158  -0.00316  -0.00276
  27        2S         -0.03883  -0.03125   0.00041  -0.00391  -0.00443
  28        3PX        -0.00158  -0.00041  -0.00031   0.00004   0.00002
  29        3PY        -0.00316  -0.00391  -0.00004  -0.00007  -0.00011
  30        3PZ        -0.00276  -0.00443  -0.00002  -0.00011   0.00025
                          26        27        28        29        30
  26 4   H  1S          0.17232
  27        2S          0.16966   0.18092
  28        3PX        -0.00887  -0.00782   0.00056
  29        3PY         0.00512   0.00451  -0.00026   0.00027
  30        3PZ         0.00195   0.00036  -0.00015   0.00009   0.00036
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.06821
   2        2S         -0.03122   0.44954
   3        2PX         0.00000   0.00000   0.39558
   4        2PY         0.00000   0.00000   0.00000   0.39558
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.60772
   6        3S         -0.04295   0.42726   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11584   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11584   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.24645
  10        4XX        -0.00073  -0.00196   0.00000   0.00000   0.00000
  11        4YY        -0.00073  -0.00196   0.00000   0.00000   0.00000
  12        4ZZ        -0.00028  -0.01382   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   H  1S         -0.00024   0.00692   0.00000   0.03643   0.00620
  17        2S          0.00036  -0.00441   0.00000   0.04045   0.00932
  18        3PX         0.00000   0.00000   0.00034   0.00000   0.00000
  19        3PY        -0.00003   0.00141   0.00000   0.00231   0.00055
  20        3PZ        -0.00001   0.00036   0.00000   0.00046   0.00021
  21 3   H  1S         -0.00024   0.00692   0.02732   0.00911   0.00620
  22        2S          0.00036  -0.00441   0.03034   0.01011   0.00932
  23        3PX        -0.00002   0.00106   0.00096   0.00086   0.00042
  24        3PY        -0.00001   0.00035   0.00086  -0.00003   0.00014
  25        3PZ        -0.00001   0.00036   0.00035   0.00012   0.00021
  26 4   H  1S         -0.00024   0.00692   0.02732   0.00911   0.00620
  27        2S          0.00036  -0.00441   0.03034   0.01011   0.00932
  28        3PX        -0.00002   0.00106   0.00096   0.00086   0.00042
  29        3PY        -0.00001   0.00035   0.00086  -0.00003   0.00014
  30        3PZ        -0.00001   0.00036   0.00035   0.00012   0.00021
                           6         7         8         9        10
   6        3S          0.73744
   7        3PX         0.00000   0.12580
   8        3PY         0.00000   0.00000   0.12580
   9        3PZ         0.00000   0.00000   0.00000   0.37107
  10        4XX        -0.00223   0.00000   0.00000   0.00000   0.00038
  11        4YY        -0.00223   0.00000   0.00000   0.00000  -0.00004
  12        4ZZ        -0.02318   0.00000   0.00000   0.00000   0.00009
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   H  1S          0.00987   0.00000   0.05956   0.01363  -0.00037
  17        2S         -0.03719   0.00000   0.06974   0.02219  -0.00157
  18        3PX         0.00000   0.00062   0.00000   0.00000   0.00000
  19        3PY         0.00163   0.00000   0.00096   0.00050  -0.00002
  20        3PZ         0.00072   0.00000   0.00032   0.00113   0.00000
  21 3   H  1S          0.00987   0.04467   0.01489   0.01363   0.00058
  22        2S         -0.03719   0.05230   0.01743   0.02219   0.00106
  23        3PX         0.00122   0.00028   0.00060   0.00037   0.00003
  24        3PY         0.00041   0.00060   0.00011   0.00012  -0.00001
  25        3PZ         0.00072   0.00024   0.00008   0.00113   0.00000
  26 4   H  1S          0.00987   0.04467   0.01489   0.01363   0.00058
  27        2S         -0.03719   0.05230   0.01743   0.02219   0.00106
  28        3PX         0.00122   0.00028   0.00060   0.00037   0.00003
  29        3PY         0.00041   0.00060   0.00011   0.00012  -0.00001
  30        3PZ         0.00072   0.00024   0.00008   0.00113   0.00000
                          11        12        13        14        15
  11        4YY         0.00038
  12        4ZZ         0.00009   0.00233
  13        4XY         0.00000   0.00000   0.00033
  14        4XZ         0.00000   0.00000   0.00000   0.00106
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00106
  16 2   H  1S          0.00150   0.00025   0.00000   0.00000   0.00155
  17        2S          0.00217   0.00215   0.00000   0.00000   0.00060
  18        3PX         0.00000   0.00000  -0.00003   0.00002   0.00000
  19        3PY         0.00007  -0.00001   0.00000   0.00000   0.00012
  20        3PZ         0.00001   0.00002   0.00000   0.00000  -0.00001
  21 3   H  1S         -0.00036   0.00025   0.00091   0.00116   0.00039
  22        2S         -0.00081   0.00215   0.00035   0.00045   0.00015
  23        3PX        -0.00003  -0.00001   0.00004   0.00005   0.00005
  24        3PY         0.00000   0.00000   0.00001   0.00005   0.00000
  25        3PZ        -0.00001   0.00002   0.00001  -0.00001   0.00000
  26 4   H  1S         -0.00036   0.00025   0.00091   0.00116   0.00039
  27        2S         -0.00081   0.00215   0.00035   0.00045   0.00015
  28        3PX        -0.00003  -0.00001   0.00004   0.00005   0.00005
  29        3PY         0.00000   0.00000   0.00001   0.00005   0.00000
  30        3PZ        -0.00001   0.00002   0.00001  -0.00001   0.00000
                          16        17        18        19        20
  16 2   H  1S          0.17232
  17        2S          0.11169   0.18092
  18        3PX         0.00000   0.00000   0.00012
  19        3PY         0.00000   0.00000   0.00000   0.00071
  20        3PZ         0.00000   0.00000   0.00000   0.00000   0.00036
  21 3   H  1S         -0.00013  -0.00310   0.00001   0.00000   0.00000
  22        2S         -0.00310  -0.00853   0.00011  -0.00008   0.00000
  23        3PX         0.00000  -0.00010   0.00000   0.00000   0.00000
  24        3PY         0.00001   0.00012   0.00000   0.00000   0.00000
  25        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  26 4   H  1S         -0.00013  -0.00310   0.00001   0.00000   0.00000
  27        2S         -0.00310  -0.00853   0.00011  -0.00008   0.00000
  28        3PX         0.00000  -0.00010   0.00000   0.00000   0.00000
  29        3PY         0.00001   0.00012   0.00000   0.00000   0.00000
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21 3   H  1S          0.17232
  22        2S          0.11169   0.18092
  23        3PX         0.00000   0.00000   0.00056
  24        3PY         0.00000   0.00000   0.00000   0.00027
  25        3PZ         0.00000   0.00000   0.00000   0.00000   0.00036
  26 4   H  1S         -0.00013  -0.00310   0.00001   0.00000   0.00000
  27        2S         -0.00310  -0.00853   0.00002   0.00000   0.00000
  28        3PX         0.00001   0.00002   0.00000   0.00000   0.00000
  29        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26 4   H  1S          0.17232
  27        2S          0.11169   0.18092
  28        3PX         0.00000   0.00000   0.00056
  29        3PY         0.00000   0.00000   0.00000   0.00027
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00036
     Gross orbital populations:
                           1
   1 1   N  1S          1.99252
   2        2S          0.84067
   3        2PX         0.63141
   4        2PY         0.63141
   5        2PZ         0.90305
   6        3S          1.01917
   7        3PX         0.43846
   8        3PY         0.43846
   9        3PZ         0.72987
  10        4XX        -0.00315
  11        4YY        -0.00315
  12        4ZZ        -0.02757
  13        4XY         0.00295
  14        4XZ         0.00448
  15        4YZ         0.00448
  16 2   H  1S          0.41286
  17        2S          0.37320
  18        3PX         0.00130
  19        3PY         0.00805
  20        3PZ         0.00356
  21 3   H  1S          0.41286
  22        2S          0.37320
  23        3PX         0.00636
  24        3PY         0.00299
  25        3PZ         0.00356
  26 4   H  1S          0.41286
  27        2S          0.37320
  28        3PX         0.00636
  29        3PY         0.00299
  30        3PZ         0.00356
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.850794   0.250760   0.250760   0.250760
     2  H    0.250760   0.577813  -0.014799  -0.014799
     3  H    0.250760  -0.014799   0.577813  -0.014799
     4  H    0.250760  -0.014799  -0.014799   0.577813
 Mulliken charges:
               1
     1  N   -0.603074
     2  H    0.201025
     3  H    0.201025
     4  H    0.201025
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 Electronic spatial extent (au):  <R**2>=             33.5974
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.5008  Tot=              1.5008
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.0801   YY=             -6.0801   ZZ=             -9.4890
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              1.1363   YY=              1.1363   ZZ=             -2.2726
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              1.7433  ZZZ=             -0.6886  XYY=              0.0000
  XXY=             -1.7433  XXZ=             -0.8503  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.8503  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=            -14.3995 YYYY=            -14.3995 ZZZZ=            -11.3160 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.6554 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -4.7998 XXZZ=             -4.6054 YYZZ=             -4.6054
 XXYZ=              0.6554 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 9.296063662912D+00 E-N=-1.498729313603D+02  KE= 5.521577220675D+01
 Symmetry A'   KE= 5.300907535030D+01
 Symmetry A"   KE= 2.206696856451D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         (A1)--O         -14.373400         21.973918
   2         (A1)--O          -0.754874          1.844370
   3         (E)--O           -0.389831          1.103348
   4         (E)--O           -0.389831          1.103348
   5         (A1)--O          -0.244425          1.582901
   6         (A1)--V          -0.012856          1.227495
   7         (E)--V            0.072815          1.307561
   8         (E)--V            0.072815          1.307561
   9         (A1)--V           0.669741          2.332543
  10         (A1)--V           0.734000          2.340885
  11         (E)--V            0.735530          1.853598
  12         (E)--V            0.735530          1.853598
  13         (E)--V            0.787454          2.631462
  14         (E)--V            0.787454          2.631462
  15         (A1)--V           1.038153          2.035396
  16         (E)--V            1.501497          2.439321
  17         (E)--V            1.501497          2.439321
  18         (A1)--V           1.709999          2.770309
  19         (E)--V            1.800993          2.936298
  20         (E)--V            1.800993          2.936298
  21         (A2)--V           1.998554          2.762356
  22         (E)--V            2.170663          2.964441
  23         (E)--V            2.170663          2.964441
  24         (A1)--V           2.359233          3.183245
  25         (E)--V            2.462935          3.372199
  26         (E)--V            2.462935          3.372199
  27         (A1)--V           2.725781          4.284831
  28         (E)--V            3.130125          4.244114
  29         (E)--V            3.130125          4.244114
  30         (A1)--V           3.690040          8.808469
 Total kinetic energy from orbitals= 5.521577220675D+01
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: nh3 optimization                                                

 Storage needed:      2904 in NPA,      3721 in NBO ( 268435344 available)

 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99989     -14.28388
     2    N    1  S      Val( 2S)     1.72474      -0.67311
     3    N    1  S      Ryd( 3S)     0.00122       1.07696
     4    N    1  S      Ryd( 4S)     0.00000       3.56395
     5    N    1  px     Val( 2p)     1.31331      -0.20292
     6    N    1  px     Ryd( 3p)     0.00012       0.82214
     7    N    1  py     Val( 2p)     1.31331      -0.20292
     8    N    1  py     Ryd( 3p)     0.00012       0.82214
     9    N    1  pz     Val( 2p)     1.72087      -0.21258
    10    N    1  pz     Ryd( 3p)     0.00043       0.72200
    11    N    1  dxy    Ryd( 3d)     0.00038       2.12174
    12    N    1  dxz    Ryd( 3d)     0.00120       1.97304
    13    N    1  dyz    Ryd( 3d)     0.00120       1.97304
    14    N    1  dx2y2  Ryd( 3d)     0.00038       2.12174
    15    N    1  dz2    Ryd( 3d)     0.00105       1.91766

    16    H    2  S      Val( 1S)     0.63859      -0.06565
    17    H    2  S      Ryd( 2S)     0.00087       0.70543
    18    H    2  px     Ryd( 2p)     0.00010       2.14200
    19    H    2  py     Ryd( 2p)     0.00063       2.55986
    20    H    2  pz     Ryd( 2p)     0.00040       2.17346

    21    H    3  S      Val( 1S)     0.63859      -0.06565
    22    H    3  S      Ryd( 2S)     0.00087       0.70543
    23    H    3  px     Ryd( 2p)     0.00050       2.45540
    24    H    3  py     Ryd( 2p)     0.00023       2.24647
    25    H    3  pz     Ryd( 2p)     0.00040       2.17346

    26    H    4  S      Val( 1S)     0.63859      -0.06565
    27    H    4  S      Ryd( 2S)     0.00087       0.70543
    28    H    4  px     Ryd( 2p)     0.00050       2.45540
    29    H    4  py     Ryd( 2p)     0.00023       2.24647
    30    H    4  pz     Ryd( 2p)     0.00040       2.17346

 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1   -1.07823      1.99989     6.07222    0.00612     8.07823
      H    2    0.35941      0.00000     0.63859    0.00200     0.64059
      H    3    0.35941      0.00000     0.63859    0.00200     0.64059
      H    4    0.35941      0.00000     0.63859    0.00200     0.64059
 =======================================================================
   * Total *    0.00000      1.99989     7.98800    0.01212    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99989 ( 99.9943% of   2)
   Valence                    7.98800 ( 99.8499% of   8)
   Natural Minimal Basis      9.98788 ( 99.8788% of  10)
   Natural Rydberg Basis      0.01212 (  0.1212% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.72)2p( 4.35)
      H    2            1S( 0.64)
      H    3            1S( 0.64)
      H    4            1S( 0.64)

 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     9.98851   0.01149      1   3   0   1     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99989 ( 99.994% of   2)
   Valence Lewis             7.98862 ( 99.858% of   8)
  ==================       ============================
   Total Lewis               9.98851 ( 99.885% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00732 (  0.073% of  10)
   Rydberg non-Lewis         0.00417 (  0.042% of  10)
  ==================       ============================
   Total non-Lewis           0.01149 (  0.115% of  10)
 --------------------------------------------------------

       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99734) BD ( 1) N   1 - H   2  
                ( 68.08%)   0.8251* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000  0.4074 -0.0128  0.0000  0.0000
                                            0.0000  0.8160  0.0079 -0.4088  0.0085
                                            0.0000  0.0000 -0.0247 -0.0139  0.0004
                ( 31.92%)   0.5650* H   2 s( 99.91%)p 0.00(  0.09%)
                                            0.9995  0.0008  0.0000 -0.0300  0.0044
     2. (1.99734) BD ( 1) N   1 - H   3  
                ( 68.08%)   0.8251* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000 -0.4074  0.0128  0.0000  0.7066
                                            0.0068  0.4080  0.0039  0.4088 -0.0085
                                           -0.0121 -0.0214 -0.0123 -0.0070 -0.0004
                ( 31.92%)   0.5650* H   3 s( 99.91%)p 0.00(  0.09%)
                                           -0.9995 -0.0008 -0.0260 -0.0150 -0.0044
     3. (1.99734) BD ( 1) N   1 - H   4  
                ( 68.08%)   0.8251* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000  0.4074 -0.0128  0.0000  0.7066
                                            0.0068 -0.4080 -0.0039 -0.4088  0.0085
                                           -0.0121 -0.0214  0.0123  0.0070  0.0004
                ( 31.92%)   0.5650* H   4 s( 99.91%)p 0.00(  0.09%)
                                            0.9995  0.0008 -0.0260  0.0150  0.0044
     4. (1.99989) CR ( 1) N   1           s(100.00%)
                                            1.0000 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99660) LP ( 1) N   1           s( 50.21%)p 0.99( 49.74%)d 0.00(  0.05%)
                                            0.0001  0.7084  0.0160  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.7052 -0.0073
                                            0.0000  0.0000  0.0000  0.0000 -0.0229
     6. (0.00000) RY*( 1) N   1           s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) N   1           s(100.00%)
     8. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    10. (0.00001) RY*( 5) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    11. (0.00000) RY*( 6) N   1           s(  0.00%)p 1.00(  0.03%)d99.99( 99.97%)
    12. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.09%)d99.99( 99.91%)
    13. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.09%)d99.99( 99.91%)
    14. (0.00000) RY*( 9) N   1           s(  0.00%)p 1.00(  0.03%)d99.99( 99.97%)
    15. (0.00000) RY*(10) N   1           s(  0.02%)p 1.11(  0.03%)d99.99( 99.95%)
    16. (0.00116) RY*( 1) H   2           s( 72.29%)p 0.38( 27.71%)
                                           -0.0067  0.8502  0.0000 -0.1264  0.5110
    17. (0.00012) RY*( 2) H   2           s( 27.04%)p 2.70( 72.96%)
                                            0.0137  0.5198  0.0000  0.3552 -0.7768
    18. (0.00010) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
    19. (0.00000) RY*( 4) H   2           s(  0.76%)p99.99( 99.24%)
    20. (0.00116) RY*( 1) H   3           s( 72.29%)p 0.38( 27.71%)
                                           -0.0067  0.8502  0.1095  0.0632  0.5110
    21. (0.00012) RY*( 2) H   3           s( 27.04%)p 2.70( 72.96%)
                                            0.0137  0.5198 -0.3076 -0.1776 -0.7768
    22. (0.00010) RY*( 3) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000 -0.5000  0.8660  0.0000
    23. (0.00000) RY*( 4) H   3           s(  0.76%)p99.99( 99.24%)
    24. (0.00116) RY*( 1) H   4           s( 72.29%)p 0.38( 27.71%)
                                           -0.0067  0.8502 -0.1095  0.0632  0.5110
    25. (0.00012) RY*( 2) H   4           s( 27.04%)p 2.70( 72.96%)
                                            0.0137  0.5198  0.3076 -0.1776 -0.7768
    26. (0.00010) RY*( 3) H   4           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.5000  0.8660  0.0000
    27. (0.00000) RY*( 4) H   4           s(  0.76%)p99.99( 99.24%)
    28. (0.00244) BD*( 1) N   1 - H   2  
                ( 31.92%)   0.5650* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000 -0.4074  0.0128  0.0000  0.0000
                                            0.0000 -0.8160 -0.0079  0.4088 -0.0085
                                            0.0000  0.0000  0.0247  0.0139 -0.0004
                ( 68.08%)  -0.8251* H   2 s( 99.91%)p 0.00(  0.09%)
                                           -0.9995 -0.0008  0.0000  0.0300 -0.0044
    29. (0.00244) BD*( 1) N   1 - H   3  
                ( 31.92%)   0.5650* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000  0.4074 -0.0128  0.0000 -0.7066
                                           -0.0068 -0.4080 -0.0039 -0.4088  0.0085
                                            0.0121  0.0214  0.0123  0.0070  0.0004
                ( 68.08%)  -0.8251* H   3 s( 99.91%)p 0.00(  0.09%)
                                            0.9995  0.0008  0.0260  0.0150  0.0044
    30. (0.00244) BD*( 1) N   1 - H   4  
                ( 31.92%)   0.5650* N   1 s( 16.61%)p 5.02( 83.31%)d 0.00(  0.08%)
                                            0.0000 -0.4074  0.0128  0.0000 -0.7066
                                           -0.0068  0.4080  0.0039  0.4088 -0.0085
                                            0.0121  0.0214 -0.0123 -0.0070 -0.0004
                ( 68.08%)  -0.8251* H   4 s( 99.91%)p 0.00(  0.09%)
                                           -0.9995 -0.0008  0.0260 -0.0150 -0.0044

 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) N   1 - H   2   109.5   90.0   115.9   90.0   6.4      --     --    --
     2. BD (   1) N   1 - H   3   109.5  210.0   115.9  210.0   6.4      --     --    --
     3. BD (   1) N   1 - H   4   109.5  330.0   115.9  330.0   6.4      --     --    --
     5. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --

 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) N   1 - H   2        / 29. BD*(   1) N   1 - H   3            0.54    0.61    0.016
   1. BD (   1) N   1 - H   2        / 30. BD*(   1) N   1 - H   4            0.54    0.61    0.016
   2. BD (   1) N   1 - H   3        / 28. BD*(   1) N   1 - H   2            0.54    0.61    0.016
   2. BD (   1) N   1 - H   3        / 30. BD*(   1) N   1 - H   4            0.54    0.61    0.016
   3. BD (   1) N   1 - H   4        / 28. BD*(   1) N   1 - H   2            0.54    0.61    0.016
   3. BD (   1) N   1 - H   4        / 29. BD*(   1) N   1 - H   3            0.54    0.61    0.016
   5. LP (   1) N   1                / 16. RY*(   1) H   2                    0.94    1.57    0.034
   5. LP (   1) N   1                / 20. RY*(   1) H   3                    0.94    1.57    0.034
   5. LP (   1) N   1                / 24. RY*(   1) H   4                    0.94    1.57    0.034

 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H3N)
     1. BD (   1) N   1 - H   2          1.99734    -0.47857  29(g),30(g)
     2. BD (   1) N   1 - H   3          1.99734    -0.47857  28(g),30(g)
     3. BD (   1) N   1 - H   4          1.99734    -0.47857  28(g),29(g)
     4. CR (   1) N   1                  1.99989   -14.28365   
     5. LP (   1) N   1                  1.99660    -0.42670  16(v),20(v),24(v)
     6. RY*(   1) N   1                  0.00000     1.07556   
     7. RY*(   2) N   1                  0.00000     3.56395   
     8. RY*(   3) N   1                  0.00000     0.82173   
     9. RY*(   4) N   1                  0.00000     0.82173   
    10. RY*(   5) N   1                  0.00001     0.72216   
    11. RY*(   6) N   1                  0.00000     2.12000   
    12. RY*(   7) N   1                  0.00000     1.97235   
    13. RY*(   8) N   1                  0.00000     1.97213   
    14. RY*(   9) N   1                  0.00000     2.12022   
    15. RY*(  10) N   1                  0.00000     1.91840   
    16. RY*(   1) H   2                  0.00116     1.14438   
    17. RY*(   2) H   2                  0.00012     1.90515   
    18. RY*(   3) H   2                  0.00010     2.14200   
    19. RY*(   4) H   2                  0.00000     2.38496   
    20. RY*(   1) H   3                  0.00116     1.14438   
    21. RY*(   2) H   3                  0.00012     1.90515   
    22. RY*(   3) H   3                  0.00010     2.14200   
    23. RY*(   4) H   3                  0.00000     2.38496   
    24. RY*(   1) H   4                  0.00116     1.14438   
    25. RY*(   2) H   4                  0.00012     1.90515   
    26. RY*(   3) H   4                  0.00010     2.14200   
    27. RY*(   4) H   4                  0.00000     2.38496   
    28. BD*(   1) N   1 - H   2          0.00244     0.13089   
    29. BD*(   1) N   1 - H   3          0.00244     0.13089   
    30. BD*(   1) N   1 - H   4          0.00244     0.13089   
       -------------------------------
              Total Lewis    9.98851  ( 99.8851%)
        Valence non-Lewis    0.00732  (  0.0732%)
        Rydberg non-Lewis    0.00417  (  0.0417%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.055465703
      2        1           0.000000000    0.101463252   -0.018488568
      3        1           0.087869754   -0.050731626   -0.018488568
      4        1          -0.087869754   -0.050731626   -0.018488568
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.101463252 RMS     0.053995602

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.101823328 RMS     0.068634211
 Search for a local minimum.
 Step number   1 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.18600
           R2           0.00000   0.18600
           R3           0.00000   0.00000   0.18600
           A1           0.00000   0.00000   0.00000   0.16000
           A2           0.00000   0.00000   0.00000   0.00000   0.16000
           A3           0.00000   0.00000   0.00000   0.00000   0.00000
           D1           0.00000   0.00000   0.00000   0.00000   0.00000
                          A3        D1
           A3           0.16000
           D1           0.00000   0.00230
 ITU=  0
     Eigenvalues ---    0.05082   0.16000   0.16000   0.18600   0.18600
     Eigenvalues ---    0.18600
 RFO step:  Lambda=-1.13802208D-01 EMin= 5.08230639D-02
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.494
 Iteration  1 RMS(Cart)=  0.12662007 RMS(Int)=  0.00366032
 Iteration  2 RMS(Cart)=  0.00245099 RMS(Int)=  0.00187686
 Iteration  3 RMS(Cart)=  0.00001923 RMS(Int)=  0.00187678
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00187678
 ClnCor:  largest displacement from symmetrization is 1.33D-02 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.45664  -0.10182   0.00000  -0.16780  -0.16418   2.29247
    R2        2.45664  -0.10182   0.00000  -0.16780  -0.16418   2.29247
    R3        2.45664  -0.10182   0.00000  -0.16780  -0.16418   2.29247
    A1        1.91063  -0.00310   0.00000  -0.02536  -0.04202   1.86861
    A2        1.91063  -0.02168   0.00000  -0.04901  -0.04202   1.86861
    A3        1.91063  -0.02168   0.00000  -0.04901  -0.04202   1.86861
    D1       -2.09440   0.03035   0.00000   0.09107   0.09534  -1.99906
         Item               Value     Threshold  Converged?
 Maximum Force            0.101823     0.000450     NO 
 RMS     Force            0.068634     0.000300     NO 
 Maximum Displacement     0.187375     0.001800     NO 
 RMS     Displacement     0.123109     0.001200     NO 
 Predicted change in Energy=-4.704240D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.143007
      2          1           0        0.000000   -1.126497    0.307177
      3          1           0       -0.975575    0.563249    0.307177
      4          1           0        0.975575    0.563249    0.307177
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.213120   0.000000
     3  H    1.213120   1.951150   0.000000
     4  H    1.213120   1.951150   1.951150   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.135055
      2          1           0        0.000000    1.126497   -0.315129
      3          1           0       -0.975575   -0.563249   -0.315129
      4          1           0        0.975575   -0.563249   -0.315129
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    208.6331517    208.6331517    131.7196784
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy         9.9740826434 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  4.19D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993785.
 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) =  -56.4957052463     A.U. after   10 cycles
            NFock= 10  Conv=0.49D-09     -V/T= 2.0199
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.067026669
      2        1           0.000000000    0.087652485   -0.022342223
      3        1           0.075909279   -0.043826243   -0.022342223
      4        1          -0.075909279   -0.043826242   -0.022342223
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.087652485 RMS     0.049192626

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.089684729 RMS     0.059769151
 Search for a local minimum.
 Step number   2 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -5.17D-02 DEPred=-4.70D-02 R= 1.10D+00
 TightC=F SS=  1.41D+00  RLast= 3.09D-01 DXNew= 5.0454D-01 9.2588D-01
 Trust test= 1.10D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.14691
           R2          -0.03909   0.14691
           R3          -0.03909  -0.03909   0.14691
           A1          -0.01310  -0.01310  -0.01310   0.15716
           A2          -0.00367  -0.00367  -0.00367  -0.00293   0.16153
           A3          -0.00367  -0.00367  -0.00367  -0.00293   0.00153
           D1          -0.01796  -0.01796  -0.01796   0.00027  -0.00860
                          A3        D1
           A3           0.16153
           D1          -0.00860   0.01960
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.587 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.16958178 RMS(Int)=  0.09033107
 Iteration  2 RMS(Cart)=  0.07887253 RMS(Int)=  0.00880174
 Iteration  3 RMS(Cart)=  0.00071856 RMS(Int)=  0.00876812
 Iteration  4 RMS(Cart)=  0.00001485 RMS(Int)=  0.00876811
 Iteration  5 RMS(Cart)=  0.00000030 RMS(Int)=  0.00876811
 ClnCor:  largest displacement from symmetrization is 6.96D-03 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.29247  -0.08968  -0.32836   0.00000  -0.33010   1.96236
    R2        2.29247  -0.08968  -0.32836   0.00000  -0.33010   1.96236
    R3        2.29247  -0.08968  -0.32836   0.00000  -0.33010   1.96236
    A1        1.86861  -0.00322  -0.08404   0.00000  -0.09325   1.77536
    A2        1.86861  -0.01594  -0.08404   0.00000  -0.09325   1.77536
    A3        1.86861  -0.01594  -0.08404   0.00000  -0.09325   1.77536
    D1       -1.99906   0.01892   0.19067   0.00000   0.17049  -1.82857
         Item               Value     Threshold  Converged?
 Maximum Force            0.089685     0.000450     NO 
 RMS     Force            0.059769     0.000300     NO 
 Maximum Displacement     0.371286     0.001800     NO 
 RMS     Displacement     0.243173     0.001200     NO 
 Predicted change in Energy=-8.032934D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.151600
      2          1           0        0.000000   -0.930021    0.310366
      3          1           0       -0.805422    0.465010    0.310366
      4          1           0        0.805422    0.465010    0.310366
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.038437   0.000000
     3  H    1.038437   1.610844   0.000000
     4  H    1.038437   1.610844   1.610844   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.138590
      2          1           0        0.000000    0.930021   -0.323376
      3          1           0       -0.805422   -0.465010   -0.323376
      4          1           0        0.805422   -0.465010   -0.323376
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    274.9270464    274.9270464    193.2525958
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.6869185007 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  2.85D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993785.
 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) =  -56.5564054157     A.U. after   10 cycles
            NFock= 10  Conv=0.18D-08     -V/T= 2.0102
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.026353648
      2        1           0.000000000    0.008693379   -0.008784549
      3        1           0.007528687   -0.004346690   -0.008784549
      4        1          -0.007528687   -0.004346690   -0.008784549
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026353648 RMS     0.009801123

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011693717 RMS     0.008347431
 Search for a local minimum.
 Step number   3 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.19897
           R2           0.01297   0.19897
           R3           0.01297   0.01297   0.19897
           A1          -0.00954  -0.00954  -0.00954   0.15740
           A2           0.00543   0.00543   0.00543  -0.00220   0.16131
           A3           0.00543   0.00543   0.00543  -0.00220   0.00131
           D1          -0.02126  -0.02126  -0.02126  -0.00023  -0.00472
                          A3        D1
           A3           0.16131
           D1          -0.00472   0.00882
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.07368   0.15904   0.16000   0.18600   0.18600
     Eigenvalues ---    0.23260
 RFO step:  Lambda=-2.09828983D-03 EMin= 7.36808170D-02
 Quartic linear search produced a step of  0.06723.
 Iteration  1 RMS(Cart)=  0.03212763 RMS(Int)=  0.00280174
 Iteration  2 RMS(Cart)=  0.00191014 RMS(Int)=  0.00196543
 Iteration  3 RMS(Cart)=  0.00000151 RMS(Int)=  0.00196542
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00196542
 ClnCor:  largest displacement from symmetrization is 2.81D-03 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.96236  -0.01169  -0.02219  -0.02303  -0.04451   1.91785
    R2        1.96236  -0.01169  -0.02219  -0.02303  -0.04451   1.91785
    R3        1.96236  -0.01169  -0.02219  -0.02303  -0.04451   1.91785
    A1        1.77536   0.00164  -0.00627   0.06634   0.05339   1.82875
    A2        1.77536   0.00521  -0.00627   0.05882   0.05339   1.82875
    A3        1.77536   0.00521  -0.00627   0.05882   0.05339   1.82875
    D1       -1.82857  -0.00454   0.01146  -0.10175  -0.09178  -1.92034
         Item               Value     Threshold  Converged?
 Maximum Force            0.011694     0.000450     NO 
 RMS     Force            0.008347     0.000300     NO 
 Maximum Displacement     0.073349     0.001800     NO 
 RMS     Displacement     0.032168     0.001200     NO 
 Predicted change in Energy=-1.463139D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.112786
      2          1           0        0.000000   -0.928347    0.297285
      3          1           0       -0.803972    0.464173    0.297285
      4          1           0        0.803972    0.464173    0.297285
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.014882   0.000000
     3  H    1.014882   1.607943   0.000000
     4  H    1.014882   1.607943   1.607943   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.123021
      2          1           0        0.000000    0.928347   -0.287049
      3          1           0       -0.803972   -0.464173   -0.287049
      4          1           0        0.803972   -0.464173   -0.287049
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.6550390    293.6550390    193.9503363
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.9370738725 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  2.79D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A)
 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       4 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Keep R1 ints in memory in symmetry-blocked form, NReq=993785.
 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) =  -56.5576748954     A.U. after    9 cycles
            NFock=  9  Conv=0.19D-08     -V/T= 2.0087
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000   -0.000472378
      2        1           0.000000000   -0.003971422    0.000157459
      3        1          -0.003439352    0.001985711    0.000157459
      4        1           0.003439352    0.001985711    0.000157459
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003971422 RMS     0.001991944

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003696416 RMS     0.002690399
 Search for a local minimum.
 Step number   4 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 DE= -1.27D-03 DEPred=-1.46D-03 R= 8.68D-01
 TightC=F SS=  1.41D+00  RLast= 1.51D-01 DXNew= 8.4853D-01 4.5418D-01
 Trust test= 8.68D-01 RLast= 1.51D-01 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.25795
           R2           0.07195   0.25795
           R3           0.07195   0.07195   0.25795
           A1           0.01638   0.01638   0.01638   0.11925
           A2           0.01456   0.01456   0.01456  -0.03449   0.13612
           A3           0.01456   0.01456   0.01456  -0.03449  -0.02388
           D1          -0.00074  -0.00074  -0.00074  -0.00760  -0.01355
                          A3        D1
           A3           0.13612
           D1          -0.01355   0.01054
 ITU=  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04971   0.15175   0.16000   0.18600   0.18600
     Eigenvalues ---    0.40535
 RFO step:  Lambda=-2.01840865D-04 EMin= 4.97140086D-02
 Quartic linear search produced a step of -0.04078.
 Iteration  1 RMS(Cart)=  0.01411749 RMS(Int)=  0.00020482
 Iteration  2 RMS(Cart)=  0.00013493 RMS(Int)=  0.00012881
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00012881
 ClnCor:  largest displacement from symmetrization is 2.71D-04 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.91785   0.00370   0.00182   0.00537   0.00711   1.92496
    R2        1.91785   0.00370   0.00182   0.00537   0.00711   1.92496
    R3        1.91785   0.00370   0.00182   0.00537   0.00711   1.92496
    A1        1.82875   0.00044  -0.00218   0.01902   0.01691   1.84567
    A2        1.82875   0.00176  -0.00218   0.01938   0.01691   1.84567
    A3        1.82875   0.00176  -0.00218   0.01938   0.01691   1.84567
    D1       -1.92034  -0.00182   0.00374  -0.03555  -0.03219  -1.95253
         Item               Value     Threshold  Converged?
 Maximum Force            0.003696     0.000450     NO 
 RMS     Force            0.002690     0.000300     NO 
 Maximum Displacement     0.017914     0.001800     NO 
 RMS     Displacement     0.014021     0.001200     NO 
 Predicted change in Energy=-1.030999D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103458
      2          1           0        0.000000   -0.937826    0.294188
      3          1           0       -0.812181    0.468913    0.294188
      4          1           0        0.812181    0.468913    0.294188
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.018646   0.000000
     3  H    1.018646   1.624362   0.000000
     4  H    1.018646   1.624362   1.624362   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.119294
      2          1           0        0.000000    0.937826   -0.278352
      3          1           0       -0.812181   -0.468913   -0.278352
      4          1           0        0.812181   -0.468913   -0.278352
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.3502218    293.3502218    190.0492710
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.8866318879 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  2.84D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A)
 Keep R1 ints in memory in symmetry-blocked form, NReq=993785.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -56.5577676227     A.U. after    7 cycles
            NFock=  7  Conv=0.61D-08     -V/T= 2.0092
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000523085
      2        1           0.000000000    0.000547118   -0.000174362
      3        1           0.000473818   -0.000273559   -0.000174362
      4        1          -0.000473818   -0.000273559   -0.000174362
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000547118 RMS     0.000324402

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000571775 RMS     0.000376737
 Search for a local minimum.
 Step number   5 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    3    4    5
 DE= -9.27D-05 DEPred=-1.03D-04 R= 8.99D-01
 TightC=F SS=  1.41D+00  RLast= 4.52D-02 DXNew= 8.4853D-01 1.3570D-01
 Trust test= 8.99D-01 RLast= 4.52D-02 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.27302
           R2           0.08702   0.27302
           R3           0.08702   0.08702   0.27302
           A1           0.00470   0.00470   0.00470   0.10878
           A2           0.01467   0.01467   0.01467  -0.04737   0.12889
           A3           0.01467   0.01467   0.01467  -0.04737  -0.03111
           D1          -0.01592  -0.01592  -0.01592  -0.00377  -0.02037
                          A3        D1
           A3           0.12889
           D1          -0.02037   0.02459
 ITU=  1  1  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.04679   0.15390   0.16000   0.18600   0.18600
     Eigenvalues ---    0.45288
 RFO step:  Lambda=-8.71301009D-07 EMin= 4.67883871D-02
 Quartic linear search produced a step of -0.07787.
 Iteration  1 RMS(Cart)=  0.00082516 RMS(Int)=  0.00001551
 Iteration  2 RMS(Cart)=  0.00000005 RMS(Int)=  0.00001551
 ClnCor:  largest displacement from symmetrization is 6.42D-06 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92496  -0.00057  -0.00055  -0.00071  -0.00126   1.92370
    R2        1.92496  -0.00057  -0.00055  -0.00071  -0.00126   1.92370
    R3        1.92496  -0.00057  -0.00055  -0.00071  -0.00126   1.92370
    A1        1.84567  -0.00001  -0.00132   0.00116  -0.00013   1.84553
    A2        1.84567  -0.00006  -0.00132   0.00117  -0.00013   1.84553
    A3        1.84567  -0.00006  -0.00132   0.00117  -0.00013   1.84553
    D1       -1.95253   0.00007   0.00251  -0.00228   0.00026  -1.95227
         Item               Value     Threshold  Converged?
 Maximum Force            0.000572     0.000450     NO 
 RMS     Force            0.000377     0.000300     NO 
 Maximum Displacement     0.001250     0.001800     YES
 RMS     Displacement     0.000824     0.001200     YES
 Predicted change in Energy=-1.096912D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103346
      2          1           0        0.000000   -0.937164    0.294150
      3          1           0       -0.811608    0.468582    0.294150
      4          1           0        0.811608    0.468582    0.294150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.017979   0.000000
     3  H    1.017979   1.623216   0.000000
     4  H    1.017979   1.623216   1.623216   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.119249
      2          1           0        0.000000    0.937164   -0.278248
      3          1           0       -0.811608   -0.468582   -0.278248
      4          1           0        0.811608   -0.468582   -0.278248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.7202192    293.7202192    190.3177498
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.8944738742 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  2.83D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A)
                 (?A) (?A) (?A) (?A) (?A)
 Keep R1 ints in memory in symmetry-blocked form, NReq=993785.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -56.5577687299     A.U. after    6 cycles
            NFock=  6  Conv=0.91D-08     -V/T= 2.0091
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000014101
      2        1           0.000000000    0.000002423   -0.000004700
      3        1           0.000002099   -0.000001212   -0.000004700
      4        1          -0.000002099   -0.000001212   -0.000004700
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014101 RMS     0.000004854

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000004359 RMS     0.000003803
 Search for a local minimum.
 Step number   6 out of a maximum of   20
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    3    4    5    6
 DE= -1.11D-06 DEPred=-1.10D-06 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 2.21D-03 DXNew= 8.4853D-01 6.6358D-03
 Trust test= 1.01D+00 RLast= 2.21D-03 DXMaxT set to 5.05D-01
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.27181
           R2           0.08581   0.27181
           R3           0.08581   0.08581   0.27181
           A1           0.00319   0.00319   0.00319   0.10926
           A2           0.01440   0.01440   0.01440  -0.04635   0.12939
           A3           0.01440   0.01440   0.01440  -0.04635  -0.03061
           D1          -0.01615  -0.01615  -0.01615  -0.00443  -0.01963
                          A3        D1
           A3           0.12939
           D1          -0.01963   0.02267
 ITU=  1  1  1  0  1  0
     Eigenvalues ---    0.04655   0.15351   0.16000   0.18600   0.18600
     Eigenvalues ---    0.44919
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5
 RFO step:  Lambda= 0.00000000D+00.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00597   -0.00597
 Iteration  1 RMS(Cart)=  0.00003335 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 7.01D-07 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92370   0.00000  -0.00001  -0.00001  -0.00002   1.92368
    R2        1.92370   0.00000  -0.00001  -0.00001  -0.00002   1.92368
    R3        1.92370   0.00000  -0.00001  -0.00001  -0.00002   1.92368
    A1        1.84553   0.00000   0.00000   0.00006   0.00005   1.84559
    A2        1.84553   0.00000   0.00000   0.00005   0.00005   1.84559
    A3        1.84553   0.00000   0.00000   0.00005   0.00005   1.84559
    D1       -1.95227   0.00000   0.00000  -0.00011  -0.00011  -1.95238
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000070     0.001800     YES
 RMS     Displacement     0.000033     0.001200     YES
 Predicted change in Energy=-5.785194D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.018          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.018          -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.018          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              105.7412         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              105.7412         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              105.7412         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -111.8571         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103346
      2          1           0        0.000000   -0.937164    0.294150
      3          1           0       -0.811608    0.468582    0.294150
      4          1           0        0.811608    0.468582    0.294150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.017979   0.000000
     3  H    1.017979   1.623216   0.000000
     4  H    1.017979   1.623216   1.623216   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.119249
      2          1           0        0.000000    0.937164   -0.278248
      3          1           0       -0.811608   -0.468582   -0.278248
      4          1           0        0.811608   -0.468582   -0.278248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.7202192    293.7202192    190.3177498

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
                 (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                 (E) (E) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -14.30569  -0.84467  -0.45029  -0.45029  -0.25319
 Alpha virt. eigenvalues --    0.07985   0.16922   0.16922   0.67850   0.67850
 Alpha virt. eigenvalues --    0.71437   0.87555   0.87555   0.88555   1.13375
 Alpha virt. eigenvalues --    1.41877   1.41877   1.83045   2.09379   2.24225
 Alpha virt. eigenvalues --    2.24225   2.34634   2.34634   2.79264   2.95065
 Alpha virt. eigenvalues --    2.95065   3.19849   3.42897   3.42897   3.90459
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                        (A1)--O   (A1)--O   (E)--O    (E)--O    (A1)--O
     Eigenvalues --   -14.30569  -0.84467  -0.45029  -0.45029  -0.25319
   1 1   N  1S          0.99274  -0.20026   0.00000   0.00000  -0.07654
   2        2S          0.03460   0.41530   0.00000   0.00000   0.16192
   3        2PX         0.00000   0.00000   0.47878   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.47878   0.00000
   5        2PZ        -0.00146  -0.10804   0.00000   0.00000   0.55312
   6        3S          0.00385   0.41232   0.00000   0.00000   0.35255
   7        3PX         0.00000   0.00000   0.23043   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.23043   0.00000
   9        3PZ         0.00028  -0.04824   0.00000   0.00000   0.45259
  10        4XX        -0.00795  -0.00785   0.00000  -0.01178   0.00275
  11        4YY        -0.00795  -0.00785   0.00000   0.01178   0.00275
  12        4ZZ        -0.00810  -0.01070   0.00000   0.00000  -0.03761
  13        4XY         0.00000   0.00000  -0.01360   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.02982   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.02982   0.00000
  16 2   H  1S          0.00011   0.14703   0.00000   0.28242  -0.06580
  17        2S         -0.00042   0.02021   0.00000   0.20978  -0.06994
  18        3PX         0.00000   0.00000   0.01311   0.00000   0.00000
  19        3PY         0.00024  -0.01834   0.00000  -0.00708   0.00422
  20        3PZ        -0.00007   0.00522   0.00000   0.00687   0.01563
  21 3   H  1S          0.00011   0.14703  -0.24458  -0.14121  -0.06580
  22        2S         -0.00042   0.02021  -0.18168  -0.10489  -0.06994
  23        3PX        -0.00021   0.01588  -0.00203  -0.00874  -0.00365
  24        3PY        -0.00012   0.00917  -0.00874   0.00806  -0.00211
  25        3PZ        -0.00007   0.00522  -0.00595  -0.00344   0.01563
  26 4   H  1S          0.00011   0.14703   0.24458  -0.14121  -0.06580
  27        2S         -0.00042   0.02021   0.18168  -0.10489  -0.06994
  28        3PX         0.00021  -0.01588  -0.00203   0.00874   0.00365
  29        3PY        -0.00012   0.00917   0.00874   0.00806  -0.00211
  30        3PZ        -0.00007   0.00522   0.00595  -0.00344   0.01563
                           6         7         8         9        10
                        (A1)--V   (E)--V    (E)--V    (E)--V    (E)--V
     Eigenvalues --     0.07985   0.16922   0.16922   0.67850   0.67850
   1 1   N  1S         -0.12778   0.00000   0.00000   0.00000   0.00000
   2        2S          0.16739   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.41598   0.00000  -0.34635
   4        2PY         0.00000  -0.41598   0.00000  -0.34635   0.00000
   5        2PZ        -0.19609   0.00000   0.00000   0.00000   0.00000
   6        3S          1.81053   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   1.00228   0.00000   1.08766
   8        3PY         0.00000  -1.00228   0.00000   1.08766   0.00000
   9        3PZ        -0.47381   0.00000   0.00000   0.00000   0.00000
  10        4XX        -0.04056  -0.00623   0.00000   0.11800   0.00000
  11        4YY        -0.04056   0.00623   0.00000  -0.11800   0.00000
  12        4ZZ        -0.03140   0.00000   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00719   0.00000   0.13625
  14        4XZ         0.00000   0.00000  -0.01449   0.00000   0.08632
  15        4YZ         0.00000   0.01449   0.00000   0.08632   0.00000
  16 2   H  1S         -0.05315   0.10314   0.00000  -0.77133   0.00000
  17        2S         -0.91769   1.63189   0.00000   0.15062   0.00000
  18        3PX         0.00000   0.00000   0.00805   0.00000   0.05411
  19        3PY        -0.00815   0.00014   0.00000   0.00832   0.00000
  20        3PZ         0.00265  -0.00539   0.00000   0.01596   0.00000
  21 3   H  1S         -0.05315  -0.05157   0.08932   0.38566   0.66799
  22        2S         -0.91769  -0.81595   1.41326  -0.07531  -0.13044
  23        3PX         0.00706   0.00355   0.00191  -0.01983   0.01977
  24        3PY         0.00407  -0.00601  -0.00355   0.04266  -0.01983
  25        3PZ         0.00265   0.00269  -0.00466  -0.00798  -0.01383
  26 4   H  1S         -0.05315  -0.05157  -0.08932   0.38566  -0.66799
  27        2S         -0.91769  -0.81595  -1.41326  -0.07531   0.13044
  28        3PX        -0.00706  -0.00355   0.00191   0.01983   0.01977
  29        3PY         0.00407  -0.00601   0.00355   0.04266   0.01983
  30        3PZ         0.00265   0.00269   0.00466  -0.00798   0.01383
                          11        12        13        14        15
                        (A1)--V   (E)--V    (E)--V    (A1)--V   (A1)--V
     Eigenvalues --     0.71437   0.87555   0.87555   0.88555   1.13375
   1 1   N  1S          0.01152   0.00000   0.00000   0.06786  -0.07922
   2        2S         -0.12802   0.00000   0.00000  -0.67802  -1.49869
   3        2PX         0.00000  -0.88746   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.88746   0.00000   0.00000
   5        2PZ        -0.96690   0.00000   0.00000   0.07975   0.15968
   6        3S         -0.16743   0.00000   0.00000   1.06827   3.94907
   7        3PX         0.00000   1.54924   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000  -1.54924   0.00000   0.00000
   9        3PZ         1.13535   0.00000   0.00000   0.05465  -0.74742
  10        4XX        -0.08156   0.00000   0.14604   0.05892  -0.37784
  11        4YY        -0.08156   0.00000  -0.14604   0.05892  -0.37784
  12        4ZZ        -0.04338   0.00000   0.00000  -0.21489  -0.04246
  13        4XY         0.00000  -0.16863   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.12871   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.12871   0.00000   0.00000
  16 2   H  1S          0.00345   0.00000  -0.46188   0.64625  -0.30297
  17        2S          0.20539   0.00000   1.58484  -0.58633  -0.77966
  18        3PX         0.00000  -0.03636   0.00000   0.00000   0.00000
  19        3PY        -0.05281   0.00000  -0.14791   0.11196  -0.01881
  20        3PZ         0.00870   0.00000   0.07698   0.01076  -0.08702
  21 3   H  1S          0.00345  -0.40000   0.23094   0.64625  -0.30297
  22        2S          0.20539   1.37251  -0.79242  -0.58633  -0.77966
  23        3PX         0.04573   0.10184  -0.07979  -0.09696   0.01629
  24        3PY         0.02640   0.07979  -0.00971  -0.05598   0.00941
  25        3PZ         0.00870   0.06667  -0.03849   0.01076  -0.08702
  26 4   H  1S          0.00345   0.40000   0.23094   0.64625  -0.30297
  27        2S          0.20539  -1.37251  -0.79242  -0.58633  -0.77966
  28        3PX        -0.04573   0.10184   0.07979   0.09696  -0.01629
  29        3PY         0.02640  -0.07979  -0.00971  -0.05598   0.00941
  30        3PZ         0.00870  -0.06667  -0.03849   0.01076  -0.08702
                          16        17        18        19        20
                        (E)--V    (E)--V    (A1)--V   (A2)--V   (E)--V
     Eigenvalues --     1.41877   1.41877   1.83045   2.09379   2.24225
   1 1   N  1S          0.00000   0.00000  -0.06529   0.00000   0.00000
   2        2S          0.00000   0.00000  -0.65063   0.00000   0.00000
   3        2PX         0.01933   0.00000   0.00000   0.00000  -0.15884
   4        2PY         0.00000   0.01933   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.01947   0.00000   0.00000
   6        3S          0.00000   0.00000   1.92995   0.00000   0.00000
   7        3PX         0.15545   0.00000   0.00000   0.00000   0.69174
   8        3PY         0.00000   0.15545   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.68234   0.00000   0.00000
  10        4XX         0.00000  -0.35775   0.25681   0.00000   0.00000
  11        4YY         0.00000   0.35775   0.25681   0.00000   0.00000
  12        4ZZ         0.00000   0.00000  -0.87788   0.00000   0.00000
  13        4XY        -0.41310   0.00000   0.00000   0.00000  -0.44904
  14        4XZ         0.51783   0.00000   0.00000   0.00000  -0.22624
  15        4YZ         0.00000   0.51783   0.00000   0.00000   0.00000
  16 2   H  1S          0.00000  -0.07433  -0.47187   0.00000   0.00000
  17        2S          0.00000  -0.02768  -0.28020   0.00000   0.00000
  18        3PX        -0.27506   0.00000   0.00000   0.58770  -0.34565
  19        3PY         0.00000   0.10269   0.00655   0.00000   0.00000
  20        3PZ         0.00000   0.26979   0.22796   0.00000   0.00000
  21 3   H  1S          0.06437   0.03716  -0.47187   0.00000   0.45302
  22        2S          0.02397   0.01384  -0.28020   0.00000   0.00451
  23        3PX         0.00825   0.16357  -0.00567  -0.29385  -0.44024
  24        3PY         0.16357  -0.18062  -0.00327   0.50897  -0.05461
  25        3PZ        -0.23364  -0.13489   0.22796   0.00000   0.30723
  26 4   H  1S         -0.06437   0.03716  -0.47187   0.00000  -0.45302
  27        2S         -0.02397   0.01384  -0.28020   0.00000  -0.00451
  28        3PX         0.00825  -0.16357   0.00567  -0.29385  -0.44024
  29        3PY        -0.16357  -0.18062  -0.00327  -0.50897   0.05461
  30        3PZ         0.23364  -0.13489   0.22796   0.00000  -0.30723
                          21        22        23        24        25
                        (E)--V    (E)--V    (E)--V    (A1)--V   (E)--V
     Eigenvalues --     2.24225   2.34634   2.34634   2.79264   2.95065
   1 1   N  1S          0.00000   0.00000   0.00000   0.00258   0.00000
   2        2S          0.00000   0.00000   0.00000  -0.15538   0.00000
   3        2PX         0.00000   0.00000   0.17571   0.00000   0.03648
   4        2PY        -0.15884   0.17571   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000  -0.09993   0.00000
   6        3S          0.00000   0.00000   0.00000   0.40960   0.00000
   7        3PX         0.00000   0.00000   0.06152   0.00000  -0.37302
   8        3PY         0.69174   0.06152   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000  -0.50878   0.00000
  10        4XX        -0.38888   0.34863   0.00000  -0.29379   0.00000
  11        4YY         0.38888  -0.34863   0.00000  -0.29379   0.00000
  12        4ZZ         0.00000   0.00000   0.00000   0.76680   0.00000
  13        4XY         0.00000   0.00000   0.40256   0.00000  -0.75889
  14        4XZ         0.00000   0.00000   0.58963   0.00000   0.56642
  15        4YZ        -0.22624   0.58963   0.00000   0.00000   0.00000
  16 2   H  1S         -0.52310   0.34203   0.00000  -0.07345   0.00000
  17        2S         -0.00521  -0.27317   0.00000  -0.12525   0.00000
  18        3PX         0.00000   0.00000  -0.30571   0.00000   0.79283
  19        3PY        -0.47177   0.03875   0.00000   0.30778   0.00000
  20        3PZ        -0.35476  -0.58810   0.00000   0.56270   0.00000
  21 3   H  1S          0.26155  -0.17101  -0.29620  -0.07345  -0.00721
  22        2S          0.00260   0.13659   0.23658  -0.12525  -0.13451
  23        3PX        -0.05461   0.14915  -0.04737  -0.26654   0.12268
  24        3PY        -0.37718  -0.21959   0.14915  -0.15389  -0.38691
  25        3PZ         0.17738   0.29405   0.50931   0.56270   0.33509
  26 4   H  1S          0.26155  -0.17101   0.29620  -0.07345   0.00721
  27        2S          0.00260   0.13659  -0.23658  -0.12525   0.13451
  28        3PX         0.05461  -0.14915  -0.04737   0.26654   0.12268
  29        3PY        -0.37718  -0.21959  -0.14915  -0.15389   0.38691
  30        3PZ         0.17738   0.29405  -0.50931   0.56270  -0.33509
                          26        27        28        29        30
                        (E)--V    (A1)--V   (E)--V    (E)--V    (A1)--V
     Eigenvalues --     2.95065   3.19849   3.42897   3.42897   3.90459
   1 1   N  1S          0.00000  -0.20400   0.00000   0.00000  -0.43095
   2        2S          0.00000   0.72557   0.00000   0.00000   0.89697
   3        2PX         0.00000   0.00000   0.00000   0.84046   0.00000
   4        2PY        -0.03648   0.00000   0.84046   0.00000   0.00000
   5        2PZ         0.00000  -0.41196   0.00000   0.00000   0.39014
   6        3S          0.00000   2.02296   0.00000   0.00000   2.56990
   7        3PX         0.00000   0.00000   0.00000   0.98055   0.00000
   8        3PY         0.37302   0.00000   0.98055   0.00000   0.00000
   9        3PZ         0.00000  -0.40242   0.00000   0.00000  -0.18351
  10        4XX         0.65721  -0.11246  -0.82252   0.00000  -1.76459
  11        4YY        -0.65721  -0.11246   0.82252   0.00000  -1.76459
  12        4ZZ         0.00000  -0.69930   0.00000   0.00000  -1.34719
  13        4XY         0.00000   0.00000   0.00000  -0.94977   0.00000
  14        4XZ         0.00000   0.00000   0.00000  -0.88995   0.00000
  15        4YZ        -0.56642   0.00000  -0.88995   0.00000   0.00000
  16 2   H  1S         -0.00832  -0.41678  -1.04141   0.00000   0.42432
  17        2S         -0.15532  -0.45541  -0.64734   0.00000  -0.38183
  18        3PX         0.00000   0.00000   0.00000  -0.08443   0.00000
  19        3PY         0.10071   0.66576   1.10896   0.00000  -0.43623
  20        3PZ         0.38692  -0.28784  -0.46430   0.00000   0.25283
  21 3   H  1S          0.00416  -0.41678   0.52071   0.90189   0.42432
  22        2S          0.07766  -0.45541   0.32367   0.56061  -0.38183
  23        3PX         0.38691  -0.57656   0.51676   0.81061   0.37779
  24        3PY        -0.56944  -0.33288   0.21391   0.51676   0.21812
  25        3PZ        -0.19346  -0.28784   0.23215   0.40210   0.25283
  26 4   H  1S          0.00416  -0.41678   0.52071  -0.90189   0.42432
  27        2S          0.07766  -0.45541   0.32367  -0.56061  -0.38183
  28        3PX        -0.38691   0.57656  -0.51676   0.81061  -0.37779
  29        3PY        -0.56944  -0.33288   0.21391  -0.51676   0.21812
  30        3PZ        -0.19346  -0.28784   0.23215  -0.40210   0.25283
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.06299
   2        2S         -0.12243   0.39979
   3        2PX         0.00000   0.00000   0.45846
   4        2PY         0.00000   0.00000   0.00000   0.45846
   5        2PZ        -0.04429   0.08929   0.00000   0.00000   0.63523
   6        3S         -0.21146   0.45692   0.00000   0.00000   0.30090
   7        3PX         0.00000   0.00000   0.22065   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.22065   0.00000
   9        3PZ        -0.04941   0.10652   0.00000   0.00000   0.51110
  10        4XX        -0.01305  -0.00618   0.00000  -0.01128   0.00476
  11        4YY        -0.01305  -0.00618   0.00000   0.01128   0.00476
  12        4ZZ        -0.00603  -0.02163   0.00000   0.00000  -0.03927
  13        4XY         0.00000   0.00000  -0.01303   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.02856   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.02856   0.00000
  16 2   H  1S         -0.04860   0.10082   0.00000   0.27043  -0.10457
  17        2S          0.00179  -0.00590   0.00000   0.20088  -0.08174
  18        3PX         0.00000   0.00000   0.01255   0.00000   0.00000
  19        3PY         0.00717  -0.01385   0.00000  -0.00678   0.00863
  20        3PZ        -0.00462   0.00939   0.00000   0.00658   0.01617
  21 3   H  1S         -0.04860   0.10082  -0.23420  -0.13522  -0.10457
  22        2S          0.00179  -0.00590  -0.17397  -0.10044  -0.08174
  23        3PX        -0.00621   0.01199  -0.00195  -0.00837  -0.00747
  24        3PY        -0.00359   0.00692  -0.00837   0.00772  -0.00431
  25        3PZ        -0.00462   0.00939  -0.00570  -0.00329   0.01617
  26 4   H  1S         -0.04860   0.10082   0.23420  -0.13522  -0.10457
  27        2S          0.00179  -0.00590   0.17397  -0.10044  -0.08174
  28        3PX         0.00621  -0.01199  -0.00195   0.00837   0.00747
  29        3PY        -0.00359   0.00692   0.00837   0.00772  -0.00431
  30        3PZ        -0.00462   0.00939   0.00570  -0.00329   0.01617
                           6         7         8         9        10
   6        3S          0.58863
   7        3PX         0.00000   0.10620
   8        3PY         0.00000   0.00000   0.10620
   9        3PZ         0.27935   0.00000   0.00000   0.41434
  10        4XX        -0.00460   0.00000  -0.00543   0.00324   0.00054
  11        4YY        -0.00460   0.00000   0.00543   0.00324  -0.00001
  12        4ZZ        -0.03541   0.00000   0.00000  -0.03302   0.00009
  13        4XY         0.00000  -0.00627   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01375   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01375   0.00000   0.00070
  16 2   H  1S          0.07485   0.00000   0.13016  -0.07375  -0.00933
  17        2S         -0.03266   0.00000   0.09668  -0.06526  -0.00564
  18        3PX         0.00000   0.00604   0.00000   0.00000   0.00000
  19        3PY        -0.01215   0.00000  -0.00326   0.00559   0.00047
  20        3PZ         0.01533   0.00000   0.00317   0.01365  -0.00016
  21 3   H  1S          0.07485  -0.11272  -0.06508  -0.07375   0.00065
  22        2S         -0.03266  -0.08373  -0.04834  -0.06526   0.00178
  23        3PX         0.01052  -0.00094  -0.00403  -0.00484  -0.00006
  24        3PY         0.00607  -0.00403   0.00371  -0.00279  -0.00034
  25        3PZ         0.01533  -0.00274  -0.00158   0.01365   0.00009
  26 4   H  1S          0.07485   0.11272  -0.06508  -0.07375   0.00065
  27        2S         -0.03266   0.08373  -0.04834  -0.06526   0.00178
  28        3PX        -0.01052  -0.00094   0.00403   0.00484   0.00006
  29        3PY         0.00607   0.00403   0.00371  -0.00279  -0.00034
  30        3PZ         0.01533   0.00274  -0.00158   0.01365   0.00009
                          11        12        13        14        15
  11        4YY         0.00054
  12        4ZZ         0.00009   0.00319
  13        4XY         0.00000   0.00000   0.00037
  14        4XZ         0.00000   0.00000   0.00081   0.00178
  15        4YZ        -0.00070   0.00000   0.00000   0.00000   0.00178
  16 2   H  1S          0.00398   0.00180   0.00000   0.00000  -0.01685
  17        2S          0.00425   0.00484   0.00000   0.00000  -0.01251
  18        3PX         0.00000   0.00000  -0.00036  -0.00078   0.00000
  19        3PY         0.00014   0.00007   0.00000   0.00000   0.00042
  20        3PZ         0.00017  -0.00129   0.00000   0.00000  -0.00041
  21 3   H  1S         -0.00600   0.00180   0.00665   0.01459   0.00842
  22        2S         -0.00317   0.00484   0.00494   0.01084   0.00626
  23        3PX        -0.00047  -0.00006   0.00006   0.00012   0.00052
  24        3PY         0.00004  -0.00004   0.00024   0.00052  -0.00048
  25        3PZ        -0.00008  -0.00129   0.00016   0.00036   0.00021
  26 4   H  1S         -0.00600   0.00180  -0.00665  -0.01459   0.00842
  27        2S         -0.00317   0.00484  -0.00494  -0.01084   0.00626
  28        3PX         0.00047   0.00006   0.00006   0.00012  -0.00052
  29        3PY         0.00004  -0.00004  -0.00024  -0.00052  -0.00048
  30        3PZ        -0.00008  -0.00129  -0.00016  -0.00036   0.00021
                          16        17        18        19        20
  16 2   H  1S          0.21141
  17        2S          0.13364   0.09862
  18        3PX         0.00000   0.00000   0.00034
  19        3PY        -0.00995  -0.00430   0.00000   0.00081
  20        3PZ         0.00336   0.00091   0.00000  -0.00016   0.00064
  21 3   H  1S         -0.02786  -0.04410  -0.00641  -0.00395  -0.00246
  22        2S         -0.04410  -0.03341  -0.00476   0.00015  -0.00342
  23        3PX         0.00021  -0.00251  -0.00005  -0.00049  -0.00007
  24        3PY         0.00753   0.00405  -0.00023  -0.00047   0.00014
  25        3PZ        -0.00246  -0.00342  -0.00016  -0.00001   0.00050
  26 4   H  1S         -0.02786  -0.04410   0.00641  -0.00395  -0.00246
  27        2S         -0.04410  -0.03341   0.00476   0.00015  -0.00342
  28        3PX        -0.00021   0.00251  -0.00005   0.00049   0.00007
  29        3PY         0.00753   0.00405   0.00023  -0.00047   0.00014
  30        3PZ        -0.00246  -0.00342   0.00016  -0.00001   0.00050
                          21        22        23        24        25
  21 3   H  1S          0.21141
  22        2S          0.13364   0.09862
  23        3PX         0.00861   0.00373   0.00069
  24        3PY         0.00497   0.00215   0.00020   0.00046
  25        3PZ         0.00336   0.00091   0.00014   0.00008   0.00064
  26 4   H  1S         -0.02786  -0.04410   0.00662  -0.00358  -0.00246
  27        2S         -0.04410  -0.03341   0.00225  -0.00420  -0.00342
  28        3PX        -0.00662  -0.00225  -0.00068  -0.00013  -0.00009
  29        3PY        -0.00358  -0.00420   0.00013   0.00015  -0.00013
  30        3PZ        -0.00246  -0.00342   0.00009  -0.00013   0.00050
                          26        27        28        29        30
  26 4   H  1S          0.21141
  27        2S          0.13364   0.09862
  28        3PX        -0.00861  -0.00373   0.00069
  29        3PY         0.00497   0.00215  -0.00020   0.00046
  30        3PZ         0.00336   0.00091  -0.00014   0.00008   0.00064
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.06299
   2        2S         -0.02721   0.39979
   3        2PX         0.00000   0.00000   0.45846
   4        2PY         0.00000   0.00000   0.00000   0.45846
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.63523
   6        3S         -0.03634   0.35434   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11458   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11458   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.26541
  10        4XX        -0.00066  -0.00393   0.00000   0.00000   0.00000
  11        4YY        -0.00066  -0.00393   0.00000   0.00000   0.00000
  12        4ZZ        -0.00030  -0.01376   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   H  1S         -0.00165   0.02603   0.00000   0.08074   0.01324
  17        2S          0.00014  -0.00249   0.00000   0.03604   0.00622
  18        3PX         0.00000   0.00000   0.00185   0.00000   0.00000
  19        3PY        -0.00034   0.00408   0.00000   0.00205   0.00164
  20        3PZ        -0.00009   0.00117   0.00000   0.00125   0.00107
  21 3   H  1S         -0.00165   0.02603   0.06056   0.02019   0.01324
  22        2S          0.00014  -0.00249   0.02703   0.00901   0.00622
  23        3PX        -0.00026   0.00306   0.00037   0.00163   0.00123
  24        3PY        -0.00009   0.00102   0.00163   0.00027   0.00041
  25        3PZ        -0.00009   0.00117   0.00094   0.00031   0.00107
  26 4   H  1S         -0.00165   0.02603   0.06056   0.02019   0.01324
  27        2S          0.00014  -0.00249   0.02703   0.00901   0.00622
  28        3PX        -0.00026   0.00306   0.00037   0.00163   0.00123
  29        3PY        -0.00009   0.00102   0.00163   0.00027   0.00041
  30        3PZ        -0.00009   0.00117   0.00094   0.00031   0.00107
                           6         7         8         9        10
   6        3S          0.58863
   7        3PX         0.00000   0.10620
   8        3PY         0.00000   0.00000   0.10620
   9        3PZ         0.00000   0.00000   0.00000   0.41434
  10        4XX        -0.00308   0.00000   0.00000   0.00000   0.00054
  11        4YY        -0.00308   0.00000   0.00000   0.00000   0.00000
  12        4ZZ        -0.02373   0.00000   0.00000   0.00000   0.00003
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   H  1S          0.03036   0.00000   0.06631   0.01594  -0.00134
  17        2S         -0.02294   0.00000   0.04786   0.01370  -0.00213
  18        3PX         0.00000   0.00145   0.00000   0.00000   0.00000
  19        3PY         0.00239   0.00000   0.00009   0.00064  -0.00006
  20        3PZ         0.00128   0.00000   0.00036   0.00263  -0.00001
  21 3   H  1S          0.03036   0.04973   0.01658   0.01594   0.00025
  22        2S         -0.02294   0.03590   0.01197   0.01370   0.00076
  23        3PX         0.00179  -0.00004   0.00047   0.00048  -0.00001
  24        3PY         0.00060   0.00047   0.00065   0.00016  -0.00009
  25        3PZ         0.00128   0.00027   0.00009   0.00263   0.00002
  26 4   H  1S          0.03036   0.04973   0.01658   0.01594   0.00025
  27        2S         -0.02294   0.03590   0.01197   0.01370   0.00076
  28        3PX         0.00179  -0.00004   0.00047   0.00048  -0.00001
  29        3PY         0.00060   0.00047   0.00065   0.00016  -0.00009
  30        3PZ         0.00128   0.00027   0.00009   0.00263   0.00002
                          11        12        13        14        15
  11        4YY         0.00054
  12        4ZZ         0.00003   0.00319
  13        4XY         0.00000   0.00000   0.00037
  14        4XZ         0.00000   0.00000   0.00000   0.00178
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00178
  16 2   H  1S          0.00181   0.00036   0.00000   0.00000   0.00386
  17        2S          0.00188   0.00188   0.00000   0.00000   0.00059
  18        3PX         0.00000   0.00000  -0.00011   0.00011   0.00000
  19        3PY        -0.00004  -0.00002   0.00000   0.00000   0.00011
  20        3PZ         0.00005   0.00008   0.00000   0.00000  -0.00006
  21 3   H  1S         -0.00133   0.00036   0.00156   0.00290   0.00097
  22        2S         -0.00125   0.00188   0.00024   0.00044   0.00015
  23        3PX        -0.00011  -0.00001   0.00001   0.00002   0.00009
  24        3PY         0.00000   0.00000  -0.00002   0.00009   0.00002
  25        3PZ        -0.00001   0.00008   0.00003  -0.00005  -0.00002
  26 4   H  1S         -0.00133   0.00036   0.00156   0.00290   0.00097
  27        2S         -0.00125   0.00188   0.00024   0.00044   0.00015
  28        3PX        -0.00011  -0.00001   0.00001   0.00002   0.00009
  29        3PY         0.00000   0.00000  -0.00002   0.00009   0.00002
  30        3PZ        -0.00001   0.00008   0.00003  -0.00005  -0.00002
                          16        17        18        19        20
  16 2   H  1S          0.21141
  17        2S          0.08797   0.09862
  18        3PX         0.00000   0.00000   0.00034
  19        3PY         0.00000   0.00000   0.00000   0.00081
  20        3PZ         0.00000   0.00000   0.00000   0.00000   0.00064
  21 3   H  1S         -0.00096  -0.00844   0.00013   0.00014   0.00000
  22        2S         -0.00844  -0.01564   0.00028  -0.00002   0.00000
  23        3PX         0.00000  -0.00015   0.00000   0.00001   0.00000
  24        3PY         0.00027   0.00042   0.00001   0.00002   0.00000
  25        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  26 4   H  1S         -0.00096  -0.00844   0.00013   0.00014   0.00000
  27        2S         -0.00844  -0.01564   0.00028  -0.00002   0.00000
  28        3PX         0.00000  -0.00015   0.00000   0.00001   0.00000
  29        3PY         0.00027   0.00042   0.00001   0.00002   0.00000
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21 3   H  1S          0.21141
  22        2S          0.08797   0.09862
  23        3PX         0.00000   0.00000   0.00069
  24        3PY         0.00000   0.00000   0.00000   0.00046
  25        3PZ         0.00000   0.00000   0.00000   0.00000   0.00064
  26 4   H  1S         -0.00096  -0.00844   0.00027   0.00000   0.00000
  27        2S         -0.00844  -0.01564   0.00027   0.00000   0.00000
  28        3PX         0.00027   0.00027   0.00004   0.00000   0.00000
  29        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26 4   H  1S          0.21141
  27        2S          0.08797   0.09862
  28        3PX         0.00000   0.00000   0.00069
  29        3PY         0.00000   0.00000   0.00000   0.00046
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00064
     Gross orbital populations:
                           1
   1 1   N  1S          1.99198
   2        2S          0.79170
   3        2PX         0.75594
   4        2PY         0.75594
   5        2PZ         0.96718
   6        3S          0.90997
   7        3PX         0.39490
   8        3PY         0.39490
   9        3PZ         0.77846
  10        4XX        -0.00880
  11        4YY        -0.00880
  12        4ZZ        -0.02764
  13        4XY         0.00389
  14        4XZ         0.00869
  15        4YZ         0.00869
  16 2   H  1S          0.51679
  17        2S          0.21970
  18        3PX         0.00448
  19        3PY         0.01165
  20        3PZ         0.00837
  21 3   H  1S          0.51679
  22        2S          0.21970
  23        3PX         0.00986
  24        3PY         0.00627
  25        3PZ         0.00837
  26 4   H  1S          0.51679
  27        2S          0.21970
  28        3PX         0.00986
  29        3PY         0.00627
  30        3PZ         0.00837
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.703119   0.337966   0.337966   0.337966
     2  H    0.337966   0.487769  -0.032370  -0.032370
     3  H    0.337966  -0.032370   0.487769  -0.032370
     4  H    0.337966  -0.032370  -0.032370   0.487769
 Mulliken charges:
               1
     1  N   -0.717016
     2  H    0.239005
     3  H    0.239005
     4  H    0.239005
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 Electronic spatial extent (au):  <R**2>=             26.2375
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.8466  Tot=              1.8466
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.1593   YY=             -6.1593   ZZ=             -8.7224
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.8544   YY=              0.8544   ZZ=             -1.7087
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.7688  ZZZ=             -1.6142  XYY=              0.0000
  XXY=             -0.7688  XXZ=             -0.8495  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.8495  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -9.7164 YYYY=             -9.7164 ZZZZ=             -9.7134 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.3116 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.2388 XXZZ=             -3.2736 YYZZ=             -3.2736
 XXYZ=              0.3116 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.189447387419D+01 E-N=-1.556684623452D+02  KE= 5.604584445768D+01
 Symmetry A'   KE= 5.342561859911D+01
 Symmetry A"   KE= 2.620225858573D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         (A1)--O         -14.305686         21.960790
   2         (A1)--O          -0.844665          1.812553
   3         (E)--O           -0.450293          1.310113
   4         (E)--O           -0.450293          1.310113
   5         (A1)--O          -0.253186          1.629354
   6         (A1)--V           0.079849          1.024127
   7         (E)--V            0.169224          1.055090
   8         (E)--V            0.169224          1.055090
   9         (E)--V            0.678505          1.653207
  10         (E)--V            0.678505          1.653207
  11         (A1)--V           0.714367          2.707911
  12         (E)--V            0.875549          2.900595
  13         (E)--V            0.875549          2.900595
  14         (A1)--V           0.885551          2.592168
  15         (A1)--V           1.133749          2.048008
  16         (E)--V            1.418773          2.413196
  17         (E)--V            1.418773          2.413196
  18         (A1)--V           1.830452          2.869768
  19         (A2)--V           2.093793          2.922651
  20         (E)--V            2.242249          3.248057
  21         (E)--V            2.242249          3.248057
  22         (E)--V            2.346341          3.392861
  23         (E)--V            2.346341          3.392861
  24         (A1)--V           2.792638          3.726854
  25         (E)--V            2.950648          3.924493
  26         (E)--V            2.950648          3.924493
  27         (A1)--V           3.198494          5.751668
  28         (E)--V            3.428971          5.351881
  29         (E)--V            3.428971          5.351881
  30         (A1)--V           3.904586          8.821340
 Total kinetic energy from orbitals= 5.604584445768D+01
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: nh3 optimization                                                

 Storage needed:      2904 in NPA,      3721 in NBO ( 268435344 available)

 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99982     -14.16808
     2    N    1  S      Val( 2S)     1.53306      -0.57738
     3    N    1  S      Ryd( 3S)     0.00043       1.20840
     4    N    1  S      Ryd( 4S)     0.00000       3.73002
     5    N    1  px     Val( 2p)     1.37252      -0.16298
     6    N    1  px     Ryd( 3p)     0.00158       0.77568
     7    N    1  py     Val( 2p)     1.37252      -0.16298
     8    N    1  py     Ryd( 3p)     0.00158       0.77568
     9    N    1  pz     Val( 2p)     1.83293      -0.21388
    10    N    1  pz     Ryd( 3p)     0.00520       0.73498
    11    N    1  dxy    Ryd( 3d)     0.00016       2.41112
    12    N    1  dxz    Ryd( 3d)     0.00163       2.29439
    13    N    1  dyz    Ryd( 3d)     0.00163       2.29439
    14    N    1  dx2y2  Ryd( 3d)     0.00016       2.41112
    15    N    1  dz2    Ryd( 3d)     0.00194       2.07964

    16    H    2  S      Val( 1S)     0.62250       0.13595
    17    H    2  S      Ryd( 2S)     0.00093       0.57864
    18    H    2  px     Ryd( 2p)     0.00034       2.31978
    19    H    2  py     Ryd( 2p)     0.00053       2.93330
    20    H    2  pz     Ryd( 2p)     0.00066       2.40560

    21    H    3  S      Val( 1S)     0.62250       0.13595
    22    H    3  S      Ryd( 2S)     0.00093       0.57864
    23    H    3  px     Ryd( 2p)     0.00048       2.77992
    24    H    3  py     Ryd( 2p)     0.00039       2.47316
    25    H    3  pz     Ryd( 2p)     0.00066       2.40560

    26    H    4  S      Val( 1S)     0.62250       0.13595
    27    H    4  S      Ryd( 2S)     0.00093       0.57864
    28    H    4  px     Ryd( 2p)     0.00048       2.77992
    29    H    4  py     Ryd( 2p)     0.00039       2.47316
    30    H    4  pz     Ryd( 2p)     0.00066       2.40560

 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1   -1.12513      1.99982     6.11102    0.01429     8.12513
      H    2    0.37504      0.00000     0.62250    0.00246     0.62496
      H    3    0.37504      0.00000     0.62250    0.00246     0.62496
      H    4    0.37504      0.00000     0.62250    0.00246     0.62496
 =======================================================================
   * Total *    0.00000      1.99982     7.97852    0.02166    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99982 ( 99.9908% of   2)
   Valence                    7.97852 ( 99.7315% of   8)
   Natural Minimal Basis      9.97834 ( 99.7834% of  10)
   Natural Rydberg Basis      0.02166 (  0.2166% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01)
      H    2            1S( 0.62)
      H    3            1S( 0.62)
      H    4            1S( 0.62)

 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.99428   0.00572      1   3   0   1     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99982 ( 99.991% of   2)
   Valence Lewis             7.99447 ( 99.931% of   8)
  ==================       ============================
   Total Lewis               9.99428 ( 99.943% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  10)
   Rydberg non-Lewis         0.00572 (  0.057% of  10)
  ==================       ============================
   Total non-Lewis           0.00572 (  0.057% of  10)
 --------------------------------------------------------

       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99909) BD ( 1) N   1 - H   2  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.0000
                                            0.0000  0.8155  0.0277 -0.2910  0.0052
                                            0.0000  0.0000 -0.0281 -0.0087  0.0014
                ( 31.17%)   0.5583* H   2 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0000 -0.0289  0.0072
     2. (1.99909) BD ( 1) N   1 - H   3  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000 -0.7062
                                           -0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                            0.0076  0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   3 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0250  0.0145  0.0072
     3. (1.99909) BD ( 1) N   1 - H   4  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.7062
                                            0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                           -0.0076 -0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   4 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000 -0.0250  0.0145  0.0072
     4. (1.99982) CR ( 1) N   1           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99721) LP ( 1) N   1           s( 25.39%)p 2.94( 74.52%)d 0.00(  0.10%)
                                            0.0001  0.5037 -0.0120  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.8618 -0.0505
                                            0.0000  0.0000  0.0000  0.0000 -0.0310
     6. (0.00000) RY*( 1) N   1           s( 99.98%)p 0.00(  0.02%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) N   1           s(100.00%)
     8. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    10. (0.00000) RY*( 5) N   1           s(  0.03%)p99.99( 99.97%)d 0.01(  0.00%)
    11. (0.00000) RY*( 6) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    12. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    13. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    14. (0.00000) RY*( 9) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    15. (0.00000) RY*(10) N   1           s(  0.02%)p 4.22(  0.08%)d99.99( 99.90%)
    16. (0.00112) RY*( 1) H   2           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0000  0.0017 -0.5217
    17. (0.00045) RY*( 2) H   2           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.0000  0.1501  0.8436
    18. (0.00034) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
    19. (0.00000) RY*( 4) H   2           s(  0.72%)p99.99( 99.28%)
    20. (0.00112) RY*( 1) H   3           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531 -0.0015 -0.0009 -0.5217
    21. (0.00045) RY*( 2) H   3           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156 -0.1300 -0.0751  0.8436
    22. (0.00034) RY*( 3) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000 -0.5000  0.8660  0.0000
    23. (0.00000) RY*( 4) H   3           s(  0.72%)p99.99( 99.28%)
    24. (0.00112) RY*( 1) H   4           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0015 -0.0009 -0.5217
    25. (0.00045) RY*( 2) H   4           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.1300 -0.0751  0.8436
    26. (0.00034) RY*( 3) H   4           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.5000  0.8660  0.0000
    27. (0.00000) RY*( 4) H   4           s(  0.72%)p99.99( 99.28%)
    28. (0.00000) BD*( 1) N   1 - H   2  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   2 s( 99.91%)p 0.00(  0.09%)
    29. (0.00000) BD*( 1) N   1 - H   3  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   3 s( 99.91%)p 0.00(  0.09%)
    30. (0.00000) BD*( 1) N   1 - H   4  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   4 s( 99.91%)p 0.00(  0.09%)

 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) N   1 - H   2   113.0   90.0   108.7   90.0   4.3      --     --    --
     2. BD (   1) N   1 - H   3   113.0  210.0   108.7  210.0   4.3      --     --    --
     3. BD (   1) N   1 - H   4   113.0  330.0   108.7  330.0   4.3      --     --    --
     5. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --

 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   5. LP (   1) N   1                / 16. RY*(   1) H   2                    1.01    1.43    0.034
   5. LP (   1) N   1                / 17. RY*(   2) H   2                    0.67    2.17    0.034
   5. LP (   1) N   1                / 20. RY*(   1) H   3                    1.01    1.43    0.034
   5. LP (   1) N   1                / 21. RY*(   2) H   3                    0.67    2.17    0.034
   5. LP (   1) N   1                / 24. RY*(   1) H   4                    1.01    1.43    0.034
   5. LP (   1) N   1                / 25. RY*(   2) H   4                    0.67    2.17    0.034

 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H3N)
     1. BD (   1) N   1 - H   2          1.99909    -0.60416   
     2. BD (   1) N   1 - H   3          1.99909    -0.60416   
     3. BD (   1) N   1 - H   4          1.99909    -0.60416   
     4. CR (   1) N   1                  1.99982   -14.16768   
     5. LP (   1) N   1                  1.99721    -0.31759  16(v),20(v),24(v),17(v)
                                                    21(v),25(v)
     6. RY*(   1) N   1                  0.00000     1.20804   
     7. RY*(   2) N   1                  0.00000     3.73002   
     8. RY*(   3) N   1                  0.00000     0.77341   
     9. RY*(   4) N   1                  0.00000     0.77341   
    10. RY*(   5) N   1                  0.00000     0.73750   
    11. RY*(   6) N   1                  0.00000     2.40909   
    12. RY*(   7) N   1                  0.00000     2.29072   
    13. RY*(   8) N   1                  0.00000     2.29050   
    14. RY*(   9) N   1                  0.00000     2.40932   
    15. RY*(  10) N   1                  0.00000     2.08106   
    16. RY*(   1) H   2                  0.00112     1.11309   
    17. RY*(   2) H   2                  0.00045     1.84866   
    18. RY*(   3) H   2                  0.00034     2.31978   
    19. RY*(   4) H   2                  0.00000     2.94716   
    20. RY*(   1) H   3                  0.00112     1.11309   
    21. RY*(   2) H   3                  0.00045     1.84866   
    22. RY*(   3) H   3                  0.00034     2.31978   
    23. RY*(   4) H   3                  0.00000     2.94716   
    24. RY*(   1) H   4                  0.00112     1.11309   
    25. RY*(   2) H   4                  0.00045     1.84866   
    26. RY*(   3) H   4                  0.00034     2.31978   
    27. RY*(   4) H   4                  0.00000     2.94716   
    28. BD*(   1) N   1 - H   2          0.00000     0.48617   
    29. BD*(   1) N   1 - H   3          0.00000     0.48617   
    30. BD*(   1) N   1 - H   4          0.00000     0.48617   
       -------------------------------
              Total Lewis    9.99428  ( 99.9428%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00572  (  0.0572%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 1|1| IMPERIAL COLLEGE-CHWS-139|FOpt|RB3LYP|6-31G(d,p)|H3N1|BC2116|01-M
 ar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid
 =ultrafine pop=(full,nbo)||nh3 optimization||0,1|N,0.,0.,-0.1033463757
 |H,-0.0000000006,-0.9371643335,0.294150323|H,-0.8116081201,0.468582167
 3,0.294150323|H,0.8116081207,0.4685821662,0.294150323||Version=EM64W-G
 09RevD.01|State=1-A1|HF=-56.5577687|RMSD=9.140e-009|RMSF=4.854e-006|Di
 pole=0.,0.,0.7265184|Quadrupole=0.6351994,0.6351994,-1.2703987,0.,0.,0
 .|PG=C03V [C3(N1),3SGV(H1)]||@

 BE LIKE A POSTAGE STAMP.  STICK TO ONE THING UNTIL
 YOU GET THERE -- JOSH BILLINGS
 Job cpu time:       0 days  0 hours  0 minutes 27.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Wed Mar 01 16:09:35 2017.
 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\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk"
 ----------------
 nh3 optimization
 ----------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 N,0,0.,0.,-0.1033463757
 H,0,-0.0000000006,-0.9371643335,0.294150323
 H,0,-0.8116081201,0.4685821673,0.294150323
 H,0,0.8116081207,0.4685821662,0.294150323
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.018          calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.018          calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.018          calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              105.7412         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              105.7412         calculate D2E/DX2 analytically  !
 ! A3    A(3,1,4)              105.7412         calculate D2E/DX2 analytically  !
 ! D1    D(2,1,4,3)           -111.8571         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000   -0.103346
      2          1           0        0.000000   -0.937164    0.294150
      3          1           0       -0.811608    0.468582    0.294150
      4          1           0        0.811608    0.468582    0.294150
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4
     1  N    0.000000
     2  H    1.017979   0.000000
     3  H    1.017979   1.623216   0.000000
     4  H    1.017979   1.623216   1.623216   0.000000
 Stoichiometry    H3N
 Framework group  C3V[C3(N),3SGV(H)]
 Deg. of freedom     2
 Full point group                 C3V     NOp   6
 Largest Abelian subgroup         CS      NOp   2
 Largest concise Abelian subgroup CS      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.119249
      2          1           0        0.000000    0.937164   -0.278248
      3          1           0       -0.811608   -0.468582   -0.278248
      4          1           0        0.811608   -0.468582   -0.278248
 ---------------------------------------------------------------------
 Rotational constants (GHZ):    293.7202192    293.7202192    190.3177498
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are    20 symmetry adapted cartesian basis functions of A'  symmetry.
 There are    10 symmetry adapted cartesian basis functions of A"  symmetry.
 There are    20 symmetry adapted basis functions of A'  symmetry.
 There are    10 symmetry adapted basis functions of A"  symmetry.
    30 basis functions,    49 primitive gaussians,    30 cartesian basis functions
     5 alpha electrons        5 beta electrons
       nuclear repulsion energy        11.8944738742 Hartrees.
 NAtoms=    4 NActive=    4 NUniq=    2 SFac= 4.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=    30 RedAO= T EigKep=  2.83D-02  NBF=    20    10
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=    20    10
 Initial guess from the checkpoint file:  "\\icnas1.cc.ic.ac.uk\bc2116\Desktop\1styearlab\bchen_nh3_optf_pop.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Initial guess orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
                 (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                 (E) (E) (A1)
 Keep R1 ints in memory in symmetry-blocked form, NReq=993785.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -56.5577687299     A.U. after    1 cycles
            NFock=  1  Conv=0.49D-09     -V/T= 2.0091
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    30
 NBasis=    30 NAE=     5 NBE=     5 NFC=     0 NFV=     0
 NROrb=     30 NOA=     5 NOB=     5 NVA=    25 NVB=    25
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     5 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=1111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 Keep R1 ints in memory in symmetry-blocked form, NReq=970448.
          There are     9 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     9.
      9 vectors produced by pass  0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00.
 AX will form     9 AO Fock derivatives at one time.
      9 vectors produced by pass  1 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-01 3.00D-01.
      9 vectors produced by pass  2 Test12= 1.39D-15 1.11D-08 XBig12= 3.21D-03 1.99D-02.
      9 vectors produced by pass  3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04.
      9 vectors produced by pass  4 Test12= 1.39D-15 1.11D-08 XBig12= 1.20D-09 1.25D-05.
      4 vectors produced by pass  5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-16
 Solved reduced A of dimension    49 with     9 vectors.
 Isotropic polarizability for W=    0.000000        8.57 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A1) (A1) (E) (E) (A1)
       Virtual   (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E)
                 (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1)
                 (E) (E) (A1)
 The electronic state is 1-A1.
 Alpha  occ. eigenvalues --  -14.30569  -0.84467  -0.45029  -0.45029  -0.25319
 Alpha virt. eigenvalues --    0.07985   0.16922   0.16922   0.67850   0.67850
 Alpha virt. eigenvalues --    0.71437   0.87555   0.87555   0.88555   1.13375
 Alpha virt. eigenvalues --    1.41877   1.41877   1.83045   2.09379   2.24225
 Alpha virt. eigenvalues --    2.24225   2.34634   2.34634   2.79264   2.95065
 Alpha virt. eigenvalues --    2.95065   3.19849   3.42897   3.42897   3.90459
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                        (A1)--O   (A1)--O   (E)--O    (E)--O    (A1)--O
     Eigenvalues --   -14.30569  -0.84467  -0.45029  -0.45029  -0.25319
   1 1   N  1S          0.99274  -0.20026   0.00000   0.00000  -0.07654
   2        2S          0.03460   0.41530   0.00000   0.00000   0.16192
   3        2PX         0.00000   0.00000   0.47878   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.47878   0.00000
   5        2PZ        -0.00146  -0.10804   0.00000   0.00000   0.55312
   6        3S          0.00385   0.41232   0.00000   0.00000   0.35255
   7        3PX         0.00000   0.00000   0.23043   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.23043   0.00000
   9        3PZ         0.00028  -0.04824   0.00000   0.00000   0.45259
  10        4XX        -0.00795  -0.00785   0.00000  -0.01178   0.00275
  11        4YY        -0.00795  -0.00785   0.00000   0.01178   0.00275
  12        4ZZ        -0.00810  -0.01070   0.00000   0.00000  -0.03761
  13        4XY         0.00000   0.00000  -0.01360   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.02982   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.02982   0.00000
  16 2   H  1S          0.00011   0.14703   0.00000   0.28242  -0.06580
  17        2S         -0.00042   0.02021   0.00000   0.20978  -0.06994
  18        3PX         0.00000   0.00000   0.01311   0.00000   0.00000
  19        3PY         0.00024  -0.01834   0.00000  -0.00708   0.00422
  20        3PZ        -0.00007   0.00522   0.00000   0.00687   0.01563
  21 3   H  1S          0.00011   0.14703  -0.24458  -0.14121  -0.06580
  22        2S         -0.00042   0.02021  -0.18168  -0.10489  -0.06994
  23        3PX        -0.00021   0.01588  -0.00203  -0.00874  -0.00365
  24        3PY        -0.00012   0.00917  -0.00874   0.00806  -0.00211
  25        3PZ        -0.00007   0.00522  -0.00595  -0.00344   0.01563
  26 4   H  1S          0.00011   0.14703   0.24458  -0.14121  -0.06580
  27        2S         -0.00042   0.02021   0.18168  -0.10489  -0.06994
  28        3PX         0.00021  -0.01588  -0.00203   0.00874   0.00365
  29        3PY        -0.00012   0.00917   0.00874   0.00806  -0.00211
  30        3PZ        -0.00007   0.00522   0.00595  -0.00344   0.01563
                           6         7         8         9        10
                        (A1)--V   (E)--V    (E)--V    (E)--V    (E)--V
     Eigenvalues --     0.07985   0.16922   0.16922   0.67850   0.67850
   1 1   N  1S         -0.12778   0.00000   0.00000   0.00000   0.00000
   2        2S          0.16739   0.00000   0.00000   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.41598  -0.34635   0.00000
   4        2PY         0.00000  -0.41598   0.00000   0.00000  -0.34635
   5        2PZ        -0.19609   0.00000   0.00000   0.00000   0.00000
   6        3S          1.81053   0.00000   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   1.00228   1.08766   0.00000
   8        3PY         0.00000  -1.00228   0.00000   0.00000   1.08766
   9        3PZ        -0.47381   0.00000   0.00000   0.00000   0.00000
  10        4XX        -0.04056  -0.00623   0.00000   0.00000   0.11800
  11        4YY        -0.04056   0.00623   0.00000   0.00000  -0.11800
  12        4ZZ        -0.03140   0.00000   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00719   0.13625   0.00000
  14        4XZ         0.00000   0.00000  -0.01449   0.08632   0.00000
  15        4YZ         0.00000   0.01449   0.00000   0.00000   0.08632
  16 2   H  1S         -0.05315   0.10314   0.00000   0.00000  -0.77133
  17        2S         -0.91769   1.63189   0.00000   0.00000   0.15062
  18        3PX         0.00000   0.00000   0.00805   0.05411   0.00000
  19        3PY        -0.00815   0.00014   0.00000   0.00000   0.00832
  20        3PZ         0.00265  -0.00539   0.00000   0.00000   0.01596
  21 3   H  1S         -0.05315  -0.05157   0.08932   0.66799   0.38566
  22        2S         -0.91769  -0.81595   1.41326  -0.13044  -0.07531
  23        3PX         0.00706   0.00355   0.00191   0.01977  -0.01983
  24        3PY         0.00407  -0.00601  -0.00355  -0.01983   0.04266
  25        3PZ         0.00265   0.00269  -0.00466  -0.01383  -0.00798
  26 4   H  1S         -0.05315  -0.05157  -0.08932  -0.66799   0.38566
  27        2S         -0.91769  -0.81595  -1.41326   0.13044  -0.07531
  28        3PX        -0.00706  -0.00355   0.00191   0.01977   0.01983
  29        3PY         0.00407  -0.00601   0.00355   0.01983   0.04266
  30        3PZ         0.00265   0.00269   0.00466   0.01383  -0.00798
                          11        12        13        14        15
                        (A1)--V   (E)--V    (E)--V    (A1)--V   (A1)--V
     Eigenvalues --     0.71437   0.87555   0.87555   0.88555   1.13375
   1 1   N  1S          0.01152   0.00000   0.00000   0.06786  -0.07922
   2        2S         -0.12802   0.00000   0.00000  -0.67802  -1.49869
   3        2PX         0.00000  -0.88746   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.88746   0.00000   0.00000
   5        2PZ        -0.96690   0.00000   0.00000   0.07975   0.15968
   6        3S         -0.16743   0.00000   0.00000   1.06827   3.94907
   7        3PX         0.00000   1.54924   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000  -1.54924   0.00000   0.00000
   9        3PZ         1.13535   0.00000   0.00000   0.05465  -0.74742
  10        4XX        -0.08156   0.00000   0.14604   0.05892  -0.37784
  11        4YY        -0.08156   0.00000  -0.14604   0.05892  -0.37784
  12        4ZZ        -0.04338   0.00000   0.00000  -0.21489  -0.04246
  13        4XY         0.00000  -0.16863   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.12871   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.12871   0.00000   0.00000
  16 2   H  1S          0.00345   0.00000  -0.46188   0.64625  -0.30297
  17        2S          0.20539   0.00000   1.58484  -0.58633  -0.77966
  18        3PX         0.00000  -0.03636   0.00000   0.00000   0.00000
  19        3PY        -0.05281   0.00000  -0.14791   0.11196  -0.01881
  20        3PZ         0.00870   0.00000   0.07698   0.01076  -0.08702
  21 3   H  1S          0.00345  -0.40000   0.23094   0.64625  -0.30297
  22        2S          0.20539   1.37251  -0.79242  -0.58633  -0.77966
  23        3PX         0.04573   0.10184  -0.07979  -0.09696   0.01629
  24        3PY         0.02640   0.07979  -0.00971  -0.05598   0.00941
  25        3PZ         0.00870   0.06667  -0.03849   0.01076  -0.08702
  26 4   H  1S          0.00345   0.40000   0.23094   0.64625  -0.30297
  27        2S          0.20539  -1.37251  -0.79242  -0.58633  -0.77966
  28        3PX        -0.04573   0.10184   0.07979   0.09696  -0.01629
  29        3PY         0.02640  -0.07979  -0.00971  -0.05598   0.00941
  30        3PZ         0.00870  -0.06667  -0.03849   0.01076  -0.08702
                          16        17        18        19        20
                        (E)--V    (E)--V    (A1)--V   (A2)--V   (E)--V
     Eigenvalues --     1.41877   1.41877   1.83045   2.09379   2.24225
   1 1   N  1S          0.00000   0.00000  -0.06529   0.00000   0.00000
   2        2S          0.00000   0.00000  -0.65063   0.00000   0.00000
   3        2PX         0.01933   0.00000   0.00000   0.00000  -0.15884
   4        2PY         0.00000   0.01933   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.01947   0.00000   0.00000
   6        3S          0.00000   0.00000   1.92995   0.00000   0.00000
   7        3PX         0.15545   0.00000   0.00000   0.00000   0.69174
   8        3PY         0.00000   0.15545   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -0.68234   0.00000   0.00000
  10        4XX         0.00000  -0.35775   0.25681   0.00000   0.00000
  11        4YY         0.00000   0.35775   0.25681   0.00000   0.00000
  12        4ZZ         0.00000   0.00000  -0.87788   0.00000   0.00000
  13        4XY        -0.41310   0.00000   0.00000   0.00000  -0.44904
  14        4XZ         0.51783   0.00000   0.00000   0.00000  -0.22624
  15        4YZ         0.00000   0.51783   0.00000   0.00000   0.00000
  16 2   H  1S          0.00000  -0.07433  -0.47187   0.00000   0.00000
  17        2S          0.00000  -0.02768  -0.28020   0.00000   0.00000
  18        3PX        -0.27506   0.00000   0.00000   0.58770  -0.34565
  19        3PY         0.00000   0.10269   0.00655   0.00000   0.00000
  20        3PZ         0.00000   0.26979   0.22796   0.00000   0.00000
  21 3   H  1S          0.06437   0.03716  -0.47187   0.00000   0.45302
  22        2S          0.02397   0.01384  -0.28020   0.00000   0.00451
  23        3PX         0.00825   0.16357  -0.00567  -0.29385  -0.44024
  24        3PY         0.16357  -0.18062  -0.00327   0.50897  -0.05461
  25        3PZ        -0.23364  -0.13489   0.22796   0.00000   0.30723
  26 4   H  1S         -0.06437   0.03716  -0.47187   0.00000  -0.45302
  27        2S         -0.02397   0.01384  -0.28020   0.00000  -0.00451
  28        3PX         0.00825  -0.16357   0.00567  -0.29385  -0.44024
  29        3PY        -0.16357  -0.18062  -0.00327  -0.50897   0.05461
  30        3PZ         0.23364  -0.13489   0.22796   0.00000  -0.30723
                          21        22        23        24        25
                        (E)--V    (E)--V    (E)--V    (A1)--V   (E)--V
     Eigenvalues --     2.24225   2.34634   2.34634   2.79264   2.95065
   1 1   N  1S          0.00000   0.00000   0.00000   0.00258   0.00000
   2        2S          0.00000   0.00000   0.00000  -0.15538   0.00000
   3        2PX         0.00000   0.00000   0.17571   0.00000   0.00000
   4        2PY        -0.15884   0.17571   0.00000   0.00000  -0.03648
   5        2PZ         0.00000   0.00000   0.00000  -0.09993   0.00000
   6        3S          0.00000   0.00000   0.00000   0.40960   0.00000
   7        3PX         0.00000   0.00000   0.06152   0.00000   0.00000
   8        3PY         0.69174   0.06152   0.00000   0.00000   0.37302
   9        3PZ         0.00000   0.00000   0.00000  -0.50878   0.00000
  10        4XX        -0.38888   0.34863   0.00000  -0.29379   0.65721
  11        4YY         0.38888  -0.34863   0.00000  -0.29379  -0.65721
  12        4ZZ         0.00000   0.00000   0.00000   0.76680   0.00000
  13        4XY         0.00000   0.00000   0.40256   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.58963   0.00000   0.00000
  15        4YZ        -0.22624   0.58963   0.00000   0.00000  -0.56642
  16 2   H  1S         -0.52310   0.34203   0.00000  -0.07345  -0.00832
  17        2S         -0.00521  -0.27317   0.00000  -0.12525  -0.15532
  18        3PX         0.00000   0.00000  -0.30571   0.00000   0.00000
  19        3PY        -0.47177   0.03875   0.00000   0.30778   0.10071
  20        3PZ        -0.35476  -0.58810   0.00000   0.56270   0.38692
  21 3   H  1S          0.26155  -0.17101  -0.29620  -0.07345   0.00416
  22        2S          0.00260   0.13659   0.23658  -0.12525   0.07766
  23        3PX        -0.05461   0.14915  -0.04737  -0.26654   0.38691
  24        3PY        -0.37718  -0.21959   0.14915  -0.15389  -0.56944
  25        3PZ         0.17738   0.29405   0.50931   0.56270  -0.19346
  26 4   H  1S          0.26155  -0.17101   0.29620  -0.07345   0.00416
  27        2S          0.00260   0.13659  -0.23658  -0.12525   0.07766
  28        3PX         0.05461  -0.14915  -0.04737   0.26654  -0.38691
  29        3PY        -0.37718  -0.21959  -0.14915  -0.15389  -0.56944
  30        3PZ         0.17738   0.29405  -0.50931   0.56270  -0.19346
                          26        27        28        29        30
                        (E)--V    (A1)--V   (E)--V    (E)--V    (A1)--V
     Eigenvalues --     2.95065   3.19849   3.42897   3.42897   3.90459
   1 1   N  1S          0.00000  -0.20400   0.00000   0.00000  -0.43095
   2        2S          0.00000   0.72557   0.00000   0.00000   0.89697
   3        2PX         0.03648   0.00000   0.84046   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.84046   0.00000
   5        2PZ         0.00000  -0.41196   0.00000   0.00000   0.39014
   6        3S          0.00000   2.02296   0.00000   0.00000   2.56990
   7        3PX        -0.37302   0.00000   0.98055   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.98055   0.00000
   9        3PZ         0.00000  -0.40242   0.00000   0.00000  -0.18351
  10        4XX         0.00000  -0.11246   0.00000  -0.82252  -1.76459
  11        4YY         0.00000  -0.11246   0.00000   0.82252  -1.76459
  12        4ZZ         0.00000  -0.69930   0.00000   0.00000  -1.34719
  13        4XY        -0.75889   0.00000  -0.94977   0.00000   0.00000
  14        4XZ         0.56642   0.00000  -0.88995   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.88995   0.00000
  16 2   H  1S          0.00000  -0.41678   0.00000  -1.04141   0.42432
  17        2S          0.00000  -0.45541   0.00000  -0.64734  -0.38183
  18        3PX         0.79283   0.00000  -0.08443   0.00000   0.00000
  19        3PY         0.00000   0.66576   0.00000   1.10896  -0.43623
  20        3PZ         0.00000  -0.28784   0.00000  -0.46430   0.25283
  21 3   H  1S         -0.00721  -0.41678   0.90189   0.52071   0.42432
  22        2S         -0.13451  -0.45541   0.56061   0.32367  -0.38183
  23        3PX         0.12268  -0.57656   0.81061   0.51676   0.37779
  24        3PY        -0.38691  -0.33288   0.51676   0.21391   0.21812
  25        3PZ         0.33509  -0.28784   0.40210   0.23215   0.25283
  26 4   H  1S          0.00721  -0.41678  -0.90189   0.52071   0.42432
  27        2S          0.13451  -0.45541  -0.56061   0.32367  -0.38183
  28        3PX         0.12268   0.57656   0.81061  -0.51676  -0.37779
  29        3PY         0.38691  -0.33288  -0.51676   0.21391   0.21812
  30        3PZ        -0.33509  -0.28784  -0.40210   0.23215   0.25283
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.06299
   2        2S         -0.12243   0.39979
   3        2PX         0.00000   0.00000   0.45846
   4        2PY         0.00000   0.00000   0.00000   0.45846
   5        2PZ        -0.04429   0.08929   0.00000   0.00000   0.63523
   6        3S         -0.21146   0.45692   0.00000   0.00000   0.30090
   7        3PX         0.00000   0.00000   0.22065   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.22065   0.00000
   9        3PZ        -0.04941   0.10652   0.00000   0.00000   0.51110
  10        4XX        -0.01305  -0.00618   0.00000  -0.01128   0.00476
  11        4YY        -0.01305  -0.00618   0.00000   0.01128   0.00476
  12        4ZZ        -0.00603  -0.02163   0.00000   0.00000  -0.03927
  13        4XY         0.00000   0.00000  -0.01303   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.02856   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.02856   0.00000
  16 2   H  1S         -0.04860   0.10082   0.00000   0.27043  -0.10457
  17        2S          0.00179  -0.00590   0.00000   0.20088  -0.08174
  18        3PX         0.00000   0.00000   0.01255   0.00000   0.00000
  19        3PY         0.00717  -0.01385   0.00000  -0.00678   0.00863
  20        3PZ        -0.00462   0.00939   0.00000   0.00658   0.01617
  21 3   H  1S         -0.04860   0.10082  -0.23420  -0.13522  -0.10457
  22        2S          0.00179  -0.00590  -0.17397  -0.10044  -0.08174
  23        3PX        -0.00621   0.01199  -0.00195  -0.00837  -0.00747
  24        3PY        -0.00359   0.00692  -0.00837   0.00772  -0.00431
  25        3PZ        -0.00462   0.00939  -0.00570  -0.00329   0.01617
  26 4   H  1S         -0.04860   0.10082   0.23420  -0.13522  -0.10457
  27        2S          0.00179  -0.00590   0.17397  -0.10044  -0.08174
  28        3PX         0.00621  -0.01199  -0.00195   0.00837   0.00747
  29        3PY        -0.00359   0.00692   0.00837   0.00772  -0.00431
  30        3PZ        -0.00462   0.00939   0.00570  -0.00329   0.01617
                           6         7         8         9        10
   6        3S          0.58863
   7        3PX         0.00000   0.10620
   8        3PY         0.00000   0.00000   0.10620
   9        3PZ         0.27935   0.00000   0.00000   0.41434
  10        4XX        -0.00460   0.00000  -0.00543   0.00324   0.00054
  11        4YY        -0.00460   0.00000   0.00543   0.00324  -0.00001
  12        4ZZ        -0.03541   0.00000   0.00000  -0.03302   0.00009
  13        4XY         0.00000  -0.00627   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01375   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01375   0.00000   0.00070
  16 2   H  1S          0.07485   0.00000   0.13016  -0.07375  -0.00933
  17        2S         -0.03266   0.00000   0.09668  -0.06526  -0.00564
  18        3PX         0.00000   0.00604   0.00000   0.00000   0.00000
  19        3PY        -0.01215   0.00000  -0.00326   0.00559   0.00047
  20        3PZ         0.01533   0.00000   0.00317   0.01365  -0.00016
  21 3   H  1S          0.07485  -0.11272  -0.06508  -0.07375   0.00065
  22        2S         -0.03266  -0.08373  -0.04834  -0.06526   0.00178
  23        3PX         0.01052  -0.00094  -0.00403  -0.00484  -0.00006
  24        3PY         0.00607  -0.00403   0.00371  -0.00279  -0.00034
  25        3PZ         0.01533  -0.00274  -0.00158   0.01365   0.00009
  26 4   H  1S          0.07485   0.11272  -0.06508  -0.07375   0.00065
  27        2S         -0.03266   0.08373  -0.04834  -0.06526   0.00178
  28        3PX        -0.01052  -0.00094   0.00403   0.00484   0.00006
  29        3PY         0.00607   0.00403   0.00371  -0.00279  -0.00034
  30        3PZ         0.01533   0.00274  -0.00158   0.01365   0.00009
                          11        12        13        14        15
  11        4YY         0.00054
  12        4ZZ         0.00009   0.00319
  13        4XY         0.00000   0.00000   0.00037
  14        4XZ         0.00000   0.00000   0.00081   0.00178
  15        4YZ        -0.00070   0.00000   0.00000   0.00000   0.00178
  16 2   H  1S          0.00398   0.00180   0.00000   0.00000  -0.01685
  17        2S          0.00425   0.00484   0.00000   0.00000  -0.01251
  18        3PX         0.00000   0.00000  -0.00036  -0.00078   0.00000
  19        3PY         0.00014   0.00007   0.00000   0.00000   0.00042
  20        3PZ         0.00017  -0.00129   0.00000   0.00000  -0.00041
  21 3   H  1S         -0.00600   0.00180   0.00665   0.01459   0.00842
  22        2S         -0.00317   0.00484   0.00494   0.01084   0.00626
  23        3PX        -0.00047  -0.00006   0.00006   0.00012   0.00052
  24        3PY         0.00004  -0.00004   0.00024   0.00052  -0.00048
  25        3PZ        -0.00008  -0.00129   0.00016   0.00036   0.00021
  26 4   H  1S         -0.00600   0.00180  -0.00665  -0.01459   0.00842
  27        2S         -0.00317   0.00484  -0.00494  -0.01084   0.00626
  28        3PX         0.00047   0.00006   0.00006   0.00012  -0.00052
  29        3PY         0.00004  -0.00004  -0.00024  -0.00052  -0.00048
  30        3PZ        -0.00008  -0.00129  -0.00016  -0.00036   0.00021
                          16        17        18        19        20
  16 2   H  1S          0.21141
  17        2S          0.13364   0.09862
  18        3PX         0.00000   0.00000   0.00034
  19        3PY        -0.00995  -0.00430   0.00000   0.00081
  20        3PZ         0.00336   0.00091   0.00000  -0.00016   0.00064
  21 3   H  1S         -0.02786  -0.04410  -0.00641  -0.00395  -0.00246
  22        2S         -0.04410  -0.03341  -0.00476   0.00015  -0.00342
  23        3PX         0.00021  -0.00251  -0.00005  -0.00049  -0.00007
  24        3PY         0.00753   0.00405  -0.00023  -0.00047   0.00014
  25        3PZ        -0.00246  -0.00342  -0.00016  -0.00001   0.00050
  26 4   H  1S         -0.02786  -0.04410   0.00641  -0.00395  -0.00246
  27        2S         -0.04410  -0.03341   0.00476   0.00015  -0.00342
  28        3PX        -0.00021   0.00251  -0.00005   0.00049   0.00007
  29        3PY         0.00753   0.00405   0.00023  -0.00047   0.00014
  30        3PZ        -0.00246  -0.00342   0.00016  -0.00001   0.00050
                          21        22        23        24        25
  21 3   H  1S          0.21141
  22        2S          0.13364   0.09862
  23        3PX         0.00861   0.00373   0.00069
  24        3PY         0.00497   0.00215   0.00020   0.00046
  25        3PZ         0.00336   0.00091   0.00014   0.00008   0.00064
  26 4   H  1S         -0.02786  -0.04410   0.00662  -0.00358  -0.00246
  27        2S         -0.04410  -0.03341   0.00225  -0.00420  -0.00342
  28        3PX        -0.00662  -0.00225  -0.00068  -0.00013  -0.00009
  29        3PY        -0.00358  -0.00420   0.00013   0.00015  -0.00013
  30        3PZ        -0.00246  -0.00342   0.00009  -0.00013   0.00050
                          26        27        28        29        30
  26 4   H  1S          0.21141
  27        2S          0.13364   0.09862
  28        3PX        -0.00861  -0.00373   0.00069
  29        3PY         0.00497   0.00215  -0.00020   0.00046
  30        3PZ         0.00336   0.00091  -0.00014   0.00008   0.00064
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.06299
   2        2S         -0.02721   0.39979
   3        2PX         0.00000   0.00000   0.45846
   4        2PY         0.00000   0.00000   0.00000   0.45846
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.63523
   6        3S         -0.03634   0.35434   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11458   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11458   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.26541
  10        4XX        -0.00066  -0.00393   0.00000   0.00000   0.00000
  11        4YY        -0.00066  -0.00393   0.00000   0.00000   0.00000
  12        4ZZ        -0.00030  -0.01376   0.00000   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   H  1S         -0.00165   0.02603   0.00000   0.08074   0.01324
  17        2S          0.00014  -0.00249   0.00000   0.03604   0.00622
  18        3PX         0.00000   0.00000   0.00185   0.00000   0.00000
  19        3PY        -0.00034   0.00408   0.00000   0.00205   0.00164
  20        3PZ        -0.00009   0.00117   0.00000   0.00125   0.00107
  21 3   H  1S         -0.00165   0.02603   0.06056   0.02019   0.01324
  22        2S          0.00014  -0.00249   0.02703   0.00901   0.00622
  23        3PX        -0.00026   0.00306   0.00037   0.00163   0.00123
  24        3PY        -0.00009   0.00102   0.00163   0.00027   0.00041
  25        3PZ        -0.00009   0.00117   0.00094   0.00031   0.00107
  26 4   H  1S         -0.00165   0.02603   0.06056   0.02019   0.01324
  27        2S          0.00014  -0.00249   0.02703   0.00901   0.00622
  28        3PX        -0.00026   0.00306   0.00037   0.00163   0.00123
  29        3PY        -0.00009   0.00102   0.00163   0.00027   0.00041
  30        3PZ        -0.00009   0.00117   0.00094   0.00031   0.00107
                           6         7         8         9        10
   6        3S          0.58863
   7        3PX         0.00000   0.10620
   8        3PY         0.00000   0.00000   0.10620
   9        3PZ         0.00000   0.00000   0.00000   0.41434
  10        4XX        -0.00308   0.00000   0.00000   0.00000   0.00054
  11        4YY        -0.00308   0.00000   0.00000   0.00000   0.00000
  12        4ZZ        -0.02373   0.00000   0.00000   0.00000   0.00003
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   H  1S          0.03036   0.00000   0.06631   0.01594  -0.00134
  17        2S         -0.02294   0.00000   0.04786   0.01370  -0.00213
  18        3PX         0.00000   0.00145   0.00000   0.00000   0.00000
  19        3PY         0.00239   0.00000   0.00009   0.00064  -0.00006
  20        3PZ         0.00128   0.00000   0.00036   0.00263  -0.00001
  21 3   H  1S          0.03036   0.04973   0.01658   0.01594   0.00025
  22        2S         -0.02294   0.03590   0.01197   0.01370   0.00076
  23        3PX         0.00179  -0.00004   0.00047   0.00048  -0.00001
  24        3PY         0.00060   0.00047   0.00065   0.00016  -0.00009
  25        3PZ         0.00128   0.00027   0.00009   0.00263   0.00002
  26 4   H  1S          0.03036   0.04973   0.01658   0.01594   0.00025
  27        2S         -0.02294   0.03590   0.01197   0.01370   0.00076
  28        3PX         0.00179  -0.00004   0.00047   0.00048  -0.00001
  29        3PY         0.00060   0.00047   0.00065   0.00016  -0.00009
  30        3PZ         0.00128   0.00027   0.00009   0.00263   0.00002
                          11        12        13        14        15
  11        4YY         0.00054
  12        4ZZ         0.00003   0.00319
  13        4XY         0.00000   0.00000   0.00037
  14        4XZ         0.00000   0.00000   0.00000   0.00178
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00178
  16 2   H  1S          0.00181   0.00036   0.00000   0.00000   0.00386
  17        2S          0.00188   0.00188   0.00000   0.00000   0.00059
  18        3PX         0.00000   0.00000  -0.00011   0.00011   0.00000
  19        3PY        -0.00004  -0.00002   0.00000   0.00000   0.00011
  20        3PZ         0.00005   0.00008   0.00000   0.00000  -0.00006
  21 3   H  1S         -0.00133   0.00036   0.00156   0.00290   0.00097
  22        2S         -0.00125   0.00188   0.00024   0.00044   0.00015
  23        3PX        -0.00011  -0.00001   0.00001   0.00002   0.00009
  24        3PY         0.00000   0.00000  -0.00002   0.00009   0.00002
  25        3PZ        -0.00001   0.00008   0.00003  -0.00005  -0.00002
  26 4   H  1S         -0.00133   0.00036   0.00156   0.00290   0.00097
  27        2S         -0.00125   0.00188   0.00024   0.00044   0.00015
  28        3PX        -0.00011  -0.00001   0.00001   0.00002   0.00009
  29        3PY         0.00000   0.00000  -0.00002   0.00009   0.00002
  30        3PZ        -0.00001   0.00008   0.00003  -0.00005  -0.00002
                          16        17        18        19        20
  16 2   H  1S          0.21141
  17        2S          0.08797   0.09862
  18        3PX         0.00000   0.00000   0.00034
  19        3PY         0.00000   0.00000   0.00000   0.00081
  20        3PZ         0.00000   0.00000   0.00000   0.00000   0.00064
  21 3   H  1S         -0.00096  -0.00844   0.00013   0.00014   0.00000
  22        2S         -0.00844  -0.01564   0.00028  -0.00002   0.00000
  23        3PX         0.00000  -0.00015   0.00000   0.00001   0.00000
  24        3PY         0.00027   0.00042   0.00001   0.00002   0.00000
  25        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
  26 4   H  1S         -0.00096  -0.00844   0.00013   0.00014   0.00000
  27        2S         -0.00844  -0.01564   0.00028  -0.00002   0.00000
  28        3PX         0.00000  -0.00015   0.00000   0.00001   0.00000
  29        3PY         0.00027   0.00042   0.00001   0.00002   0.00000
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21 3   H  1S          0.21141
  22        2S          0.08797   0.09862
  23        3PX         0.00000   0.00000   0.00069
  24        3PY         0.00000   0.00000   0.00000   0.00046
  25        3PZ         0.00000   0.00000   0.00000   0.00000   0.00064
  26 4   H  1S         -0.00096  -0.00844   0.00027   0.00000   0.00000
  27        2S         -0.00844  -0.01564   0.00027   0.00000   0.00000
  28        3PX         0.00027   0.00027   0.00004   0.00000   0.00000
  29        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26 4   H  1S          0.21141
  27        2S          0.08797   0.09862
  28        3PX         0.00000   0.00000   0.00069
  29        3PY         0.00000   0.00000   0.00000   0.00046
  30        3PZ         0.00000   0.00000   0.00000   0.00000   0.00064
     Gross orbital populations:
                           1
   1 1   N  1S          1.99198
   2        2S          0.79170
   3        2PX         0.75594
   4        2PY         0.75594
   5        2PZ         0.96718
   6        3S          0.90997
   7        3PX         0.39490
   8        3PY         0.39490
   9        3PZ         0.77846
  10        4XX        -0.00880
  11        4YY        -0.00880
  12        4ZZ        -0.02764
  13        4XY         0.00389
  14        4XZ         0.00869
  15        4YZ         0.00869
  16 2   H  1S          0.51679
  17        2S          0.21970
  18        3PX         0.00448
  19        3PY         0.01165
  20        3PZ         0.00837
  21 3   H  1S          0.51679
  22        2S          0.21970
  23        3PX         0.00986
  24        3PY         0.00627
  25        3PZ         0.00837
  26 4   H  1S          0.51679
  27        2S          0.21970
  28        3PX         0.00986
  29        3PY         0.00627
  30        3PZ         0.00837
          Condensed to atoms (all electrons):
               1          2          3          4
     1  N    6.703119   0.337966   0.337966   0.337966
     2  H    0.337966   0.487768  -0.032370  -0.032370
     3  H    0.337966  -0.032370   0.487768  -0.032370
     4  H    0.337966  -0.032370  -0.032370   0.487768
 Mulliken charges:
               1
     1  N   -0.717016
     2  H    0.239005
     3  H    0.239005
     4  H    0.239005
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 APT charges:
               1
     1  N   -0.391024
     2  H    0.130341
     3  H    0.130341
     4  H    0.130341
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
 Electronic spatial extent (au):  <R**2>=             26.2375
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=             -1.8466  Tot=              1.8466
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -6.1593   YY=             -6.1593   ZZ=             -8.7224
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.8544   YY=              0.8544   ZZ=             -1.7087
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.7688  ZZZ=             -1.6142  XYY=              0.0000
  XXY=             -0.7688  XXZ=             -0.8495  XZZ=              0.0000  YZZ=              0.0000
  YYZ=             -0.8495  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -9.7164 YYYY=             -9.7164 ZZZZ=             -9.7134 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=             -0.3116 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -3.2388 XXZZ=             -3.2736 YYZZ=             -3.2736
 XXYZ=              0.3116 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 1.189447387419D+01 E-N=-1.556684623718D+02  KE= 5.604584446775D+01
 Symmetry A'   KE= 5.342561861129D+01
 Symmetry A"   KE= 2.620225856460D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1         (A1)--O         -14.305686         21.960790
   2         (A1)--O          -0.844665          1.812553
   3         (E)--O           -0.450293          1.310113
   4         (E)--O           -0.450293          1.310113
   5         (A1)--O          -0.253186          1.629354
   6         (A1)--V           0.079849          1.024127
   7         (E)--V            0.169224          1.055090
   8         (E)--V            0.169224          1.055090
   9         (E)--V            0.678505          1.653207
  10         (E)--V            0.678505          1.653207
  11         (A1)--V           0.714367          2.707911
  12         (E)--V            0.875549          2.900595
  13         (E)--V            0.875549          2.900595
  14         (A1)--V           0.885551          2.592168
  15         (A1)--V           1.133749          2.048008
  16         (E)--V            1.418773          2.413196
  17         (E)--V            1.418773          2.413196
  18         (A1)--V           1.830452          2.869768
  19         (A2)--V           2.093793          2.922651
  20         (E)--V            2.242249          3.248057
  21         (E)--V            2.242249          3.248057
  22         (E)--V            2.346341          3.392861
  23         (E)--V            2.346341          3.392861
  24         (A1)--V           2.792638          3.726854
  25         (E)--V            2.950648          3.924493
  26         (E)--V            2.950648          3.924493
  27         (A1)--V           3.198494          5.751668
  28         (E)--V            3.428971          5.351881
  29         (E)--V            3.428971          5.351881
  30         (A1)--V           3.904586          8.821340
 Total kinetic energy from orbitals= 5.604584446775D+01
  Exact polarizability:   9.826   0.000   9.826   0.000   0.000   6.068
 Approx polarizability:  11.923   0.000  11.923   0.000   0.000   7.117
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: nh3 optimization                                                

 Storage needed:      2904 in NPA,      3721 in NBO ( 268435344 available)

 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99982     -14.16808
     2    N    1  S      Val( 2S)     1.53306      -0.57738
     3    N    1  S      Ryd( 3S)     0.00043       1.20840
     4    N    1  S      Ryd( 4S)     0.00000       3.73002
     5    N    1  px     Val( 2p)     1.37252      -0.16298
     6    N    1  px     Ryd( 3p)     0.00158       0.77568
     7    N    1  py     Val( 2p)     1.37252      -0.16298
     8    N    1  py     Ryd( 3p)     0.00158       0.77568
     9    N    1  pz     Val( 2p)     1.83293      -0.21388
    10    N    1  pz     Ryd( 3p)     0.00520       0.73498
    11    N    1  dxy    Ryd( 3d)     0.00016       2.41112
    12    N    1  dxz    Ryd( 3d)     0.00163       2.29439
    13    N    1  dyz    Ryd( 3d)     0.00163       2.29439
    14    N    1  dx2y2  Ryd( 3d)     0.00016       2.41112
    15    N    1  dz2    Ryd( 3d)     0.00194       2.07964

    16    H    2  S      Val( 1S)     0.62250       0.13595
    17    H    2  S      Ryd( 2S)     0.00093       0.57864
    18    H    2  px     Ryd( 2p)     0.00034       2.31978
    19    H    2  py     Ryd( 2p)     0.00053       2.93330
    20    H    2  pz     Ryd( 2p)     0.00066       2.40560

    21    H    3  S      Val( 1S)     0.62250       0.13595
    22    H    3  S      Ryd( 2S)     0.00093       0.57864
    23    H    3  px     Ryd( 2p)     0.00048       2.77992
    24    H    3  py     Ryd( 2p)     0.00039       2.47316
    25    H    3  pz     Ryd( 2p)     0.00066       2.40560

    26    H    4  S      Val( 1S)     0.62250       0.13595
    27    H    4  S      Ryd( 2S)     0.00093       0.57864
    28    H    4  px     Ryd( 2p)     0.00048       2.77992
    29    H    4  py     Ryd( 2p)     0.00039       2.47316
    30    H    4  pz     Ryd( 2p)     0.00066       2.40560

 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1   -1.12513      1.99982     6.11102    0.01429     8.12513
      H    2    0.37504      0.00000     0.62250    0.00246     0.62496
      H    3    0.37504      0.00000     0.62250    0.00246     0.62496
      H    4    0.37504      0.00000     0.62250    0.00246     0.62496
 =======================================================================
   * Total *    0.00000      1.99982     7.97852    0.02166    10.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       1.99982 ( 99.9908% of   2)
   Valence                    7.97852 ( 99.7315% of   8)
   Natural Minimal Basis      9.97834 ( 99.7834% of  10)
   Natural Rydberg Basis      0.02166 (  0.2166% of  10)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.53)2p( 4.58)3p( 0.01)3d( 0.01)
      H    2            1S( 0.62)
      H    3            1S( 0.62)
      H    4            1S( 0.62)

 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90     9.99428   0.00572      1   3   0   1     0      0    0.00
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      1.99982 ( 99.991% of   2)
   Valence Lewis             7.99447 ( 99.931% of   8)
  ==================       ============================
   Total Lewis               9.99428 ( 99.943% of  10)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  10)
   Rydberg non-Lewis         0.00572 (  0.057% of  10)
  ==================       ============================
   Total non-Lewis           0.00572 (  0.057% of  10)
 --------------------------------------------------------

       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99909) BD ( 1) N   1 - H   2  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.0000
                                            0.0000  0.8155  0.0277 -0.2910  0.0052
                                            0.0000  0.0000 -0.0281 -0.0087  0.0014
                ( 31.17%)   0.5583* H   2 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0000 -0.0289  0.0072
     2. (1.99909) BD ( 1) N   1 - H   3  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000 -0.7062
                                           -0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                            0.0076  0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   3 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000  0.0250  0.0145  0.0072
     3. (1.99909) BD ( 1) N   1 - H   4  
                ( 68.83%)   0.8297* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                                            0.0001  0.4986  0.0059  0.0000  0.7062
                                            0.0239 -0.4077 -0.0138 -0.2910  0.0052
                                           -0.0076 -0.0243  0.0140  0.0044  0.0014
                ( 31.17%)   0.5583* H   4 s( 99.91%)p 0.00(  0.09%)
                                            0.9996  0.0000 -0.0250  0.0145  0.0072
     4. (1.99982) CR ( 1) N   1           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99721) LP ( 1) N   1           s( 25.39%)p 2.94( 74.52%)d 0.00(  0.10%)
                                            0.0001  0.5037 -0.0120  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.8618 -0.0505
                                            0.0000  0.0000  0.0000  0.0000 -0.0310
     6. (0.00000) RY*( 1) N   1           s( 99.98%)p 0.00(  0.02%)d 0.00(  0.00%)
     7. (0.00000) RY*( 2) N   1           s(100.00%)
     8. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
     9. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    10. (0.00000) RY*( 5) N   1           s(  0.03%)p99.99( 99.97%)d 0.01(  0.00%)
    11. (0.00000) RY*( 6) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    12. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    13. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.12%)d99.99( 99.88%)
    14. (0.00000) RY*( 9) N   1           s(  0.00%)p 1.00(  0.01%)d99.99( 99.99%)
    15. (0.00000) RY*(10) N   1           s(  0.02%)p 4.22(  0.08%)d99.99( 99.90%)
    16. (0.00112) RY*( 1) H   2           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0000  0.0017 -0.5217
    17. (0.00045) RY*( 2) H   2           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.0000  0.1501  0.8436
    18. (0.00034) RY*( 3) H   2           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  1.0000  0.0000  0.0000
    19. (0.00000) RY*( 4) H   2           s(  0.72%)p99.99( 99.28%)
    20. (0.00112) RY*( 1) H   3           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531 -0.0015 -0.0009 -0.5217
    21. (0.00045) RY*( 2) H   3           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156 -0.1300 -0.0751  0.8436
    22. (0.00034) RY*( 3) H   3           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000 -0.5000  0.8660  0.0000
    23. (0.00000) RY*( 4) H   3           s(  0.72%)p99.99( 99.28%)
    24. (0.00112) RY*( 1) H   4           s( 72.78%)p 0.37( 27.22%)
                                            0.0038  0.8531  0.0015 -0.0009 -0.5217
    25. (0.00045) RY*( 2) H   4           s( 26.59%)p 2.76( 73.41%)
                                           -0.0017  0.5156  0.1300 -0.0751  0.8436
    26. (0.00034) RY*( 3) H   4           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.5000  0.8660  0.0000
    27. (0.00000) RY*( 4) H   4           s(  0.72%)p99.99( 99.28%)
    28. (0.00000) BD*( 1) N   1 - H   2  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   2 s( 99.91%)p 0.00(  0.09%)
    29. (0.00000) BD*( 1) N   1 - H   3  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   3 s( 99.91%)p 0.00(  0.09%)
    30. (0.00000) BD*( 1) N   1 - H   4  
                ( 31.17%)   0.5583* N   1 s( 24.86%)p 3.02( 75.05%)d 0.00(  0.09%)
                ( 68.83%)  -0.8297* H   4 s( 99.91%)p 0.00(  0.09%)

 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) N   1 - H   2   113.0   90.0   108.7   90.0   4.3      --     --    --
     2. BD (   1) N   1 - H   3   113.0  210.0   108.7  210.0   4.3      --     --    --
     3. BD (   1) N   1 - H   4   113.0  330.0   108.7  330.0   4.3      --     --    --
     5. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --

 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   5. LP (   1) N   1                / 16. RY*(   1) H   2                    1.01    1.43    0.034
   5. LP (   1) N   1                / 17. RY*(   2) H   2                    0.67    2.17    0.034
   5. LP (   1) N   1                / 20. RY*(   1) H   3                    1.01    1.43    0.034
   5. LP (   1) N   1                / 21. RY*(   2) H   3                    0.67    2.17    0.034
   5. LP (   1) N   1                / 24. RY*(   1) H   4                    1.01    1.43    0.034
   5. LP (   1) N   1                / 25. RY*(   2) H   4                    0.67    2.17    0.034

 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (H3N)
     1. BD (   1) N   1 - H   2          1.99909    -0.60416   
     2. BD (   1) N   1 - H   3          1.99909    -0.60416   
     3. BD (   1) N   1 - H   4          1.99909    -0.60416   
     4. CR (   1) N   1                  1.99982   -14.16768   
     5. LP (   1) N   1                  1.99721    -0.31759  16(v),20(v),24(v),17(v)
                                                    21(v),25(v)
     6. RY*(   1) N   1                  0.00000     1.20804   
     7. RY*(   2) N   1                  0.00000     3.73002   
     8. RY*(   3) N   1                  0.00000     0.77341   
     9. RY*(   4) N   1                  0.00000     0.77341   
    10. RY*(   5) N   1                  0.00000     0.73750   
    11. RY*(   6) N   1                  0.00000     2.40909   
    12. RY*(   7) N   1                  0.00000     2.29072   
    13. RY*(   8) N   1                  0.00000     2.29050   
    14. RY*(   9) N   1                  0.00000     2.40932   
    15. RY*(  10) N   1                  0.00000     2.08106   
    16. RY*(   1) H   2                  0.00112     1.11309   
    17. RY*(   2) H   2                  0.00045     1.84866   
    18. RY*(   3) H   2                  0.00034     2.31978   
    19. RY*(   4) H   2                  0.00000     2.94716   
    20. RY*(   1) H   3                  0.00112     1.11309   
    21. RY*(   2) H   3                  0.00045     1.84866   
    22. RY*(   3) H   3                  0.00034     2.31978   
    23. RY*(   4) H   3                  0.00000     2.94716   
    24. RY*(   1) H   4                  0.00112     1.11309   
    25. RY*(   2) H   4                  0.00045     1.84866   
    26. RY*(   3) H   4                  0.00034     2.31978   
    27. RY*(   4) H   4                  0.00000     2.94716   
    28. BD*(   1) N   1 - H   2          0.00000     0.48617   
    29. BD*(   1) N   1 - H   3          0.00000     0.48617   
    30. BD*(   1) N   1 - H   4          0.00000     0.48617   
       -------------------------------
              Total Lewis    9.99428  ( 99.9428%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.00572  (  0.0572%)
       -------------------------------
            Total unit  1   10.00000  (100.0000%)
           Charge unit  1    0.00000
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0473   -0.0025   -0.0017    1.9225    7.7017    7.7020
 Low frequencies --- 1089.5366 1693.9474 1693.9474
 Diagonal vibrational polarizability:
        0.1276755       0.1276760       3.2981628
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                     A1                      E                      E
 Frequencies --   1089.5366              1693.9474              1693.9474
 Red. masses --      1.1800                 1.0644                 1.0644
 Frc consts  --      0.8253                 1.7996                 1.7996
 IR Inten    --    145.3814                13.5533                13.5533
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.12    -0.07   0.00   0.00     0.00   0.07   0.00
     2   1     0.00  -0.21  -0.53     0.76   0.00   0.00     0.00   0.15   0.26
     3   1     0.18   0.11  -0.53     0.08  -0.39   0.22     0.39  -0.53  -0.13
     4   1    -0.18   0.11  -0.53     0.08   0.39  -0.22    -0.39  -0.53  -0.13
                      4                      5                      6
                     A1                      E                      E
 Frequencies --   3461.2932              3589.8170              3589.8170
 Red. masses --      1.0272                 1.0883                 1.0883
 Frc consts  --      7.2510                 8.2634                 8.2634
 IR Inten    --      1.0608                 0.2711                 0.2711
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   7     0.00   0.00   0.04     0.08   0.00   0.00     0.00   0.08   0.00
     2   1     0.00   0.55  -0.18     0.02   0.00   0.00     0.00  -0.75   0.31
     3   1    -0.47  -0.27  -0.18    -0.56  -0.34  -0.27    -0.34  -0.17  -0.15
     4   1     0.47  -0.27  -0.18    -0.56   0.34   0.27     0.34  -0.17  -0.15

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  7 and mass  14.00307
 Atom     2 has atomic number  1 and mass   1.00783
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Molecular mass:    17.02655 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     6.14442   6.14442   9.48278
           X           -0.55076   0.83467   0.00000
           Y            0.83467   0.55076   0.00000
           Z            0.00000   0.00000   1.00000
 This molecule is an oblate symmetric top.
 Rotational symmetry number  3.
 Rotational temperatures (Kelvin)     14.09633    14.09633     9.13380
 Rotational constants (GHZ):         293.72022   293.72022   190.31775
 Zero-point vibrational energy      90427.9 (Joules/Mol)
                                   21.61278 (Kcal/Mol)
 Vibrational temperatures:   1567.60  2437.21  2437.21  4980.02  5164.94
          (Kelvin)           5164.94
 
 Zero-point correction=                           0.034442 (Hartree/Particle)
 Thermal correction to Energy=                    0.037305
 Thermal correction to Enthalpy=                  0.038249
 Thermal correction to Gibbs Free Energy=         0.016403
 Sum of electronic and zero-point Energies=            -56.523327
 Sum of electronic and thermal Energies=               -56.520464
 Sum of electronic and thermal Enthalpies=             -56.519519
 Sum of electronic and thermal Free Energies=          -56.541366
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   23.409              6.326             45.979
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             34.441
 Rotational               0.889              2.981             11.463
 Vibrational             21.632              0.364              0.075
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.285150D-07         -7.544926        -17.372835
 Total V=0       0.198304D+09          8.297331         19.105311
 Vib (Bot)       0.144629D-15        -15.839746        -36.472362
 Vib (V=0)       0.100580D+01          0.002512          0.005784
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.276150D+07          6.441145         14.831285
 Rotational      0.713960D+02          1.853674          4.268242
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000    0.000014102
      2        1           0.000000000    0.000002423   -0.000004701
      3        1           0.000002098   -0.000001212   -0.000004701
      4        1          -0.000002098   -0.000001212   -0.000004701
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000014102 RMS     0.000004854
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000004360 RMS     0.000003804
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 The second derivative matrix:
                          R1        R2        R3        A1        A2
           R1           0.44950
           R2          -0.00256   0.44950
           R3          -0.00256  -0.00256   0.44950
           A1           0.00871   0.00871  -0.00722   0.05336
           A2           0.02141  -0.00142   0.02398  -0.04150   0.14023
           A3          -0.00142   0.02141   0.02398  -0.04150  -0.02109
           D1          -0.01807  -0.01807  -0.01191  -0.02514  -0.00319
                          A3        D1
           A3           0.14023
           D1          -0.00319   0.03080
 ITU=  0
     Eigenvalues ---    0.04541   0.15060   0.15954   0.44969   0.45385
     Eigenvalues ---    0.45404
 Angle between quadratic step and forces=  37.93 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00003465 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 4.30D-10 for atom     4.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.92370   0.00000   0.00000  -0.00002  -0.00002   1.92368
    R2        1.92370   0.00000   0.00000  -0.00002  -0.00002   1.92368
    R3        1.92370   0.00000   0.00000  -0.00002  -0.00002   1.92368
    A1        1.84553   0.00000   0.00000   0.00006   0.00006   1.84559
    A2        1.84553   0.00000   0.00000   0.00006   0.00006   1.84559
    A3        1.84553   0.00000   0.00000   0.00006   0.00006   1.84559
    D1       -1.95227   0.00000   0.00000  -0.00011  -0.00011  -1.95238
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.000072     0.001800     YES
 RMS     Displacement     0.000035     0.001200     YES
 Predicted change in Energy=-5.986273D-10
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.018          -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.018          -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.018          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              105.7412         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              105.7412         -DE/DX =    0.0                 !
 ! A3    A(3,1,4)              105.7412         -DE/DX =    0.0                 !
 ! D1    D(2,1,4,3)           -111.8571         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-CHWS-139|Freq|RB3LYP|6-31G(d,p)|H3N1|BC2116|01-M
 ar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31
 G(d,p) Freq||nh3 optimization||0,1|N,0.,0.,-0.1033463757|H,-0.00000000
 06,-0.9371643335,0.294150323|H,-0.8116081201,0.4685821673,0.294150323|
 H,0.8116081207,0.4685821662,0.294150323||Version=EM64W-G09RevD.01|Stat
 e=1-A1|HF=-56.5577687|RMSD=4.919e-010|RMSF=4.854e-006|ZeroPoint=0.0344
 422|Thermal=0.037305|Dipole=0.,0.,0.7265184|DipoleDeriv=-0.3088562,0.,
 0.,0.,-0.3088575,0.0000009,0.,0.0000014,-0.5553577,0.1613294,0.,0.,0.,
 0.0445758,0.093783,0.,0.1861546,0.1851192,0.0737638,0.0505561,0.081218
 9,0.050556,0.1321409,-0.0468918,0.161215,-0.0930776,0.1851192,0.073763
 8,-0.0505561,-0.0812189,-0.050556,0.1321409,-0.0468918,-0.161215,-0.09
 30776,0.1851192|Polar=9.8264558,0.,9.8264509,0.,0.0000052,6.0681364|PG
 =C03V [C3(N1),3SGV(H1)]|NImag=0||0.63154874,0.,0.63154885,0.,-0.000000
 06,0.22817151,-0.06038361,0.,0.,0.05982673,0.,-0.36064906,0.11894853,0
 .,0.39658030,0.,0.17857223,-0.07605719,0.,-0.14162491,0.07584615,-0.28
 558263,0.13001868,0.10301246,0.00027845,-0.00278048,0.00242642,0.31239
 190,0.13001873,-0.13544993,-0.05947425,0.03438013,-0.01796562,-0.01847
 366,-0.14581857,0.14401512,0.15464806,-0.08928610,-0.07605718,-0.01478
 545,0.01133817,0.00010552,-0.12265077,0.07081245,0.07584615,-0.2855826
 3,-0.13001868,-0.10301246,0.00027845,0.00278048,-0.00242642,-0.0270876
 6,-0.01858031,-0.01721187,0.31239190,-0.13001873,-0.13544993,-0.059474
 25,-0.03438013,-0.01796562,-0.01847366,0.01858031,0.00940048,0.0071354
 9,0.14581857,0.14401512,-0.15464806,-0.08928610,-0.07605718,0.01478545
 ,0.01133817,0.00010552,0.01721187,0.00713549,0.00010552,0.12265077,0.0
 7081245,0.07584615||0.,0.,-0.00001410,0.,-0.00000242,0.00000470,-0.000
 00210,0.00000121,0.00000470,0.00000210,0.00000121,0.00000470|||@

 LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.
 Job cpu time:       0 days  0 hours  0 minutes  9.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Wed Mar 01 16:09:44 2017.