View source for HS4018 N2 OPT.LOG

 Default is to use a total of   8 processors:
                                8 via shared-memory
                                1 via Linda
 Entering Link 1 = C:\G09W\l1.exe PID=      9512.
  
 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
                14-Mar-2019 
 ******************************************
 %chk=\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_o
 pt.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;
 ---------------
 N2 Optimisation
 ---------------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 N                     0.        0.        0.546 
 N                     0.        0.       -0.546 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.092          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    0.546000
      2          7           0        0.000000    0.000000   -0.546000
 ---------------------------------------------------------------------
 Stoichiometry    N2
 Framework group  D*H[C*(N.N)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.546000
      2          7           0        0.000000    0.000000   -0.546000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     60.5310951     60.5310951
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     8 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     8 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     8 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     8 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.7451311547 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 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=  5.98D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 ExpMin= 2.12D-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  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state of the initial guess is 1-SGG.
 Keep R1 ints in memory in symmetry-blocked form, NReq=995061.
 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) =  -109.523591113     A.U. after    8 cycles
            NFock=  8  Conv=0.49D-08     -V/T= 2.0089

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -14.44358 -14.44173  -1.13189  -0.54971  -0.46666
 Alpha  occ. eigenvalues --   -0.46666  -0.42736
 Alpha virt. eigenvalues --   -0.01764  -0.01764   0.41944   0.58765   0.60327
 Alpha virt. eigenvalues --    0.60327   0.64056   0.75352   0.75352   0.80251
 Alpha virt. eigenvalues --    1.25296   1.44563   1.44563   1.56010   1.56010
 Alpha virt. eigenvalues --    1.94745   1.94745   2.41532   2.60728   2.60728
 Alpha virt. eigenvalues --    2.84460   3.29224   3.59935
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O  (PIU)--O
     Eigenvalues --   -14.44358 -14.44173  -1.13189  -0.54971  -0.46666
   1 1   N  1S          0.70192   0.70212  -0.16128  -0.15189   0.00000
   2        2S          0.02481   0.02470   0.33916   0.33244   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.45421
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00123  -0.00231  -0.23241   0.21751   0.00000
   6        3S          0.00198   0.00568   0.18772   0.53592   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.23155
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00043  -0.00166  -0.03198   0.06423   0.00000
  10        4XX        -0.00571  -0.00608  -0.01382  -0.00107   0.00000
  11        4YY        -0.00571  -0.00608  -0.01382  -0.00107   0.00000
  12        4ZZ        -0.00575  -0.00405   0.02143  -0.03362   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000  -0.03912
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.70192  -0.70212  -0.16128   0.15189   0.00000
  17        2S          0.02481  -0.02470   0.33916  -0.33244   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.45421
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00123  -0.00231   0.23241   0.21751   0.00000
  21        3S          0.00198  -0.00568   0.18772  -0.53592   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.23155
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00043  -0.00166   0.03198   0.06423   0.00000
  25        4XX        -0.00571   0.00608  -0.01382   0.00107   0.00000
  26        4YY        -0.00571   0.00608  -0.01382   0.00107   0.00000
  27        4ZZ        -0.00575   0.00405   0.02143   0.03362   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.03912
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                       (PIU)--O  (SGG)--O  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --    -0.46666  -0.42736  -0.01764  -0.01764   0.41944
   1 1   N  1S          0.00000  -0.05898   0.00000   0.00000  -0.09834
   2        2S          0.00000   0.10554   0.00000   0.00000   0.24430
   3        2PX         0.00000   0.00000   0.00000   0.50396   0.00000
   4        2PY         0.45421   0.00000   0.50396   0.00000   0.00000
   5        2PZ         0.00000   0.45851   0.00000   0.00000  -0.10327
   6        3S          0.00000   0.34289   0.00000   0.00000   4.03516
   7        3PX         0.00000   0.00000   0.00000   0.56982   0.00000
   8        3PY         0.23155   0.00000   0.56982   0.00000   0.00000
   9        3PZ         0.00000   0.19306   0.00000   0.00000  -2.65890
  10        4XX         0.00000   0.00276   0.00000   0.00000   0.00024
  11        4YY         0.00000   0.00276   0.00000   0.00000   0.00024
  12        4ZZ         0.00000  -0.02897   0.00000   0.00000   0.05040
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.01337   0.00000
  15        4YZ        -0.03912   0.00000   0.01337   0.00000   0.00000
  16 2   N  1S          0.00000  -0.05898   0.00000   0.00000   0.09834
  17        2S          0.00000   0.10554   0.00000   0.00000  -0.24430
  18        2PX         0.00000   0.00000   0.00000  -0.50396   0.00000
  19        2PY         0.45421   0.00000  -0.50396   0.00000   0.00000
  20        2PZ         0.00000  -0.45851   0.00000   0.00000  -0.10327
  21        3S          0.00000   0.34289   0.00000   0.00000  -4.03516
  22        3PX         0.00000   0.00000   0.00000  -0.56982   0.00000
  23        3PY         0.23155   0.00000  -0.56982   0.00000   0.00000
  24        3PZ         0.00000  -0.19306   0.00000   0.00000  -2.65890
  25        4XX         0.00000   0.00276   0.00000   0.00000  -0.00024
  26        4YY         0.00000   0.00276   0.00000   0.00000  -0.00024
  27        4ZZ         0.00000  -0.02897   0.00000   0.00000  -0.05040
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.01337   0.00000
  30        4YZ         0.03912   0.00000   0.01337   0.00000   0.00000
                          11        12        13        14        15
                       (SGG)--V  (PIU)--V  (PIU)--V  (SGG)--V  (PIG)--V
     Eigenvalues --     0.58765   0.60327   0.60327   0.64056   0.75352
   1 1   N  1S          0.02760   0.00000   0.00000   0.01096   0.00000
   2        2S          0.44424   0.00000   0.00000  -0.73999   0.00000
   3        2PX         0.00000   0.62886   0.00000   0.00000  -0.68682
   4        2PY         0.00000   0.00000   0.62886   0.00000   0.00000
   5        2PZ        -0.36476   0.00000   0.00000  -0.37076   0.00000
   6        3S         -0.28521   0.00000   0.00000   1.04304   0.00000
   7        3PX         0.00000  -0.62707   0.00000   0.00000   1.22667
   8        3PY         0.00000   0.00000  -0.62707   0.00000   0.00000
   9        3PZ         0.90876   0.00000   0.00000   0.36398   0.00000
  10        4XX         0.04504   0.00000   0.00000  -0.15022   0.00000
  11        4YY         0.04504   0.00000   0.00000  -0.15022   0.00000
  12        4ZZ         0.14781   0.00000   0.00000  -0.17942   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.08372   0.00000   0.00000  -0.05113
  15        4YZ         0.00000   0.00000  -0.08372   0.00000   0.00000
  16 2   N  1S          0.02760   0.00000   0.00000   0.01096   0.00000
  17        2S          0.44424   0.00000   0.00000  -0.73999   0.00000
  18        2PX         0.00000   0.62886   0.00000   0.00000   0.68682
  19        2PY         0.00000   0.00000   0.62886   0.00000   0.00000
  20        2PZ         0.36476   0.00000   0.00000   0.37076   0.00000
  21        3S         -0.28521   0.00000   0.00000   1.04304   0.00000
  22        3PX         0.00000  -0.62707   0.00000   0.00000  -1.22667
  23        3PY         0.00000   0.00000  -0.62707   0.00000   0.00000
  24        3PZ        -0.90876   0.00000   0.00000  -0.36398   0.00000
  25        4XX         0.04504   0.00000   0.00000  -0.15022   0.00000
  26        4YY         0.04504   0.00000   0.00000  -0.15022   0.00000
  27        4ZZ         0.14781   0.00000   0.00000  -0.17942   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.08372   0.00000   0.00000  -0.05113
  30        4YZ         0.00000   0.00000   0.08372   0.00000   0.00000
                          16        17        18        19        20
                       (PIG)--V  (SGU)--V  (SGU)--V  (DLTG)--  (DLTG)--
     Eigenvalues --     0.75352   0.80251   1.25296   1.44563   1.44563
   1 1   N  1S          0.00000  -0.06904  -0.01965   0.00000   0.00000
   2        2S          0.00000  -0.26804  -1.27154   0.00000   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
   4        2PY        -0.68682   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.72242   0.29232   0.00000   0.00000
   6        3S          0.00000   1.53751   7.07368   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
   8        3PY         1.22667   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000  -0.13508  -3.18387   0.00000   0.00000
  10        4XX         0.00000  -0.01550  -0.23575   0.00000   0.56324
  11        4YY         0.00000  -0.01550  -0.23575   0.00000  -0.56324
  12        4ZZ         0.00000  -0.31788   0.03130   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.65037   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  15        4YZ        -0.05113   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.06904   0.01965   0.00000   0.00000
  17        2S          0.00000   0.26804   1.27154   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.68682   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.72242   0.29232   0.00000   0.00000
  21        3S          0.00000  -1.53751  -7.07368   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.00000
  23        3PY        -1.22667   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000  -0.13508  -3.18387   0.00000   0.00000
  25        4XX         0.00000   0.01550   0.23575   0.00000   0.56324
  26        4YY         0.00000   0.01550   0.23575   0.00000  -0.56324
  27        4ZZ         0.00000   0.31788  -0.03130   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.65037   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ        -0.05113   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (PIU)--V  (PIU)--V  (DLTU)--  (DLTU)--  (SGG)--V
     Eigenvalues --     1.56010   1.56010   1.94745   1.94745   2.41532
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.13222
   2        2S          0.00000   0.00000   0.00000   0.00000   0.34522
   3        2PX         0.00000   0.26923   0.00000   0.00000   0.00000
   4        2PY         0.26923   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.33082
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.53933
   7        3PX         0.00000  -0.05910   0.00000   0.00000   0.00000
   8        3PY        -0.05910   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.57521
  10        4XX         0.00000   0.00000   0.00000   0.67711   0.67771
  11        4YY         0.00000   0.00000   0.00000  -0.67711   0.67771
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55919
  13        4XY         0.00000   0.00000   0.78186   0.00000   0.00000
  14        4XZ         0.00000   0.59926   0.00000   0.00000   0.00000
  15        4YZ         0.59926   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.13222
  17        2S          0.00000   0.00000   0.00000   0.00000   0.34522
  18        2PX         0.00000   0.26923   0.00000   0.00000   0.00000
  19        2PY         0.26923   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.33082
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.53933
  22        3PX         0.00000  -0.05910   0.00000   0.00000   0.00000
  23        3PY        -0.05910   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.57521
  25        4XX         0.00000   0.00000   0.00000  -0.67711   0.67771
  26        4YY         0.00000   0.00000   0.00000   0.67711   0.67771
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.55919
  28        4XY         0.00000   0.00000  -0.78186   0.00000   0.00000
  29        4XZ         0.00000  -0.59926   0.00000   0.00000   0.00000
  30        4YZ        -0.59926   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
                       (PIG)--V  (PIG)--V  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     2.60728   2.60728   2.84460   3.29224   3.59935
   1 1   N  1S          0.00000   0.00000   0.00606  -0.24128  -0.35573
   2        2S          0.00000   0.00000   0.50362   1.29222   0.52586
   3        2PX        -0.25420   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.25420   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.12677  -0.14168   0.42791
   6        3S          0.00000   0.00000   3.25169   0.80834   4.07088
   7        3PX        -0.49247   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.49247   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.72108   0.06258  -1.27711
  10        4XX         0.00000   0.00000  -0.50137  -0.78565  -1.08321
  11        4YY         0.00000   0.00000  -0.50137  -0.78565  -1.08321
  12        4ZZ         0.00000   0.00000   1.34462  -1.11306  -1.19620
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.12282   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   1.12282   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000  -0.00606  -0.24128   0.35573
  17        2S          0.00000   0.00000  -0.50362   1.29222  -0.52586
  18        2PX         0.25420   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.25420   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.12677   0.14168   0.42791
  21        3S          0.00000   0.00000  -3.25169   0.80834  -4.07088
  22        3PX         0.49247   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.49247   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.72108  -0.06258  -1.27711
  25        4XX         0.00000   0.00000   0.50137  -0.78565   1.08321
  26        4YY         0.00000   0.00000   0.50137  -0.78565   1.08321
  27        4ZZ         0.00000   0.00000  -1.34462  -1.11306   1.19620
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.12282   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   1.12282   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.07644
   2        2S         -0.15332   0.47582
   3        2PX         0.00000   0.00000   0.41262
   4        2PY         0.00000   0.00000   0.00000   0.41262
   5        2PZ        -0.05016   0.08358   0.00000   0.00000   0.62313
   6        3S         -0.25304   0.55641   0.00000   0.00000   0.46029
   7        3PX         0.00000   0.00000   0.21035   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21035   0.00000
   9        3PZ        -0.03369   0.06170   0.00000   0.00000   0.21985
  10        4XX        -0.01209  -0.01009   0.00000   0.00000   0.00853
  11        4YY        -0.01209  -0.01009   0.00000   0.00000   0.00853
  12        4ZZ        -0.00704  -0.01442   0.00000   0.00000  -0.05112
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.03554   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.03554   0.00000
  16 2   N  1S          0.01229  -0.02071   0.00000   0.00000   0.08847
  17        2S         -0.02071   0.03131   0.00000   0.00000  -0.20543
  18        2PX         0.00000   0.00000   0.41262   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.41262   0.00000
  20        2PZ        -0.08847   0.20543   0.00000   0.00000  -0.43387
  21        3S          0.05661  -0.15679   0.00000   0.00000  -0.00593
  22        3PX         0.00000   0.00000   0.21035   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21035   0.00000
  24        3PZ        -0.00999   0.02354   0.00000   0.00000  -0.16395
  25        4XX         0.00433  -0.00806   0.00000   0.00000   0.00941
  26        4YY         0.00433  -0.00806   0.00000   0.00000   0.00941
  27        4ZZ        -0.01610   0.03069   0.00000   0.00000  -0.02191
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03554   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03554   0.00000
                           6         7         8         9        10
   6        3S          0.88011
   7        3PX         0.00000   0.10723
   8        3PY         0.00000   0.00000   0.10723
   9        3PZ         0.18921   0.00000   0.00000   0.08484
  10        4XX        -0.00454   0.00000   0.00000   0.00183   0.00054
  11        4YY        -0.00454   0.00000   0.00000   0.00183   0.00054
  12        4ZZ        -0.04793   0.00000   0.00000  -0.01687  -0.00057
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01812   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01812   0.00000   0.00000
  16 2   N  1S          0.05661   0.00000   0.00000   0.00999   0.00433
  17        2S         -0.15679   0.00000   0.00000  -0.02354  -0.00806
  18        2PX         0.00000   0.21035   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.21035   0.00000   0.00000
  20        2PZ         0.00593   0.00000   0.00000  -0.16395  -0.00941
  21        3S         -0.26885   0.00000   0.00000   0.05156  -0.00210
  22        3PX         0.00000   0.10723   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.10723   0.00000   0.00000
  24        3PZ        -0.05156   0.00000   0.00000  -0.06833  -0.00206
  25        4XX        -0.00210   0.00000   0.00000   0.00206   0.00039
  26        4YY        -0.00210   0.00000   0.00000   0.00206   0.00039
  27        4ZZ         0.02424   0.00000   0.00000  -0.00826  -0.00081
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01812   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01812   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00054
  12        4ZZ        -0.00057   0.00496
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00306
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00306
  16 2   N  1S          0.00433  -0.01610   0.00000   0.00000   0.00000
  17        2S         -0.00806   0.03069   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.03554   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.03554
  20        2PZ        -0.00941   0.02191   0.00000   0.00000   0.00000
  21        3S         -0.00210   0.02424   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.01812   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.01812
  24        3PZ        -0.00206   0.00826   0.00000   0.00000   0.00000
  25        4XX         0.00039  -0.00081   0.00000   0.00000   0.00000
  26        4YY         0.00039  -0.00081   0.00000   0.00000   0.00000
  27        4ZZ        -0.00081   0.00037   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00306   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00306
                          16        17        18        19        20
  16 2   N  1S          2.07644
  17        2S         -0.15332   0.47582
  18        2PX         0.00000   0.00000   0.41262
  19        2PY         0.00000   0.00000   0.00000   0.41262
  20        2PZ         0.05016  -0.08358   0.00000   0.00000   0.62313
  21        3S         -0.25304   0.55641   0.00000   0.00000  -0.46029
  22        3PX         0.00000   0.00000   0.21035   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21035   0.00000
  24        3PZ         0.03369  -0.06170   0.00000   0.00000   0.21985
  25        4XX        -0.01209  -0.01009   0.00000   0.00000  -0.00853
  26        4YY        -0.01209  -0.01009   0.00000   0.00000  -0.00853
  27        4ZZ        -0.00704  -0.01442   0.00000   0.00000   0.05112
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03554   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03554   0.00000
                          21        22        23        24        25
  21        3S          0.88011
  22        3PX         0.00000   0.10723
  23        3PY         0.00000   0.00000   0.10723
  24        3PZ        -0.18921   0.00000   0.00000   0.08484
  25        4XX        -0.00454   0.00000   0.00000  -0.00183   0.00054
  26        4YY        -0.00454   0.00000   0.00000  -0.00183   0.00054
  27        4ZZ        -0.04793   0.00000   0.00000   0.01687  -0.00057
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01812   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01812   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00054
  27        4ZZ        -0.00057   0.00496
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00306
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00306
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.07644
   2        2S         -0.03407   0.47582
   3        2PX         0.00000   0.00000   0.41262
   4        2PY         0.00000   0.00000   0.00000   0.41262
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.62313
   6        3S         -0.04349   0.43150   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.10923   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.10923   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.11417
  10        4XX        -0.00061  -0.00642   0.00000   0.00000   0.00000
  11        4YY        -0.00061  -0.00642   0.00000   0.00000   0.00000
  12        4ZZ        -0.00035  -0.00917   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   N  1S          0.00000  -0.00051   0.00000   0.00000  -0.00455
  17        2S         -0.00051   0.00711   0.00000   0.00000   0.06273
  18        2PX         0.00000   0.00000   0.05381   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.05381   0.00000
  20        2PZ        -0.00455   0.06273   0.00000   0.00000   0.15010
  21        3S          0.00406  -0.06067   0.00000   0.00000   0.00142
  22        3PX         0.00000   0.00000   0.05296   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.05296   0.00000
  24        3PZ        -0.00132   0.01335   0.00000   0.00000   0.01841
  25        4XX         0.00001  -0.00100   0.00000   0.00000  -0.00149
  26        4YY         0.00001  -0.00100   0.00000   0.00000  -0.00149
  27        4ZZ        -0.00202   0.01463   0.00000   0.00000   0.00961
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01053   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01053   0.00000
                           6         7         8         9        10
   6        3S          0.88011
   7        3PX         0.00000   0.10723
   8        3PY         0.00000   0.00000   0.10723
   9        3PZ         0.00000   0.00000   0.00000   0.08484
  10        4XX        -0.00304   0.00000   0.00000   0.00000   0.00054
  11        4YY        -0.00304   0.00000   0.00000   0.00000   0.00018
  12        4ZZ        -0.03213   0.00000   0.00000   0.00000  -0.00019
  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   N  1S          0.00406   0.00000   0.00000  -0.00132   0.00001
  17        2S         -0.06067   0.00000   0.00000   0.01335  -0.00100
  18        2PX         0.00000   0.05296   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.05296   0.00000   0.00000
  20        2PZ         0.00142   0.00000   0.00000   0.01841  -0.00149
  21        3S         -0.17117   0.00000   0.00000  -0.03120  -0.00069
  22        3PX         0.00000   0.06828   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.06828   0.00000   0.00000
  24        3PZ        -0.03120   0.00000   0.00000  -0.00422  -0.00102
  25        4XX        -0.00069   0.00000   0.00000  -0.00102   0.00007
  26        4YY        -0.00069   0.00000   0.00000  -0.00102   0.00002
  27        4ZZ         0.01097   0.00000   0.00000   0.00345  -0.00022
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00410   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00410   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00054
  12        4ZZ        -0.00019   0.00496
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00306
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00306
  16 2   N  1S          0.00001  -0.00202   0.00000   0.00000   0.00000
  17        2S         -0.00100   0.01463   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01053   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01053
  20        2PZ        -0.00149   0.00961   0.00000   0.00000   0.00000
  21        3S         -0.00069   0.01097   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00410   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00410
  24        3PZ        -0.00102   0.00345   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00022   0.00000   0.00000   0.00000
  26        4YY         0.00007  -0.00022   0.00000   0.00000   0.00000
  27        4ZZ        -0.00022   0.00017   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00134   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00134
                          16        17        18        19        20
  16 2   N  1S          2.07644
  17        2S         -0.03407   0.47582
  18        2PX         0.00000   0.00000   0.41262
  19        2PY         0.00000   0.00000   0.00000   0.41262
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.62313
  21        3S         -0.04349   0.43150   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.10923   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.10923   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.11417
  25        4XX        -0.00061  -0.00642   0.00000   0.00000   0.00000
  26        4YY        -0.00061  -0.00642   0.00000   0.00000   0.00000
  27        4ZZ        -0.00035  -0.00917   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21        3S          0.88011
  22        3PX         0.00000   0.10723
  23        3PY         0.00000   0.00000   0.10723
  24        3PZ         0.00000   0.00000   0.00000   0.08484
  25        4XX        -0.00304   0.00000   0.00000   0.00000   0.00054
  26        4YY        -0.00304   0.00000   0.00000   0.00000   0.00018
  27        4ZZ        -0.03213   0.00000   0.00000   0.00000  -0.00019
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00054
  27        4ZZ        -0.00019   0.00496
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00306
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00306
     Gross orbital populations:
                           1
   1 1   N  1S          1.99300
   2        2S          0.88591
   3        2PX         0.63916
   4        2PY         0.63916
   5        2PZ         0.97205
   6        3S          0.98195
   7        3PX         0.34180
   8        3PY         0.34180
   9        3PZ         0.19546
  10        4XX        -0.01384
  11        4YY        -0.01384
  12        4ZZ        -0.00068
  13        4XY         0.00000
  14        4XZ         0.01904
  15        4YZ         0.01904
  16 2   N  1S          1.99300
  17        2S          0.88591
  18        2PX         0.63916
  19        2PY         0.63916
  20        2PZ         0.97205
  21        3S          0.98195
  22        3PX         0.34180
  23        3PY         0.34180
  24        3PZ         0.19546
  25        4XX        -0.01384
  26        4YY        -0.01384
  27        4ZZ        -0.00068
  28        4XY         0.00000
  29        4XZ         0.01904
  30        4YZ         0.01904
          Condensed to atoms (all electrons):
               1          2
     1  N    6.441395   0.558605
     2  N    0.558605   6.441395
 Mulliken charges:
               1
     1  N    0.000000
     2  N    0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
     2  N    0.000000
 Electronic spatial extent (au):  <R**2>=             38.4063
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.0083   YY=            -10.0083   ZZ=            -11.5945
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5287   YY=              0.5287   ZZ=             -1.0574
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -7.9431 YYYY=             -7.9431 ZZZZ=            -30.0549 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6477 XXZZ=             -5.9760 YYZZ=             -5.9760
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.374513115468D+01 E-N=-3.032701054496D+02  KE= 1.085535733316D+02
 Symmetry AG   KE= 5.308977226544D+01
 Symmetry B1G  KE= 1.437057820275D-34
 Symmetry B2G  KE= 8.775015930458D-33
 Symmetry B3G  KE= 3.766292107791D-33
 Symmetry AU   KE= 4.720657527818D-34
 Symmetry B1U  KE= 4.864711591676D+01
 Symmetry B2U  KE= 3.408342574691D+00
 Symmetry B3U  KE= 3.408342574691D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGG)--O                -14.443582         21.952291
   2 (SGU)--O                -14.441734         21.971037
   3 (SGG)--O                 -1.131888          2.574633
   4 (SGU)--O                 -0.549712          2.352520
   5 (PIU)--O                 -0.466660          1.704171
   6 (PIU)--O                 -0.466660          1.704171
   7 (SGG)--O                 -0.427362          2.017962
   8 (PIG)--V                 -0.017642          2.074179
   9 (PIG)--V                 -0.017642          2.074179
  10 (SGU)--V                  0.419438          1.574694
  11 (SGG)--V                  0.587647          1.495003
  12 (PIU)--V                  0.603267          2.323276
  13 (PIU)--V                  0.603267          2.323276
  14 (SGG)--V                  0.640559          2.067598
  15 (PIG)--V                  0.753522          2.692053
  16 (PIG)--V                  0.753522          2.692053
  17 (SGU)--V                  0.802510          3.545316
  18 (SGU)--V                  1.252963          2.949298
  19 (DLTG)--V                 1.445627          2.590109
  20 (DLTG)--V                 1.445627          2.590109
  21 (PIU)--V                  1.560104          3.017550
  22 (PIU)--V                  1.560104          3.017550
  23 (DLTU)--V                 1.947452          3.103336
  24 (DLTU)--V                 1.947452          3.103336
  25 (SGG)--V                  2.415317          4.116834
  26 (PIG)--V                  2.607278          3.951585
  27 (PIG)--V                  2.607278          3.951585
  28 (SGU)--V                  2.844597          6.006739
  29 (SGG)--V                  3.292240          8.444444
  30 (SGU)--V                  3.599352          9.668341
 Total kinetic energy from orbitals= 1.085535733316D+02
 ******************************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: N2 Optimisation                                                 

 Storage needed:      2904 in NPA,      3709 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99974     -14.21927
     2    N    1  S      Val( 2S)     1.61580      -0.65780
     3    N    1  S      Ryd( 3S)     0.02263       0.91581
     4    N    1  S      Ryd( 4S)     0.00002       3.37888
     5    N    1  px     Val( 2p)     0.99531      -0.21903
     6    N    1  px     Ryd( 3p)     0.00003       0.67258
     7    N    1  py     Val( 2p)     0.99531      -0.21903
     8    N    1  py     Ryd( 3p)     0.00003       0.67258
     9    N    1  pz     Val( 2p)     1.34953      -0.18298
    10    N    1  pz     Ryd( 3p)     0.00696       0.62426
    11    N    1  dxy    Ryd( 3d)     0.00000       1.69654
    12    N    1  dxz    Ryd( 3d)     0.00467       2.06639
    13    N    1  dyz    Ryd( 3d)     0.00467       2.06639
    14    N    1  dx2y2  Ryd( 3d)     0.00000       1.69654
    15    N    1  dz2    Ryd( 3d)     0.00531       2.57126

    16    N    2  S      Cor( 1S)     1.99974     -14.21927
    17    N    2  S      Val( 2S)     1.61580      -0.65780
    18    N    2  S      Ryd( 3S)     0.02263       0.91581
    19    N    2  S      Ryd( 4S)     0.00002       3.37888
    20    N    2  px     Val( 2p)     0.99531      -0.21903
    21    N    2  px     Ryd( 3p)     0.00003       0.67258
    22    N    2  py     Val( 2p)     0.99531      -0.21903
    23    N    2  py     Ryd( 3p)     0.00003       0.67258
    24    N    2  pz     Val( 2p)     1.34953      -0.18298
    25    N    2  pz     Ryd( 3p)     0.00696       0.62426
    26    N    2  dxy    Ryd( 3d)     0.00000       1.69654
    27    N    2  dxz    Ryd( 3d)     0.00467       2.06639
    28    N    2  dyz    Ryd( 3d)     0.00467       2.06639
    29    N    2  dx2y2  Ryd( 3d)     0.00000       1.69654
    30    N    2  dz2    Ryd( 3d)     0.00531       2.57126


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1    0.00000      1.99974     4.95595    0.04431     7.00000
      N    2    0.00000      1.99974     4.95595    0.04431     7.00000
 =======================================================================
   * Total *    0.00000      3.99948     9.91189    0.08862    14.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       3.99948 ( 99.9871% of   4)
   Valence                    9.91189 ( 99.1189% of  10)
   Natural Minimal Basis     13.91138 ( 99.3670% of  14)
   Natural Rydberg Basis      0.08862 (  0.6330% of  14)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01)
      N    2      [core]2S( 1.62)2p( 3.34)3S( 0.02)3p( 0.01)3d( 0.01)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    13.98589   0.01411      2   3   0   2     0      0    0.03
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      3.99948 ( 99.987% of   4)
   Valence Lewis             9.98641 ( 99.864% of  10)
  ==================       ============================
   Total Lewis              13.98589 ( 99.899% of  14)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  14)
   Rydberg non-Lewis         0.01411 (  0.101% of  14)
  ==================       ============================
   Total non-Lewis           0.01411 (  0.101% of  14)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s( 38.64%)p 1.58( 60.96%)d 0.01(  0.40%)
                                            0.0000 -0.6095  0.1220 -0.0016  0.0000
                                            0.0000  0.0000  0.0000  0.7791 -0.0501
                                            0.0000  0.0000  0.0000  0.0000 -0.0635
                ( 50.00%)   0.7071* N   2 s( 38.64%)p 1.58( 60.96%)d 0.01(  0.40%)
                                            0.0000 -0.6095  0.1220 -0.0016  0.0000
                                            0.0000  0.0000  0.0000 -0.7791  0.0501
                                            0.0000  0.0000  0.0000  0.0000 -0.0635
     2. (2.00000) BD ( 2) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)
                                            0.0000  0.0000  0.0000  0.0000  0.9977
                                            0.0052  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0683  0.0000  0.0000  0.0000
                ( 50.00%)   0.7071* N   2 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)
                                            0.0000  0.0000  0.0000  0.0000  0.9977
                                            0.0052  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0683  0.0000  0.0000  0.0000
     3. (2.00000) BD ( 3) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9977  0.0052  0.0000  0.0000
                                            0.0000  0.0000 -0.0683  0.0000  0.0000
                ( 50.00%)   0.7071* N   2 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9977  0.0052  0.0000  0.0000
                                            0.0000  0.0000  0.0683  0.0000  0.0000
     4. (1.99974) CR ( 1) N   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99974) CR ( 1) N   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     6. (1.99320) LP ( 1) N   1           s( 62.65%)p 0.60( 37.30%)d 0.00(  0.05%)
                                           -0.0003  0.7901  0.0470 -0.0006  0.0000
                                            0.0000  0.0000  0.0000  0.6103  0.0231
                                            0.0000  0.0000  0.0000  0.0000 -0.0234
     7. (1.99320) LP ( 1) N   2           s( 62.65%)p 0.60( 37.30%)d 0.00(  0.05%)
                                           -0.0003  0.7901  0.0470 -0.0006  0.0000
                                            0.0000  0.0000  0.0000 -0.6103 -0.0231
                                            0.0000  0.0000  0.0000  0.0000 -0.0234
     8. (0.00701) RY*( 1) N   1           s( 48.10%)p 1.03( 49.51%)d 0.05(  2.39%)
                                            0.0000  0.0637  0.6885  0.0534  0.0000
                                            0.0000  0.0000  0.0000 -0.1151 -0.6942
                                            0.0000  0.0000  0.0000  0.0000 -0.1546
     9. (0.00004) RY*( 2) N   1           s( 43.19%)p 0.68( 29.47%)d 0.63( 27.33%)
    10. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    11. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    12. (0.00000) RY*( 5) N   1           s( 99.95%)p 0.00(  0.03%)d 0.00(  0.02%)
    13. (0.00000) RY*( 6) N   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    14. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.47%)d99.99( 99.53%)
    15. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.47%)d99.99( 99.53%)
    16. (0.00000) RY*( 9) N   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    17. (0.00000) RY*(10) N   1           s(  7.48%)p 3.04( 22.73%)d 9.34( 69.80%)
    18. (0.00701) RY*( 1) N   2           s( 48.10%)p 1.03( 49.51%)d 0.05(  2.39%)
                                            0.0000  0.0637  0.6885  0.0534  0.0000
                                            0.0000  0.0000  0.0000  0.1151  0.6942
                                            0.0000  0.0000  0.0000  0.0000 -0.1546
    19. (0.00004) RY*( 2) N   2           s( 43.19%)p 0.68( 29.47%)d 0.63( 27.33%)
    20. (0.00000) RY*( 3) N   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    21. (0.00000) RY*( 4) N   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    22. (0.00000) RY*( 5) N   2           s( 99.95%)p 0.00(  0.03%)d 0.00(  0.02%)
    23. (0.00000) RY*( 6) N   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7) N   2           s(  0.00%)p 1.00(  0.47%)d99.99( 99.53%)
    25. (0.00000) RY*( 8) N   2           s(  0.00%)p 1.00(  0.47%)d99.99( 99.53%)
    26. (0.00000) RY*( 9) N   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00000) RY*(10) N   2           s(  7.48%)p 3.04( 22.73%)d 9.34( 69.80%)
    28. (0.00000) BD*( 1) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s( 38.64%)p 1.58( 60.96%)d 0.01(  0.40%)
                ( 50.00%)  -0.7071* N   2 s( 38.64%)p 1.58( 60.96%)d 0.01(  0.40%)
    29. (0.00000) BD*( 2) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)
                ( 50.00%)  -0.7071* N   2 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)
    30. (0.00000) BD*( 3) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)
                ( 50.00%)  -0.7071* N   2 s(  0.00%)p 1.00( 99.53%)d 0.00(  0.47%)


 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
 ========================================================================================
     2. BD (   2) N   1 - N   2   180.0    0.0    90.0    0.0  90.0     90.0    0.0  90.0
     3. BD (   3) N   1 - N   2   180.0    0.0    90.0   90.0  90.0     90.0   90.0  90.0
     6. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --
     7. LP (   1) N   2             --     --    180.0    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 - N   2        /  8. RY*(   1) N   1                    0.54    2.00    0.030
   1. BD (   1) N   1 - N   2        / 18. RY*(   1) N   2                    0.54    2.00    0.030
   4. CR (   1) N   1                / 18. RY*(   1) N   2                    4.17   14.96    0.223
   5. CR (   1) N   2                /  8. RY*(   1) N   1                    4.17   14.96    0.223
   6. LP (   1) N   1                / 18. RY*(   1) N   2                    7.94    1.38    0.093
   7. LP (   1) N   2                /  8. RY*(   1) N   1                    7.94    1.38    0.093


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (N2)
     1. BD (   1) N   1 - N   2          2.00000    -1.26507  8(g),18(g)
     2. BD (   2) N   1 - N   2          2.00000    -0.46666   
     3. BD (   3) N   1 - N   2          2.00000    -0.46666   
     4. CR (   1) N   1                  1.99974   -14.22001  18(v)
     5. CR (   1) N   2                  1.99974   -14.22001  8(v)
     6. LP (   1) N   1                  1.99320    -0.63649  18(v)
     7. LP (   1) N   2                  1.99320    -0.63649  8(v)
     8. RY*(   1) N   1                  0.00701     0.73966   
     9. RY*(   2) N   1                  0.00004     1.42903   
    10. RY*(   3) N   1                  0.00000     0.67344   
    11. RY*(   4) N   1                  0.00000     0.67344   
    12. RY*(   5) N   1                  0.00000     3.33328   
    13. RY*(   6) N   1                  0.00000     1.69654   
    14. RY*(   7) N   1                  0.00000     2.06236   
    15. RY*(   8) N   1                  0.00000     2.06236   
    16. RY*(   9) N   1                  0.00000     1.69654   
    17. RY*(  10) N   1                  0.00000     1.94741   
    18. RY*(   1) N   2                  0.00701     0.73966   
    19. RY*(   2) N   2                  0.00004     1.42903   
    20. RY*(   3) N   2                  0.00000     0.67344   
    21. RY*(   4) N   2                  0.00000     0.67344   
    22. RY*(   5) N   2                  0.00000     3.33328   
    23. RY*(   6) N   2                  0.00000     1.69654   
    24. RY*(   7) N   2                  0.00000     2.06236   
    25. RY*(   8) N   2                  0.00000     2.06236   
    26. RY*(   9) N   2                  0.00000     1.69654   
    27. RY*(  10) N   2                  0.00000     1.94741   
    28. BD*(   1) N   1 - N   2          0.00000     0.93966   
    29. BD*(   2) N   1 - N   2          0.00000     0.03491   
    30. BD*(   3) N   1 - N   2          0.00000     0.03491   
       -------------------------------
              Total Lewis   13.98589  ( 99.8992%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.01411  (  0.1008%)
       -------------------------------
            Total unit  1   14.00000  (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    0.042835196
      2        7           0.000000000    0.000000000   -0.042835196
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.042835196 RMS     0.024730912

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.042835196 RMS     0.042835196
 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
           R1           1.85037
 ITU=  0
     Eigenvalues ---    1.85037
 RFO step:  Lambda=-9.91083226D-04 EMin= 1.85037111D+00
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.01636042 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 7.08D-19 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.06358   0.04284   0.00000   0.02314   0.02314   2.08672
         Item               Value     Threshold  Converged?
 Maximum Force            0.042835     0.000450     NO 
 RMS     Force            0.042835     0.000300     NO 
 Maximum Displacement     0.011569     0.001800     NO 
 RMS     Displacement     0.016360     0.001200     NO 
 Predicted change in Energy=-4.958069D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.552122
      2          7           0        0.000000    0.000000   -0.552122
 ---------------------------------------------------------------------
 Stoichiometry    N2
 Framework group  D*H[C*(N.N)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.552122
      2          7           0        0.000000    0.000000   -0.552122
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     59.1962227     59.1962227
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     8 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     8 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     8 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     8 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.4818497628 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 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=  6.31D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 Initial guess from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_opt.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  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
       Virtual   (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU)
                 (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=995061.
 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) =  -109.524124171     A.U. after    6 cycles
            NFock=  6  Conv=0.44D-08     -V/T= 2.0096
 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    0.003807942
      2        7           0.000000000    0.000000000   -0.003807942
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003807942 RMS     0.002198516

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.003807942 RMS     0.003807942
 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= -5.33D-04 DEPred=-4.96D-04 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 2.31D-02 DXNew= 5.0454D-01 6.9411D-02
 Trust test= 1.08D+00 RLast= 2.31D-02 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.68678
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.68678
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.68678070D+00
 Quartic linear search produced a step of  0.10243.
 Iteration  1 RMS(Cart)=  0.00167584 RMS(Int)=  0.00000000
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 7.26D-20 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.08672   0.00381   0.00237   0.00000   0.00237   2.08909
         Item               Value     Threshold  Converged?
 Maximum Force            0.003808     0.000450     NO 
 RMS     Force            0.003808     0.000300     NO 
 Maximum Displacement     0.001185     0.001800     YES
 RMS     Displacement     0.001676     0.001200     NO 
 Predicted change in Energy=-4.287585D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.552749
      2          7           0        0.000000    0.000000   -0.552749
 ---------------------------------------------------------------------
 Stoichiometry    N2
 Framework group  D*H[C*(N.N)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.552749
      2          7           0        0.000000    0.000000   -0.552749
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     59.0619871     59.0619871
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     8 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     8 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     8 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     8 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.4552104708 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 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=  6.34D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 Initial guess from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_opt.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  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
       Virtual   (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG)
                 (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU)
                 (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=995061.
 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) =  -109.524128676     A.U. after    6 cycles
            NFock=  6  Conv=0.44D-09     -V/T= 2.0097
 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   -0.000001043
      2        7           0.000000000    0.000000000    0.000001043
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000001043 RMS     0.000000602

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Internal  Forces:  Max     0.000001043 RMS     0.000001043
 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 -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    2    3
 DE= -4.50D-06 DEPred=-4.29D-06 R= 1.05D+00
 TightC=F SS=  1.41D+00  RLast= 2.37D-03 DXNew= 5.0454D-01 7.1100D-03
 Trust test= 1.05D+00 RLast= 2.37D-03 DXMaxT set to 3.00D-01
 The second derivative matrix:
                          R1
           R1           1.60717
 ITU=  1  1
 Use linear search instead of GDIIS.
     Eigenvalues ---    1.60717
 RFO step:  Lambda= 0.00000000D+00 EMin= 1.60717128D+00
 Quartic linear search produced a step of -0.00028.
 Iteration  1 RMS(Cart)=  0.00000046 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.00D-23 for atom     2.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.08909   0.00000   0.00000   0.00000   0.00000   2.08909
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-3.383683D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1055         -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    0.552749
      2          7           0        0.000000    0.000000   -0.552749
 ---------------------------------------------------------------------
 Stoichiometry    N2
 Framework group  D*H[C*(N.N)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.552749
      2          7           0        0.000000    0.000000   -0.552749
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     59.0619871     59.0619871

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

            Population analysis using the SCF density.

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

 Orbital symmetries:
       Occupied  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -14.44676 -14.44512  -1.12383  -0.55342  -0.46240
 Alpha  occ. eigenvalues --   -0.46240  -0.42688
 Alpha virt. eigenvalues --   -0.02412  -0.02412   0.41366   0.59105   0.60590
 Alpha virt. eigenvalues --    0.60590   0.64005   0.75115   0.75115   0.78521
 Alpha virt. eigenvalues --    1.23891   1.44991   1.44991   1.54800   1.54800
 Alpha virt. eigenvalues --    1.93901   1.93901   2.40434   2.59370   2.59370
 Alpha virt. eigenvalues --    2.81673   3.28940   3.58818
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O  (PIU)--O
     Eigenvalues --   -14.44676 -14.44512  -1.12383  -0.55342  -0.46240
   1 1   N  1S          0.70195   0.70211  -0.16017  -0.15234   0.00000
   2        2S          0.02476   0.02456   0.33962   0.33497   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.45359
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00120  -0.00217  -0.22970   0.21418   0.00000
   6        3S          0.00196   0.00542   0.19062   0.53486   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.23422
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00043  -0.00156  -0.03272   0.06240   0.00000
  10        4XX        -0.00568  -0.00604  -0.01354  -0.00123   0.00000
  11        4YY        -0.00568  -0.00604  -0.01354  -0.00123   0.00000
  12        4ZZ        -0.00575  -0.00410   0.02120  -0.03356   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000  -0.03878
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.70195  -0.70211  -0.16017   0.15234   0.00000
  17        2S          0.02476  -0.02456   0.33962  -0.33497   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.45359
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00120  -0.00217   0.22970   0.21418   0.00000
  21        3S          0.00196  -0.00542   0.19062  -0.53486   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.23422
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00043  -0.00156   0.03272   0.06240   0.00000
  25        4XX        -0.00568   0.00604  -0.01354   0.00123   0.00000
  26        4YY        -0.00568   0.00604  -0.01354   0.00123   0.00000
  27        4ZZ        -0.00575   0.00410   0.02120   0.03356   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.03878
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                       (PIU)--O  (SGG)--O  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --    -0.46240  -0.42688  -0.02412  -0.02412   0.41366
   1 1   N  1S          0.00000  -0.05939   0.00000   0.00000  -0.09981
   2        2S          0.00000   0.10557   0.00000   0.00000   0.24494
   3        2PX         0.00000   0.00000   0.00000   0.50483   0.00000
   4        2PY         0.45359   0.00000   0.50483   0.00000   0.00000
   5        2PZ         0.00000   0.45895   0.00000   0.00000  -0.12329
   6        3S          0.00000   0.34074   0.00000   0.00000   3.85303
   7        3PX         0.00000   0.00000   0.00000   0.55955   0.00000
   8        3PY         0.23422   0.00000   0.55955   0.00000   0.00000
   9        3PZ         0.00000   0.19462   0.00000   0.00000  -2.58357
  10        4XX         0.00000   0.00250   0.00000   0.00000   0.00111
  11        4YY         0.00000   0.00250   0.00000   0.00000   0.00111
  12        4ZZ         0.00000  -0.02878   0.00000   0.00000   0.04682
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.01323   0.00000
  15        4YZ        -0.03878   0.00000   0.01323   0.00000   0.00000
  16 2   N  1S          0.00000  -0.05939   0.00000   0.00000   0.09981
  17        2S          0.00000   0.10557   0.00000   0.00000  -0.24494
  18        2PX         0.00000   0.00000   0.00000  -0.50483   0.00000
  19        2PY         0.45359   0.00000  -0.50483   0.00000   0.00000
  20        2PZ         0.00000  -0.45895   0.00000   0.00000  -0.12329
  21        3S          0.00000   0.34074   0.00000   0.00000  -3.85303
  22        3PX         0.00000   0.00000   0.00000  -0.55955   0.00000
  23        3PY         0.23422   0.00000  -0.55955   0.00000   0.00000
  24        3PZ         0.00000  -0.19462   0.00000   0.00000  -2.58357
  25        4XX         0.00000   0.00250   0.00000   0.00000  -0.00111
  26        4YY         0.00000   0.00250   0.00000   0.00000  -0.00111
  27        4ZZ         0.00000  -0.02878   0.00000   0.00000  -0.04682
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.01323   0.00000
  30        4YZ         0.03878   0.00000   0.01323   0.00000   0.00000
                          11        12        13        14        15
                       (SGG)--V  (PIU)--V  (PIU)--V  (SGG)--V  (PIG)--V
     Eigenvalues --     0.59105   0.60590   0.60590   0.64005   0.75115
   1 1   N  1S          0.02747   0.00000   0.00000   0.01157   0.00000
   2        2S          0.45990   0.00000   0.00000  -0.73279   0.00000
   3        2PX         0.00000   0.63285   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.63285   0.00000  -0.68548
   5        2PZ        -0.36275   0.00000   0.00000  -0.37660   0.00000
   6        3S         -0.31152   0.00000   0.00000   1.03742   0.00000
   7        3PX         0.00000  -0.62768   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000  -0.62768   0.00000   1.21683
   9        3PZ         0.89042   0.00000   0.00000   0.38361   0.00000
  10        4XX         0.04742   0.00000   0.00000  -0.14906   0.00000
  11        4YY         0.04742   0.00000   0.00000  -0.14906   0.00000
  12        4ZZ         0.15520   0.00000   0.00000  -0.17385   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.08311   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.08311   0.00000  -0.04693
  16 2   N  1S          0.02747   0.00000   0.00000   0.01157   0.00000
  17        2S          0.45990   0.00000   0.00000  -0.73279   0.00000
  18        2PX         0.00000   0.63285   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.63285   0.00000   0.68548
  20        2PZ         0.36275   0.00000   0.00000   0.37660   0.00000
  21        3S         -0.31152   0.00000   0.00000   1.03742   0.00000
  22        3PX         0.00000  -0.62768   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000  -0.62768   0.00000  -1.21683
  24        3PZ        -0.89042   0.00000   0.00000  -0.38361   0.00000
  25        4XX         0.04742   0.00000   0.00000  -0.14906   0.00000
  26        4YY         0.04742   0.00000   0.00000  -0.14906   0.00000
  27        4ZZ         0.15520   0.00000   0.00000  -0.17385   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.08311   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.08311   0.00000  -0.04693
                          16        17        18        19        20
                       (PIG)--V  (SGU)--V  (SGU)--V  (DLTG)--  (DLTG)--
     Eigenvalues --     0.75115   0.78521   1.23891   1.44991   1.44991
   1 1   N  1S          0.00000  -0.06537  -0.02256   0.00000   0.00000
   2        2S          0.00000  -0.24426  -1.27264   0.00000   0.00000
   3        2PX        -0.68548   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.72858   0.28306   0.00000   0.00000
   6        3S          0.00000   1.24285   6.89715   0.00000   0.00000
   7        3PX         1.21683   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.01560  -3.12455   0.00000   0.00000
  10        4XX         0.00000  -0.01368  -0.23158   0.00000   0.56505
  11        4YY         0.00000  -0.01368  -0.23158   0.00000  -0.56505
  12        4ZZ         0.00000  -0.31293   0.01062   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.65246   0.00000
  14        4XZ        -0.04693   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.06537   0.02256   0.00000   0.00000
  17        2S          0.00000   0.24426   1.27264   0.00000   0.00000
  18        2PX         0.68548   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.72858   0.28306   0.00000   0.00000
  21        3S          0.00000  -1.24285  -6.89715   0.00000   0.00000
  22        3PX        -1.21683   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.01560  -3.12455   0.00000   0.00000
  25        4XX         0.00000   0.01368   0.23158   0.00000   0.56505
  26        4YY         0.00000   0.01368   0.23158   0.00000  -0.56505
  27        4ZZ         0.00000   0.31293  -0.01062   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.65246   0.00000
  29        4XZ        -0.04693   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (PIU)--V  (PIU)--V  (DLTU)--  (DLTU)--  (SGG)--V
     Eigenvalues --     1.54800   1.54800   1.93901   1.93901   2.40434
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12548
   2        2S          0.00000   0.00000   0.00000   0.00000   0.34620
   3        2PX         0.00000   0.26229   0.00000   0.00000   0.00000
   4        2PY         0.26229   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.33725
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.52844
   7        3PX         0.00000  -0.05546   0.00000   0.00000   0.00000
   8        3PY        -0.05546   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.56337
  10        4XX         0.00000   0.00000   0.00000   0.67400   0.66677
  11        4YY         0.00000   0.00000   0.00000  -0.67400   0.66677
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.56019
  13        4XY         0.00000   0.00000   0.77827   0.00000   0.00000
  14        4XZ         0.00000   0.59916   0.00000   0.00000   0.00000
  15        4YZ         0.59916   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12548
  17        2S          0.00000   0.00000   0.00000   0.00000   0.34620
  18        2PX         0.00000   0.26229   0.00000   0.00000   0.00000
  19        2PY         0.26229   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.33725
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.52844
  22        3PX         0.00000  -0.05546   0.00000   0.00000   0.00000
  23        3PY        -0.05546   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.56337
  25        4XX         0.00000   0.00000   0.00000  -0.67400   0.66677
  26        4YY         0.00000   0.00000   0.00000   0.67400   0.66677
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.56019
  28        4XY         0.00000   0.00000  -0.77827   0.00000   0.00000
  29        4XZ         0.00000  -0.59916   0.00000   0.00000   0.00000
  30        4YZ        -0.59916   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
                       (PIG)--V  (PIG)--V  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     2.59370   2.59370   2.81673   3.28940   3.58818
   1 1   N  1S          0.00000   0.00000   0.00113  -0.24613  -0.35228
   2        2S          0.00000   0.00000   0.43797   1.27467   0.54797
   3        2PX        -0.23457   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.23457   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.08743  -0.13975   0.41626
   6        3S          0.00000   0.00000   3.22496   0.81712   3.95507
   7        3PX        -0.48348   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.48348   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.72696   0.05301  -1.23982
  10        4XX         0.00000   0.00000  -0.49823  -0.79686  -1.08154
  11        4YY         0.00000   0.00000  -0.49823  -0.79686  -1.08154
  12        4ZZ         0.00000   0.00000   1.34846  -1.09207  -1.19450
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.10799   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   1.10799   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000  -0.00113  -0.24613   0.35228
  17        2S          0.00000   0.00000  -0.43797   1.27467  -0.54797
  18        2PX         0.23457   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.23457   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.08743   0.13975   0.41626
  21        3S          0.00000   0.00000  -3.22496   0.81712  -3.95507
  22        3PX         0.48348   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.48348   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.72696  -0.05301  -1.23982
  25        4XX         0.00000   0.00000   0.49823  -0.79686   1.08154
  26        4YY         0.00000   0.00000   0.49823  -0.79686   1.08154
  27        4ZZ         0.00000   0.00000  -1.34846  -1.09207   1.19450
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.10799   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   1.10799   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.07616
   2        2S         -0.15415   0.47981
   3        2PX         0.00000   0.00000   0.41149
   4        2PY         0.00000   0.00000   0.00000   0.41149
   5        2PZ        -0.05092   0.08420   0.00000   0.00000   0.61856
   6        3S         -0.25414   0.56011   0.00000   0.00000   0.45429
   7        3PX         0.00000   0.00000   0.21248   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21248   0.00000
   9        3PZ        -0.03323   0.06062   0.00000   0.00000   0.22041
  10        4XX        -0.01204  -0.01007   0.00000   0.00000   0.00803
  11        4YY        -0.01204  -0.01007   0.00000   0.00000   0.00803
  12        4ZZ        -0.00698  -0.01465   0.00000   0.00000  -0.05050
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.03518   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.03518   0.00000
  16 2   N  1S          0.01150  -0.01901   0.00000   0.00000   0.08569
  17        2S         -0.01901   0.02858   0.00000   0.00000  -0.20256
  18        2PX         0.00000   0.00000   0.41149   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.41149   0.00000
  20        2PZ        -0.08569   0.20256   0.00000   0.00000  -0.43504
  21        3S          0.05658  -0.15707   0.00000   0.00000  -0.00389
  22        3PX         0.00000   0.00000   0.21248   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21248   0.00000
  24        3PZ        -0.00917   0.02284   0.00000   0.00000  -0.16693
  25        4XX         0.00417  -0.00783   0.00000   0.00000   0.00904
  26        4YY         0.00417  -0.00783   0.00000   0.00000   0.00904
  27        4ZZ        -0.01590   0.03072   0.00000   0.00000  -0.02178
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03518   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03518   0.00000
                           6         7         8         9        10
   6        3S          0.87711
   7        3PX         0.00000   0.10972
   8        3PY         0.00000   0.00000   0.10972
   9        3PZ         0.18689   0.00000   0.00000   0.08569
  10        4XX        -0.00486   0.00000   0.00000   0.00172   0.00052
  11        4YY        -0.00486   0.00000   0.00000   0.00172   0.00052
  12        4ZZ        -0.04750   0.00000   0.00000  -0.01677  -0.00052
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01817   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01817   0.00000   0.00000
  16 2   N  1S          0.05658   0.00000   0.00000   0.00917   0.00417
  17        2S         -0.15707   0.00000   0.00000  -0.02284  -0.00783
  18        2PX         0.00000   0.21248   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.21248   0.00000   0.00000
  20        2PZ         0.00389   0.00000   0.00000  -0.16693  -0.00904
  21        3S         -0.26732   0.00000   0.00000   0.05342  -0.00209
  22        3PX         0.00000   0.10972   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.10972   0.00000   0.00000
  24        3PZ        -0.05342   0.00000   0.00000  -0.07010  -0.00199
  25        4XX        -0.00209   0.00000   0.00000   0.00199   0.00037
  26        4YY        -0.00209   0.00000   0.00000   0.00199   0.00037
  27        4ZZ         0.02439   0.00000   0.00000  -0.00842  -0.00079
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01817   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01817   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00052
  12        4ZZ        -0.00052   0.00491
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00301
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
  16 2   N  1S          0.00417  -0.01590   0.00000   0.00000   0.00000
  17        2S         -0.00783   0.03072   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.03518   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.03518
  20        2PZ        -0.00904   0.02178   0.00000   0.00000   0.00000
  21        3S         -0.00209   0.02439   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.01817   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.01817
  24        3PZ        -0.00199   0.00842   0.00000   0.00000   0.00000
  25        4XX         0.00037  -0.00079   0.00000   0.00000   0.00000
  26        4YY         0.00037  -0.00079   0.00000   0.00000   0.00000
  27        4ZZ        -0.00079   0.00034   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00301   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00301
                          16        17        18        19        20
  16 2   N  1S          2.07616
  17        2S         -0.15415   0.47981
  18        2PX         0.00000   0.00000   0.41149
  19        2PY         0.00000   0.00000   0.00000   0.41149
  20        2PZ         0.05092  -0.08420   0.00000   0.00000   0.61856
  21        3S         -0.25414   0.56011   0.00000   0.00000  -0.45429
  22        3PX         0.00000   0.00000   0.21248   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21248   0.00000
  24        3PZ         0.03323  -0.06062   0.00000   0.00000   0.22041
  25        4XX        -0.01204  -0.01007   0.00000   0.00000  -0.00803
  26        4YY        -0.01204  -0.01007   0.00000   0.00000  -0.00803
  27        4ZZ        -0.00698  -0.01465   0.00000   0.00000   0.05050
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03518   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03518   0.00000
                          21        22        23        24        25
  21        3S          0.87711
  22        3PX         0.00000   0.10972
  23        3PY         0.00000   0.00000   0.10972
  24        3PZ        -0.18689   0.00000   0.00000   0.08569
  25        4XX        -0.00486   0.00000   0.00000  -0.00172   0.00052
  26        4YY        -0.00486   0.00000   0.00000  -0.00172   0.00052
  27        4ZZ        -0.04750   0.00000   0.00000   0.01677  -0.00052
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01817   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01817   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00052
  27        4ZZ        -0.00052   0.00491
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00301
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.07616
   2        2S         -0.03425   0.47981
   3        2PX         0.00000   0.00000   0.41149
   4        2PY         0.00000   0.00000   0.00000   0.41149
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61856
   6        3S         -0.04368   0.43437   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11034   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11034   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.11446
  10        4XX        -0.00061  -0.00641   0.00000   0.00000   0.00000
  11        4YY        -0.00061  -0.00641   0.00000   0.00000   0.00000
  12        4ZZ        -0.00035  -0.00932   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   N  1S          0.00000  -0.00043   0.00000   0.00000  -0.00414
  17        2S         -0.00043   0.00625   0.00000   0.00000   0.06009
  18        2PX         0.00000   0.00000   0.05128   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.05128   0.00000
  20        2PZ        -0.00414   0.06009   0.00000   0.00000   0.14829
  21        3S          0.00397  -0.05973   0.00000   0.00000   0.00093
  22        3PX         0.00000   0.00000   0.05254   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.05254   0.00000
  24        3PZ        -0.00120   0.01289   0.00000   0.00000   0.01989
  25        4XX         0.00001  -0.00093   0.00000   0.00000  -0.00139
  26        4YY         0.00001  -0.00093   0.00000   0.00000  -0.00139
  27        4ZZ        -0.00189   0.01435   0.00000   0.00000   0.00956
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01009   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01009   0.00000
                           6         7         8         9        10
   6        3S          0.87711
   7        3PX         0.00000   0.10972
   8        3PY         0.00000   0.00000   0.10972
   9        3PZ         0.00000   0.00000   0.00000   0.08569
  10        4XX        -0.00326   0.00000   0.00000   0.00000   0.00052
  11        4YY        -0.00326   0.00000   0.00000   0.00000   0.00017
  12        4ZZ        -0.03183   0.00000   0.00000   0.00000  -0.00017
  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   N  1S          0.00397   0.00000   0.00000  -0.00120   0.00001
  17        2S         -0.05973   0.00000   0.00000   0.01289  -0.00093
  18        2PX         0.00000   0.05254   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.05254   0.00000   0.00000
  20        2PZ         0.00093   0.00000   0.00000   0.01989  -0.00139
  21        3S         -0.16831   0.00000   0.00000  -0.03235  -0.00067
  22        3PX         0.00000   0.06908   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.06908   0.00000   0.00000
  24        3PZ        -0.03235   0.00000   0.00000  -0.00329  -0.00098
  25        4XX        -0.00067   0.00000   0.00000  -0.00098   0.00006
  26        4YY        -0.00067   0.00000   0.00000  -0.00098   0.00002
  27        4ZZ         0.01092   0.00000   0.00000   0.00354  -0.00021
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00409   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00409   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00052
  12        4ZZ        -0.00017   0.00491
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00301
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
  16 2   N  1S          0.00001  -0.00189   0.00000   0.00000   0.00000
  17        2S         -0.00093   0.01435   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01009   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01009
  20        2PZ        -0.00139   0.00956   0.00000   0.00000   0.00000
  21        3S         -0.00067   0.01092   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00409   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00409
  24        3PZ        -0.00098   0.00354   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00021   0.00000   0.00000   0.00000
  26        4YY         0.00006  -0.00021   0.00000   0.00000   0.00000
  27        4ZZ        -0.00021   0.00016   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00131   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00131
                          16        17        18        19        20
  16 2   N  1S          2.07616
  17        2S         -0.03425   0.47981
  18        2PX         0.00000   0.00000   0.41149
  19        2PY         0.00000   0.00000   0.00000   0.41149
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61856
  21        3S         -0.04368   0.43437   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11034   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11034   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.11446
  25        4XX        -0.00061  -0.00641   0.00000   0.00000   0.00000
  26        4YY        -0.00061  -0.00641   0.00000   0.00000   0.00000
  27        4ZZ        -0.00035  -0.00932   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21        3S          0.87711
  22        3PX         0.00000   0.10972
  23        3PY         0.00000   0.00000   0.10972
  24        3PZ         0.00000   0.00000   0.00000   0.08569
  25        4XX        -0.00326   0.00000   0.00000   0.00000   0.00052
  26        4YY        -0.00326   0.00000   0.00000   0.00000   0.00017
  27        4ZZ        -0.03183   0.00000   0.00000   0.00000  -0.00017
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00052
  27        4ZZ        -0.00017   0.00491
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00301
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
     Gross orbital populations:
                           1
   1 1   N  1S          1.99299
   2        2S          0.88935
   3        2PX         0.63574
   4        2PY         0.63574
   5        2PZ         0.96486
   6        3S          0.98351
   7        3PX         0.34577
   8        3PY         0.34577
   9        3PZ         0.19767
  10        4XX        -0.01383
  11        4YY        -0.01383
  12        4ZZ        -0.00072
  13        4XY         0.00000
  14        4XZ         0.01850
  15        4YZ         0.01850
  16 2   N  1S          1.99299
  17        2S          0.88935
  18        2PX         0.63574
  19        2PY         0.63574
  20        2PZ         0.96486
  21        3S          0.98351
  22        3PX         0.34577
  23        3PY         0.34577
  24        3PZ         0.19767
  25        4XX        -0.01383
  26        4YY        -0.01383
  27        4ZZ        -0.00072
  28        4XY         0.00000
  29        4XZ         0.01850
  30        4YZ         0.01850
          Condensed to atoms (all electrons):
               1          2
     1  N    6.450381   0.549619
     2  N    0.549619   6.450381
 Mulliken charges:
               1
     1  N    0.000000
     2  N    0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
     2  N    0.000000
 Electronic spatial extent (au):  <R**2>=             38.8468
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.0489   YY=            -10.0489   ZZ=            -11.6070
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5194   YY=              0.5194   ZZ=             -1.0387
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.0062 YYYY=             -8.0062 ZZZZ=            -30.5670 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6687 XXZZ=             -6.0687 YYZZ=             -6.0687
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.345521047077D+01 E-N=-3.026346661283D+02  KE= 1.084740715702D+02
 Symmetry AG   KE= 5.302687893948D+01
 Symmetry B1G  KE= 1.382927853763D-34
 Symmetry B2G  KE= 1.076417954143D-32
 Symmetry B3G  KE= 1.883508001339D-32
 Symmetry AU   KE= 4.501384544719D-34
 Symmetry B1U  KE= 4.865763892401D+01
 Symmetry B2U  KE= 3.394776853351D+00
 Symmetry B3U  KE= 3.394776853351D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGG)--O                -14.446765         21.954600
   2 (SGU)--O                -14.445118         21.970867
   3 (SGG)--O                 -1.123835          2.539922
   4 (SGU)--O                 -0.553422          2.357952
   5 (PIU)--O                 -0.462400          1.697388
   6 (PIU)--O                 -0.462400          1.697388
   7 (SGG)--O                 -0.426875          2.018917
   8 (PIG)--V                 -0.024120          2.078640
   9 (PIG)--V                 -0.024120          2.078640
  10 (SGU)--V                  0.413661          1.621584
  11 (SGG)--V                  0.591052          1.501998
  12 (PIU)--V                  0.605900          2.341447
  13 (PIU)--V                  0.605900          2.341447
  14 (SGG)--V                  0.640052          2.074481
  15 (PIG)--V                  0.751154          2.680776
  16 (PIG)--V                  0.751154          2.680776
  17 (SGU)--V                  0.785206          3.559766
  18 (SGU)--V                  1.238910          2.872871
  19 (DLTG)--V                 1.449911          2.592486
  20 (DLTG)--V                 1.449911          2.592486
  21 (PIU)--V                  1.548001          2.994396
  22 (PIU)--V                  1.548001          2.994396
  23 (DLTU)--V                 1.939014          3.095258
  24 (DLTU)--V                 1.939014          3.095258
  25 (SGG)--V                  2.404338          4.078037
  26 (PIG)--V                  2.593695          3.925283
  27 (PIG)--V                  2.593695          3.925283
  28 (SGU)--V                  2.816734          5.872804
  29 (SGG)--V                  3.289400          8.512718
  30 (SGU)--V                  3.588178          9.618859
 Total kinetic energy from orbitals= 1.084740715702D+02
 ******************************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: N2 Optimisation                                                 

 Storage needed:      2904 in NPA,      3709 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99975     -14.23055
     2    N    1  S      Val( 2S)     1.62481      -0.66455
     3    N    1  S      Ryd( 3S)     0.02193       0.91131
     4    N    1  S      Ryd( 4S)     0.00002       3.37467
     5    N    1  px     Val( 2p)     0.99541      -0.22154
     6    N    1  px     Ryd( 3p)     0.00004       0.67327
     7    N    1  py     Val( 2p)     0.99541      -0.22154
     8    N    1  py     Ryd( 3p)     0.00004       0.67327
     9    N    1  pz     Val( 2p)     1.34167      -0.18558
    10    N    1  pz     Ryd( 3p)     0.00667       0.62727
    11    N    1  dxy    Ryd( 3d)     0.00000       1.69446
    12    N    1  dxz    Ryd( 3d)     0.00455       2.05438
    13    N    1  dyz    Ryd( 3d)     0.00455       2.05438
    14    N    1  dx2y2  Ryd( 3d)     0.00000       1.69446
    15    N    1  dz2    Ryd( 3d)     0.00514       2.55319

    16    N    2  S      Cor( 1S)     1.99975     -14.23055
    17    N    2  S      Val( 2S)     1.62481      -0.66455
    18    N    2  S      Ryd( 3S)     0.02193       0.91131
    19    N    2  S      Ryd( 4S)     0.00002       3.37467
    20    N    2  px     Val( 2p)     0.99541      -0.22154
    21    N    2  px     Ryd( 3p)     0.00004       0.67327
    22    N    2  py     Val( 2p)     0.99541      -0.22154
    23    N    2  py     Ryd( 3p)     0.00004       0.67327
    24    N    2  pz     Val( 2p)     1.34167      -0.18558
    25    N    2  pz     Ryd( 3p)     0.00667       0.62727
    26    N    2  dxy    Ryd( 3d)     0.00000       1.69446
    27    N    2  dxz    Ryd( 3d)     0.00455       2.05438
    28    N    2  dyz    Ryd( 3d)     0.00455       2.05438
    29    N    2  dx2y2  Ryd( 3d)     0.00000       1.69446
    30    N    2  dz2    Ryd( 3d)     0.00514       2.55319


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1    0.00000      1.99975     4.95730    0.04294     7.00000
      N    2    0.00000      1.99975     4.95730    0.04294     7.00000
 =======================================================================
   * Total *    0.00000      3.99951     9.91461    0.08589    14.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       3.99951 ( 99.9876% of   4)
   Valence                    9.91461 ( 99.1461% of  10)
   Natural Minimal Basis     13.91411 ( 99.3865% of  14)
   Natural Rydberg Basis      0.08589 (  0.6135% of  14)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)
      N    2      [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    13.98685   0.01315      2   3   0   2     0      0    0.03
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      3.99950 ( 99.988% of   4)
   Valence Lewis             9.98735 ( 99.873% of  10)
  ==================       ============================
   Total Lewis              13.98685 ( 99.906% of  14)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  14)
   Rydberg non-Lewis         0.01314 (  0.094% of  14)
  ==================       ============================
   Total non-Lewis           0.01315 (  0.094% of  14)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
                                            0.0000 -0.6026  0.1212 -0.0015  0.0000
                                            0.0000  0.0000  0.0000  0.7847  0.0499
                                            0.0000  0.0000  0.0000  0.0000 -0.0628
                ( 50.00%)   0.7071* N   2 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
                                            0.0000 -0.6026  0.1212 -0.0015  0.0000
                                            0.0000  0.0000  0.0000 -0.7847 -0.0499
                                            0.0000  0.0000  0.0000  0.0000 -0.0628
     2. (2.00000) BD ( 2) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.9977
                                           -0.0062  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0675  0.0000  0.0000  0.0000
                ( 50.00%)   0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.9977
                                           -0.0062  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0675  0.0000  0.0000  0.0000
     3. (2.00000) BD ( 3) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9977 -0.0062  0.0000  0.0000
                                            0.0000  0.0000 -0.0675  0.0000  0.0000
                ( 50.00%)   0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9977 -0.0062  0.0000  0.0000
                                            0.0000  0.0000  0.0675  0.0000  0.0000
     4. (1.99975) CR ( 1) N   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99975) CR ( 1) N   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     6. (1.99367) LP ( 1) N   1           s( 63.49%)p 0.57( 36.46%)d 0.00(  0.05%)
                                           -0.0003  0.7955  0.0459 -0.0006  0.0000
                                            0.0000  0.0000  0.0000  0.6034 -0.0218
                                            0.0000  0.0000  0.0000  0.0000 -0.0228
     7. (1.99367) LP ( 1) N   2           s( 63.49%)p 0.57( 36.46%)d 0.00(  0.05%)
                                           -0.0003  0.7955  0.0459 -0.0006  0.0000
                                            0.0000  0.0000  0.0000 -0.6034  0.0218
                                            0.0000  0.0000  0.0000  0.0000 -0.0228
     8. (0.00653) RY*( 1) N   1           s( 46.94%)p 1.08( 50.69%)d 0.05(  2.37%)
                                            0.0000  0.0622  0.6802  0.0530  0.0000
                                            0.0000  0.0000  0.0000 -0.1142  0.7028
                                            0.0000  0.0000  0.0000  0.0000 -0.1539
     9. (0.00004) RY*( 2) N   1           s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
    10. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    11. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    12. (0.00000) RY*( 5) N   1           s( 99.92%)p 0.00(  0.04%)d 0.00(  0.04%)
    13. (0.00000) RY*( 6) N   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    14. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    15. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    16. (0.00000) RY*( 9) N   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    17. (0.00000) RY*(10) N   1           s(  8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
    18. (0.00653) RY*( 1) N   2           s( 46.94%)p 1.08( 50.69%)d 0.05(  2.37%)
                                            0.0000  0.0622  0.6802  0.0530  0.0000
                                            0.0000  0.0000  0.0000  0.1142 -0.7028
                                            0.0000  0.0000  0.0000  0.0000 -0.1539
    19. (0.00004) RY*( 2) N   2           s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
    20. (0.00000) RY*( 3) N   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    21. (0.00000) RY*( 4) N   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    22. (0.00000) RY*( 5) N   2           s( 99.92%)p 0.00(  0.04%)d 0.00(  0.04%)
    23. (0.00000) RY*( 6) N   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7) N   2           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    25. (0.00000) RY*( 8) N   2           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    26. (0.00000) RY*( 9) N   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00000) RY*(10) N   2           s(  8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
    28. (0.00000) BD*( 1) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
                ( 50.00%)  -0.7071* N   2 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
    29. (0.00000) BD*( 2) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                ( 50.00%)  -0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
    30. (0.00000) BD*( 3) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                ( 50.00%)  -0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)


 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
 ========================================================================================
     2. BD (   2) N   1 - N   2   180.0    0.0    90.0    0.0  90.0     90.0    0.0  90.0
     3. BD (   3) N   1 - N   2   180.0    0.0    90.0   90.0  90.0     90.0   90.0  90.0
     6. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --
     7. LP (   1) N   2             --     --    180.0    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 - N   2        /  8. RY*(   1) N   1                    0.51    1.97    0.028
   1. BD (   1) N   1 - N   2        / 18. RY*(   1) N   2                    0.51    1.97    0.028
   4. CR (   1) N   1                / 18. RY*(   1) N   2                    3.99   14.96    0.218
   5. CR (   1) N   2                /  8. RY*(   1) N   1                    3.99   14.96    0.218
   6. LP (   1) N   1                / 18. RY*(   1) N   2                    7.39    1.37    0.090
   7. LP (   1) N   2                /  8. RY*(   1) N   1                    7.39    1.37    0.090


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (N2)
     1. BD (   1) N   1 - N   2          2.00000    -1.24061  8(g),18(g)
     2. BD (   2) N   1 - N   2          2.00000    -0.46240   
     3. BD (   3) N   1 - N   2          2.00000    -0.46240   
     4. CR (   1) N   1                  1.99975   -14.23124  18(v)
     5. CR (   1) N   2                  1.99975   -14.23124  8(v)
     6. LP (   1) N   1                  1.99367    -0.63887  18(v)
     7. LP (   1) N   2                  1.99367    -0.63887  8(v)
     8. RY*(   1) N   1                  0.00653     0.73202   
     9. RY*(   2) N   1                  0.00004     1.44194   
    10. RY*(   3) N   1                  0.00000     0.67427   
    11. RY*(   4) N   1                  0.00000     0.67427   
    12. RY*(   5) N   1                  0.00000     3.33419   
    13. RY*(   6) N   1                  0.00000     1.69446   
    14. RY*(   7) N   1                  0.00000     2.05054   
    15. RY*(   8) N   1                  0.00000     2.05054   
    16. RY*(   9) N   1                  0.00000     1.69446   
    17. RY*(  10) N   1                  0.00000     1.91884   
    18. RY*(   1) N   2                  0.00653     0.73202   
    19. RY*(   2) N   2                  0.00004     1.44194   
    20. RY*(   3) N   2                  0.00000     0.67427   
    21. RY*(   4) N   2                  0.00000     0.67427   
    22. RY*(   5) N   2                  0.00000     3.33419   
    23. RY*(   6) N   2                  0.00000     1.69446   
    24. RY*(   7) N   2                  0.00000     2.05054   
    25. RY*(   8) N   2                  0.00000     2.05054   
    26. RY*(   9) N   2                  0.00000     1.69446   
    27. RY*(  10) N   2                  0.00000     1.91884   
    28. BD*(   1) N   1 - N   2          0.00000     0.89835   
    29. BD*(   2) N   1 - N   2          0.00000     0.02502   
    30. BD*(   3) N   1 - N   2          0.00000     0.02502   
       -------------------------------
              Total Lewis   13.98685  ( 99.9061%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.01314  (  0.0939%)
       -------------------------------
            Total unit  1   14.00000  (100.0000%)
           Charge unit  1    0.00000
 1|1| IMPERIAL COLLEGE-SKCH-135-029|FOpt|RB3LYP|6-31G(d,p)|N2|HS4018|14
 -Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr
 id=ultrafine pop=(full,nbo)||N2 Optimisation||0,1|N,0.,0.,0.5527488925
 |N,0.,0.,-0.5527488925||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5
 241287|RMSD=4.414e-010|RMSF=6.021e-007|Dipole=0.,0.,0.|Quadrupole=0.38
 61369,0.3861369,-0.7722738,0.,0.,0.|PG=D*H [C*(N1.N1)]||@


 THERE'S SMALL CHOICE IN A BOWL OF ROTTEN APPLES.
                     SHAKESPEARE
 Job cpu time:       0 days  0 hours  0 minutes 47.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 11:13:03 2019.
 Link1:  Proceeding to internal job step number  2.
 ----------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq
 ----------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=3,18=1,28=1,40=1/1,7;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_opt.chk"
 ---------------
 N2 Optimisation
 ---------------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.
 N,0,0.,0.,0.5527488925
 N,0,0.,0.,-0.5527488925
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1055         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    0.552749
      2          7           0        0.000000    0.000000   -0.552749
 ---------------------------------------------------------------------
 Stoichiometry    N2
 Framework group  D*H[C*(N.N)]
 Deg. of freedom     1
 Full point group                 D*H     NOp   8
 Largest Abelian subgroup         D2H     NOp   8
 Largest concise Abelian subgroup C2      NOp   2
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          7           0        0.000000    0.000000    0.552749
      2          7           0        0.000000    0.000000   -0.552749
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0000000     59.0619871     59.0619871
 Standard basis: 6-31G(d,p) (6D, 7F)
 There are     8 symmetry adapted cartesian basis functions of AG  symmetry.
 There are     1 symmetry adapted cartesian basis functions of B1G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2G symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3G symmetry.
 There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
 There are     8 symmetry adapted cartesian basis functions of B1U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B2U symmetry.
 There are     3 symmetry adapted cartesian basis functions of B3U symmetry.
 There are     8 symmetry adapted basis functions of AG  symmetry.
 There are     1 symmetry adapted basis functions of B1G symmetry.
 There are     3 symmetry adapted basis functions of B2G symmetry.
 There are     3 symmetry adapted basis functions of B3G symmetry.
 There are     1 symmetry adapted basis functions of AU  symmetry.
 There are     8 symmetry adapted basis functions of B1U symmetry.
 There are     3 symmetry adapted basis functions of B2U symmetry.
 There are     3 symmetry adapted basis functions of B3U symmetry.
    30 basis functions,    56 primitive gaussians,    30 cartesian basis functions
     7 alpha electrons        7 beta electrons
       nuclear repulsion energy        23.4552104708 Hartrees.
 NAtoms=    2 NActive=    2 NUniq=    1 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=  6.34D-03  NBF=     8     1     3     3     1     8     3     3
 NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     1     3     3     1     8     3     3
 Initial guess from the checkpoint file:  "\\icnas4.cc.ic.ac.uk\hs4018\Comp Lab\Spring\Lab 2\New folder\N2\hs4018_n2_opt.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  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 Keep R1 ints in memory in symmetry-blocked form, NReq=995061.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Skip diagonalization as Alpha Fock matrix is already diagonal.
 SCF Done:  E(RB3LYP) =  -109.524128676     A.U. after    1 cycles
            NFock=  1  Conv=0.00D+00     -V/T= 2.0097
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1    30
 NBasis=    30 NAE=     7 NBE=     7 NFC=     0 NFV=     0
 NROrb=     30 NOA=     7 NOB=     7 NVA=    23 NVB=    23
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do     3 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=11
          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=971140.
          There are     6 degrees of freedom in the 1st order CPHF.  IDoFFX=4 NUNeed=     6.
      6 vectors produced by pass  0 Test12= 2.68D-15 1.67D-08 XBig12= 1.39D+01 2.49D+00.
 AX will form     6 AO Fock derivatives at one time.
      6 vectors produced by pass  1 Test12= 2.68D-15 1.67D-08 XBig12= 8.93D+00 1.64D+00.
      6 vectors produced by pass  2 Test12= 2.68D-15 1.67D-08 XBig12= 3.81D-02 8.14D-02.
      6 vectors produced by pass  3 Test12= 2.68D-15 1.67D-08 XBig12= 1.59D-04 5.35D-03.
      6 vectors produced by pass  4 Test12= 2.68D-15 1.67D-08 XBig12= 2.55D-07 2.03D-04.
      4 vectors produced by pass  5 Test12= 2.68D-15 1.67D-08 XBig12= 1.85D-10 6.60D-06.
      1 vectors produced by pass  6 Test12= 2.68D-15 1.67D-08 XBig12= 5.37D-13 3.13D-07.
 InvSVY:  IOpt=1 It=  1 EMax= 2.22D-16
 Solved reduced A of dimension    35 with     6 vectors.
 Isotropic polarizability for W=    0.000000        8.54 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  (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)
       Virtual   (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG)
                 (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU)
                 (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
 The electronic state is 1-SGG.
 Alpha  occ. eigenvalues --  -14.44676 -14.44512  -1.12383  -0.55342  -0.46240
 Alpha  occ. eigenvalues --   -0.46240  -0.42688
 Alpha virt. eigenvalues --   -0.02412  -0.02412   0.41366   0.59105   0.60590
 Alpha virt. eigenvalues --    0.60590   0.64005   0.75115   0.75115   0.78521
 Alpha virt. eigenvalues --    1.23891   1.44991   1.44991   1.54800   1.54800
 Alpha virt. eigenvalues --    1.93901   1.93901   2.40434   2.59370   2.59370
 Alpha virt. eigenvalues --    2.81673   3.28940   3.58818
     Molecular Orbital Coefficients:
                           1         2         3         4         5
                       (SGG)--O  (SGU)--O  (SGG)--O  (SGU)--O  (PIU)--O
     Eigenvalues --   -14.44676 -14.44512  -1.12383  -0.55342  -0.46240
   1 1   N  1S          0.70195   0.70211  -0.16017  -0.15234   0.00000
   2        2S          0.02476   0.02456   0.33962   0.33497   0.00000
   3        2PX         0.00000   0.00000   0.00000   0.00000   0.45359
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ        -0.00120  -0.00217  -0.22970   0.21418   0.00000
   6        3S          0.00196   0.00542   0.19062   0.53486   0.00000
   7        3PX         0.00000   0.00000   0.00000   0.00000   0.23422
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00043  -0.00156  -0.03272   0.06240   0.00000
  10        4XX        -0.00568  -0.00604  -0.01354  -0.00123   0.00000
  11        4YY        -0.00568  -0.00604  -0.01354  -0.00123   0.00000
  12        4ZZ        -0.00575  -0.00410   0.02120  -0.03356   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00000  -0.03878
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.70195  -0.70211  -0.16017   0.15234   0.00000
  17        2S          0.02476  -0.02456   0.33962  -0.33497   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.00000   0.45359
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00120  -0.00217   0.22970   0.21418   0.00000
  21        3S          0.00196  -0.00542   0.19062  -0.53486   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00000   0.23422
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ        -0.00043  -0.00156   0.03272   0.06240   0.00000
  25        4XX        -0.00568   0.00604  -0.01354   0.00123   0.00000
  26        4YY        -0.00568   0.00604  -0.01354   0.00123   0.00000
  27        4ZZ        -0.00575   0.00410   0.02120   0.03356   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.03878
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                           6         7         8         9        10
                       (PIU)--O  (SGG)--O  (PIG)--V  (PIG)--V  (SGU)--V
     Eigenvalues --    -0.46240  -0.42688  -0.02412  -0.02412   0.41366
   1 1   N  1S          0.00000  -0.05939   0.00000   0.00000  -0.09981
   2        2S          0.00000   0.10557   0.00000   0.00000   0.24494
   3        2PX         0.00000   0.00000   0.50483   0.00000   0.00000
   4        2PY         0.45359   0.00000   0.00000   0.50483   0.00000
   5        2PZ         0.00000   0.45895   0.00000   0.00000  -0.12329
   6        3S          0.00000   0.34074   0.00000   0.00000   3.85303
   7        3PX         0.00000   0.00000   0.55955   0.00000   0.00000
   8        3PY         0.23422   0.00000   0.00000   0.55955   0.00000
   9        3PZ         0.00000   0.19462   0.00000   0.00000  -2.58357
  10        4XX         0.00000   0.00250   0.00000   0.00000   0.00111
  11        4YY         0.00000   0.00250   0.00000   0.00000   0.00111
  12        4ZZ         0.00000  -0.02878   0.00000   0.00000   0.04682
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.01323   0.00000   0.00000
  15        4YZ        -0.03878   0.00000   0.00000   0.01323   0.00000
  16 2   N  1S          0.00000  -0.05939   0.00000   0.00000   0.09981
  17        2S          0.00000   0.10557   0.00000   0.00000  -0.24494
  18        2PX         0.00000   0.00000  -0.50483   0.00000   0.00000
  19        2PY         0.45359   0.00000   0.00000  -0.50483   0.00000
  20        2PZ         0.00000  -0.45895   0.00000   0.00000  -0.12329
  21        3S          0.00000   0.34074   0.00000   0.00000  -3.85303
  22        3PX         0.00000   0.00000  -0.55955   0.00000   0.00000
  23        3PY         0.23422   0.00000   0.00000  -0.55955   0.00000
  24        3PZ         0.00000  -0.19462   0.00000   0.00000  -2.58357
  25        4XX         0.00000   0.00250   0.00000   0.00000  -0.00111
  26        4YY         0.00000   0.00250   0.00000   0.00000  -0.00111
  27        4ZZ         0.00000  -0.02878   0.00000   0.00000  -0.04682
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01323   0.00000   0.00000
  30        4YZ         0.03878   0.00000   0.00000   0.01323   0.00000
                          11        12        13        14        15
                       (SGG)--V  (PIU)--V  (PIU)--V  (SGG)--V  (PIG)--V
     Eigenvalues --     0.59105   0.60590   0.60590   0.64005   0.75115
   1 1   N  1S          0.02747   0.00000   0.00000   0.01157   0.00000
   2        2S          0.45990   0.00000   0.00000  -0.73279   0.00000
   3        2PX         0.00000   0.63285   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.63285   0.00000  -0.68548
   5        2PZ        -0.36275   0.00000   0.00000  -0.37660   0.00000
   6        3S         -0.31152   0.00000   0.00000   1.03742   0.00000
   7        3PX         0.00000  -0.62768   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000  -0.62768   0.00000   1.21683
   9        3PZ         0.89042   0.00000   0.00000   0.38361   0.00000
  10        4XX         0.04742   0.00000   0.00000  -0.14906   0.00000
  11        4YY         0.04742   0.00000   0.00000  -0.14906   0.00000
  12        4ZZ         0.15520   0.00000   0.00000  -0.17385   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.08311   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.08311   0.00000  -0.04693
  16 2   N  1S          0.02747   0.00000   0.00000   0.01157   0.00000
  17        2S          0.45990   0.00000   0.00000  -0.73279   0.00000
  18        2PX         0.00000   0.63285   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.63285   0.00000   0.68548
  20        2PZ         0.36275   0.00000   0.00000   0.37660   0.00000
  21        3S         -0.31152   0.00000   0.00000   1.03742   0.00000
  22        3PX         0.00000  -0.62768   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000  -0.62768   0.00000  -1.21683
  24        3PZ        -0.89042   0.00000   0.00000  -0.38361   0.00000
  25        4XX         0.04742   0.00000   0.00000  -0.14906   0.00000
  26        4YY         0.04742   0.00000   0.00000  -0.14906   0.00000
  27        4ZZ         0.15520   0.00000   0.00000  -0.17385   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.08311   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.08311   0.00000  -0.04693
                          16        17        18        19        20
                       (PIG)--V  (SGU)--V  (SGU)--V  (DLTG)--  (DLTG)--
     Eigenvalues --     0.75115   0.78521   1.23891   1.44991   1.44991
   1 1   N  1S          0.00000  -0.06537  -0.02256   0.00000   0.00000
   2        2S          0.00000  -0.24426  -1.27264   0.00000   0.00000
   3        2PX        -0.68548   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000  -0.72858   0.28306   0.00000   0.00000
   6        3S          0.00000   1.24285   6.89715   0.00000   0.00000
   7        3PX         1.21683   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.01560  -3.12455   0.00000   0.00000
  10        4XX         0.00000  -0.01368  -0.23158   0.00000   0.56505
  11        4YY         0.00000  -0.01368  -0.23158   0.00000  -0.56505
  12        4ZZ         0.00000  -0.31293   0.01062   0.00000   0.00000
  13        4XY         0.00000   0.00000   0.00000   0.65246   0.00000
  14        4XZ        -0.04693   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.06537   0.02256   0.00000   0.00000
  17        2S          0.00000   0.24426   1.27264   0.00000   0.00000
  18        2PX         0.68548   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000  -0.72858   0.28306   0.00000   0.00000
  21        3S          0.00000  -1.24285  -6.89715   0.00000   0.00000
  22        3PX        -1.21683   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.01560  -3.12455   0.00000   0.00000
  25        4XX         0.00000   0.01368   0.23158   0.00000   0.56505
  26        4YY         0.00000   0.01368   0.23158   0.00000  -0.56505
  27        4ZZ         0.00000   0.31293  -0.01062   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.65246   0.00000
  29        4XZ        -0.04693   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
                       (PIU)--V  (PIU)--V  (DLTU)--  (DLTU)--  (SGG)--V
     Eigenvalues --     1.54800   1.54800   1.93901   1.93901   2.40434
   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.12548
   2        2S          0.00000   0.00000   0.00000   0.00000   0.34620
   3        2PX         0.00000   0.26229   0.00000   0.00000   0.00000
   4        2PY         0.26229   0.00000   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000   0.00000   0.00000  -0.33725
   6        3S          0.00000   0.00000   0.00000   0.00000  -0.52844
   7        3PX         0.00000  -0.05546   0.00000   0.00000   0.00000
   8        3PY        -0.05546   0.00000   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.56337
  10        4XX         0.00000   0.00000   0.00000   0.67400   0.66677
  11        4YY         0.00000   0.00000   0.00000  -0.67400   0.66677
  12        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.56019
  13        4XY         0.00000   0.00000   0.77827   0.00000   0.00000
  14        4XZ         0.00000   0.59916   0.00000   0.00000   0.00000
  15        4YZ         0.59916   0.00000   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000   0.00000   0.00000   0.12548
  17        2S          0.00000   0.00000   0.00000   0.00000   0.34620
  18        2PX         0.00000   0.26229   0.00000   0.00000   0.00000
  19        2PY         0.26229   0.00000   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.33725
  21        3S          0.00000   0.00000   0.00000   0.00000  -0.52844
  22        3PX         0.00000  -0.05546   0.00000   0.00000   0.00000
  23        3PY        -0.05546   0.00000   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000  -0.56337
  25        4XX         0.00000   0.00000   0.00000  -0.67400   0.66677
  26        4YY         0.00000   0.00000   0.00000   0.67400   0.66677
  27        4ZZ         0.00000   0.00000   0.00000   0.00000  -0.56019
  28        4XY         0.00000   0.00000  -0.77827   0.00000   0.00000
  29        4XZ         0.00000  -0.59916   0.00000   0.00000   0.00000
  30        4YZ        -0.59916   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
                       (PIG)--V  (PIG)--V  (SGU)--V  (SGG)--V  (SGU)--V
     Eigenvalues --     2.59370   2.59370   2.81673   3.28940   3.58818
   1 1   N  1S          0.00000   0.00000   0.00113  -0.24613  -0.35228
   2        2S          0.00000   0.00000   0.43797   1.27467   0.54797
   3        2PX        -0.23457   0.00000   0.00000   0.00000   0.00000
   4        2PY         0.00000  -0.23457   0.00000   0.00000   0.00000
   5        2PZ         0.00000   0.00000  -1.08743  -0.13975   0.41626
   6        3S          0.00000   0.00000   3.22496   0.81712   3.95507
   7        3PX        -0.48348   0.00000   0.00000   0.00000   0.00000
   8        3PY         0.00000  -0.48348   0.00000   0.00000   0.00000
   9        3PZ         0.00000   0.00000  -1.72696   0.05301  -1.23982
  10        4XX         0.00000   0.00000  -0.49823  -0.79686  -1.08154
  11        4YY         0.00000   0.00000  -0.49823  -0.79686  -1.08154
  12        4ZZ         0.00000   0.00000   1.34846  -1.09207  -1.19450
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         1.10799   0.00000   0.00000   0.00000   0.00000
  15        4YZ         0.00000   1.10799   0.00000   0.00000   0.00000
  16 2   N  1S          0.00000   0.00000  -0.00113  -0.24613   0.35228
  17        2S          0.00000   0.00000  -0.43797   1.27467  -0.54797
  18        2PX         0.23457   0.00000   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.23457   0.00000   0.00000   0.00000
  20        2PZ         0.00000   0.00000  -1.08743   0.13975   0.41626
  21        3S          0.00000   0.00000  -3.22496   0.81712  -3.95507
  22        3PX         0.48348   0.00000   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.48348   0.00000   0.00000   0.00000
  24        3PZ         0.00000   0.00000  -1.72696  -0.05301  -1.23982
  25        4XX         0.00000   0.00000   0.49823  -0.79686   1.08154
  26        4YY         0.00000   0.00000   0.49823  -0.79686   1.08154
  27        4ZZ         0.00000   0.00000  -1.34846  -1.09207   1.19450
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         1.10799   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   1.10799   0.00000   0.00000   0.00000
     Density Matrix:
                           1         2         3         4         5
   1 1   N  1S          2.07616
   2        2S         -0.15415   0.47981
   3        2PX         0.00000   0.00000   0.41149
   4        2PY         0.00000   0.00000   0.00000   0.41149
   5        2PZ        -0.05092   0.08420   0.00000   0.00000   0.61856
   6        3S         -0.25414   0.56011   0.00000   0.00000   0.45429
   7        3PX         0.00000   0.00000   0.21248   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.21248   0.00000
   9        3PZ        -0.03323   0.06062   0.00000   0.00000   0.22041
  10        4XX        -0.01204  -0.01007   0.00000   0.00000   0.00803
  11        4YY        -0.01204  -0.01007   0.00000   0.00000   0.00803
  12        4ZZ        -0.00698  -0.01465   0.00000   0.00000  -0.05050
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000  -0.03518   0.00000   0.00000
  15        4YZ         0.00000   0.00000   0.00000  -0.03518   0.00000
  16 2   N  1S          0.01150  -0.01901   0.00000   0.00000   0.08569
  17        2S         -0.01901   0.02858   0.00000   0.00000  -0.20256
  18        2PX         0.00000   0.00000   0.41149   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.41149   0.00000
  20        2PZ        -0.08569   0.20256   0.00000   0.00000  -0.43504
  21        3S          0.05658  -0.15707   0.00000   0.00000  -0.00389
  22        3PX         0.00000   0.00000   0.21248   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21248   0.00000
  24        3PZ        -0.00917   0.02284   0.00000   0.00000  -0.16693
  25        4XX         0.00417  -0.00783   0.00000   0.00000   0.00904
  26        4YY         0.00417  -0.00783   0.00000   0.00000   0.00904
  27        4ZZ        -0.01590   0.03072   0.00000   0.00000  -0.02178
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03518   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03518   0.00000
                           6         7         8         9        10
   6        3S          0.87711
   7        3PX         0.00000   0.10972
   8        3PY         0.00000   0.00000   0.10972
   9        3PZ         0.18689   0.00000   0.00000   0.08569
  10        4XX        -0.00486   0.00000   0.00000   0.00172   0.00052
  11        4YY        -0.00486   0.00000   0.00000   0.00172   0.00052
  12        4ZZ        -0.04750   0.00000   0.00000  -0.01677  -0.00052
  13        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  14        4XZ         0.00000  -0.01817   0.00000   0.00000   0.00000
  15        4YZ         0.00000   0.00000  -0.01817   0.00000   0.00000
  16 2   N  1S          0.05658   0.00000   0.00000   0.00917   0.00417
  17        2S         -0.15707   0.00000   0.00000  -0.02284  -0.00783
  18        2PX         0.00000   0.21248   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.21248   0.00000   0.00000
  20        2PZ         0.00389   0.00000   0.00000  -0.16693  -0.00904
  21        3S         -0.26732   0.00000   0.00000   0.05342  -0.00209
  22        3PX         0.00000   0.10972   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.10972   0.00000   0.00000
  24        3PZ        -0.05342   0.00000   0.00000  -0.07010  -0.00199
  25        4XX        -0.00209   0.00000   0.00000   0.00199   0.00037
  26        4YY        -0.00209   0.00000   0.00000   0.00199   0.00037
  27        4ZZ         0.02439   0.00000   0.00000  -0.00842  -0.00079
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01817   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01817   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00052
  12        4ZZ        -0.00052   0.00491
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00301
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
  16 2   N  1S          0.00417  -0.01590   0.00000   0.00000   0.00000
  17        2S         -0.00783   0.03072   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000  -0.03518   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000  -0.03518
  20        2PZ        -0.00904   0.02178   0.00000   0.00000   0.00000
  21        3S         -0.00209   0.02439   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000  -0.01817   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000  -0.01817
  24        3PZ        -0.00199   0.00842   0.00000   0.00000   0.00000
  25        4XX         0.00037  -0.00079   0.00000   0.00000   0.00000
  26        4YY         0.00037  -0.00079   0.00000   0.00000   0.00000
  27        4ZZ        -0.00079   0.00034   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000  -0.00301   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000  -0.00301
                          16        17        18        19        20
  16 2   N  1S          2.07616
  17        2S         -0.15415   0.47981
  18        2PX         0.00000   0.00000   0.41149
  19        2PY         0.00000   0.00000   0.00000   0.41149
  20        2PZ         0.05092  -0.08420   0.00000   0.00000   0.61856
  21        3S         -0.25414   0.56011   0.00000   0.00000  -0.45429
  22        3PX         0.00000   0.00000   0.21248   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.21248   0.00000
  24        3PZ         0.03323  -0.06062   0.00000   0.00000   0.22041
  25        4XX        -0.01204  -0.01007   0.00000   0.00000  -0.00803
  26        4YY        -0.01204  -0.01007   0.00000   0.00000  -0.00803
  27        4ZZ        -0.00698  -0.01465   0.00000   0.00000   0.05050
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.03518   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.03518   0.00000
                          21        22        23        24        25
  21        3S          0.87711
  22        3PX         0.00000   0.10972
  23        3PY         0.00000   0.00000   0.10972
  24        3PZ        -0.18689   0.00000   0.00000   0.08569
  25        4XX        -0.00486   0.00000   0.00000  -0.00172   0.00052
  26        4YY        -0.00486   0.00000   0.00000  -0.00172   0.00052
  27        4ZZ        -0.04750   0.00000   0.00000   0.01677  -0.00052
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.01817   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.01817   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00052
  27        4ZZ        -0.00052   0.00491
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00301
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
    Full Mulliken population analysis:
                           1         2         3         4         5
   1 1   N  1S          2.07616
   2        2S         -0.03425   0.47981
   3        2PX         0.00000   0.00000   0.41149
   4        2PY         0.00000   0.00000   0.00000   0.41149
   5        2PZ         0.00000   0.00000   0.00000   0.00000   0.61856
   6        3S         -0.04368   0.43437   0.00000   0.00000   0.00000
   7        3PX         0.00000   0.00000   0.11034   0.00000   0.00000
   8        3PY         0.00000   0.00000   0.00000   0.11034   0.00000
   9        3PZ         0.00000   0.00000   0.00000   0.00000   0.11446
  10        4XX        -0.00061  -0.00641   0.00000   0.00000   0.00000
  11        4YY        -0.00061  -0.00641   0.00000   0.00000   0.00000
  12        4ZZ        -0.00035  -0.00932   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   N  1S          0.00000  -0.00043   0.00000   0.00000  -0.00414
  17        2S         -0.00043   0.00625   0.00000   0.00000   0.06009
  18        2PX         0.00000   0.00000   0.05128   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.05128   0.00000
  20        2PZ        -0.00414   0.06009   0.00000   0.00000   0.14829
  21        3S          0.00397  -0.05973   0.00000   0.00000   0.00093
  22        3PX         0.00000   0.00000   0.05254   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.05254   0.00000
  24        3PZ        -0.00120   0.01289   0.00000   0.00000   0.01989
  25        4XX         0.00001  -0.00093   0.00000   0.00000  -0.00139
  26        4YY         0.00001  -0.00093   0.00000   0.00000  -0.00139
  27        4ZZ        -0.00189   0.01435   0.00000   0.00000   0.00956
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.01009   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.01009   0.00000
                           6         7         8         9        10
   6        3S          0.87711
   7        3PX         0.00000   0.10972
   8        3PY         0.00000   0.00000   0.10972
   9        3PZ         0.00000   0.00000   0.00000   0.08569
  10        4XX        -0.00326   0.00000   0.00000   0.00000   0.00052
  11        4YY        -0.00326   0.00000   0.00000   0.00000   0.00017
  12        4ZZ        -0.03183   0.00000   0.00000   0.00000  -0.00017
  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   N  1S          0.00397   0.00000   0.00000  -0.00120   0.00001
  17        2S         -0.05973   0.00000   0.00000   0.01289  -0.00093
  18        2PX         0.00000   0.05254   0.00000   0.00000   0.00000
  19        2PY         0.00000   0.00000   0.05254   0.00000   0.00000
  20        2PZ         0.00093   0.00000   0.00000   0.01989  -0.00139
  21        3S         -0.16831   0.00000   0.00000  -0.03235  -0.00067
  22        3PX         0.00000   0.06908   0.00000   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.06908   0.00000   0.00000
  24        3PZ        -0.03235   0.00000   0.00000  -0.00329  -0.00098
  25        4XX        -0.00067   0.00000   0.00000  -0.00098   0.00006
  26        4YY        -0.00067   0.00000   0.00000  -0.00098   0.00002
  27        4ZZ         0.01092   0.00000   0.00000   0.00354  -0.00021
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00409   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00409   0.00000   0.00000
                          11        12        13        14        15
  11        4YY         0.00052
  12        4ZZ        -0.00017   0.00491
  13        4XY         0.00000   0.00000   0.00000
  14        4XZ         0.00000   0.00000   0.00000   0.00301
  15        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
  16 2   N  1S          0.00001  -0.00189   0.00000   0.00000   0.00000
  17        2S         -0.00093   0.01435   0.00000   0.00000   0.00000
  18        2PX         0.00000   0.00000   0.00000   0.01009   0.00000
  19        2PY         0.00000   0.00000   0.00000   0.00000   0.01009
  20        2PZ        -0.00139   0.00956   0.00000   0.00000   0.00000
  21        3S         -0.00067   0.01092   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.00000   0.00409   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.00000   0.00409
  24        3PZ        -0.00098   0.00354   0.00000   0.00000   0.00000
  25        4XX         0.00002  -0.00021   0.00000   0.00000   0.00000
  26        4YY         0.00006  -0.00021   0.00000   0.00000   0.00000
  27        4ZZ        -0.00021   0.00016   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00131   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00131
                          16        17        18        19        20
  16 2   N  1S          2.07616
  17        2S         -0.03425   0.47981
  18        2PX         0.00000   0.00000   0.41149
  19        2PY         0.00000   0.00000   0.00000   0.41149
  20        2PZ         0.00000   0.00000   0.00000   0.00000   0.61856
  21        3S         -0.04368   0.43437   0.00000   0.00000   0.00000
  22        3PX         0.00000   0.00000   0.11034   0.00000   0.00000
  23        3PY         0.00000   0.00000   0.00000   0.11034   0.00000
  24        3PZ         0.00000   0.00000   0.00000   0.00000   0.11446
  25        4XX        -0.00061  -0.00641   0.00000   0.00000   0.00000
  26        4YY        -0.00061  -0.00641   0.00000   0.00000   0.00000
  27        4ZZ        -0.00035  -0.00932   0.00000   0.00000   0.00000
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          21        22        23        24        25
  21        3S          0.87711
  22        3PX         0.00000   0.10972
  23        3PY         0.00000   0.00000   0.10972
  24        3PZ         0.00000   0.00000   0.00000   0.08569
  25        4XX        -0.00326   0.00000   0.00000   0.00000   0.00052
  26        4YY        -0.00326   0.00000   0.00000   0.00000   0.00017
  27        4ZZ        -0.03183   0.00000   0.00000   0.00000  -0.00017
  28        4XY         0.00000   0.00000   0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00000   0.00000
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00000
                          26        27        28        29        30
  26        4YY         0.00052
  27        4ZZ        -0.00017   0.00491
  28        4XY         0.00000   0.00000   0.00000
  29        4XZ         0.00000   0.00000   0.00000   0.00301
  30        4YZ         0.00000   0.00000   0.00000   0.00000   0.00301
     Gross orbital populations:
                           1
   1 1   N  1S          1.99299
   2        2S          0.88935
   3        2PX         0.63574
   4        2PY         0.63574
   5        2PZ         0.96486
   6        3S          0.98351
   7        3PX         0.34577
   8        3PY         0.34577
   9        3PZ         0.19767
  10        4XX        -0.01383
  11        4YY        -0.01383
  12        4ZZ        -0.00072
  13        4XY         0.00000
  14        4XZ         0.01850
  15        4YZ         0.01850
  16 2   N  1S          1.99299
  17        2S          0.88935
  18        2PX         0.63574
  19        2PY         0.63574
  20        2PZ         0.96486
  21        3S          0.98351
  22        3PX         0.34577
  23        3PY         0.34577
  24        3PZ         0.19767
  25        4XX        -0.01383
  26        4YY        -0.01383
  27        4ZZ        -0.00072
  28        4XY         0.00000
  29        4XZ         0.01850
  30        4YZ         0.01850
          Condensed to atoms (all electrons):
               1          2
     1  N    6.450381   0.549619
     2  N    0.549619   6.450381
 Mulliken charges:
               1
     1  N    0.000000
     2  N    0.000000
 Sum of Mulliken charges =   0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
     2  N    0.000000
 APT charges:
               1
     1  N    0.000000
     2  N    0.000000
 Sum of APT charges =   0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  N    0.000000
     2  N    0.000000
 Electronic spatial extent (au):  <R**2>=             38.8468
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -10.0489   YY=            -10.0489   ZZ=            -11.6070
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              0.5194   YY=              0.5194   ZZ=             -1.0387
   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
  YYZ=              0.0000  XYZ=              0.0000
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=             -8.0062 YYYY=             -8.0062 ZZZZ=            -30.5670 XXXY=              0.0000
 XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
 ZZZY=              0.0000 XXYY=             -2.6687 XXZZ=             -6.0687 YYZZ=             -6.0687
 XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
 N-N= 2.345521047077D+01 E-N=-3.026346661283D+02  KE= 1.084740715702D+02
 Symmetry AG   KE= 5.302687893948D+01
 Symmetry B1G  KE= 1.382927853763D-34
 Symmetry B2G  KE= 5.890353489218D-33
 Symmetry B3G  KE= 1.456581482728D-32
 Symmetry AU   KE= 4.501384544719D-34
 Symmetry B1U  KE= 4.865763892401D+01
 Symmetry B2U  KE= 3.394776853351D+00
 Symmetry B3U  KE= 3.394776853351D+00
 Orbital energies and kinetic energies (alpha):
                                 1                 2
   1 (SGG)--O                -14.446765         21.954600
   2 (SGU)--O                -14.445118         21.970867
   3 (SGG)--O                 -1.123835          2.539922
   4 (SGU)--O                 -0.553422          2.357952
   5 (PIU)--O                 -0.462400          1.697388
   6 (PIU)--O                 -0.462400          1.697388
   7 (SGG)--O                 -0.426875          2.018917
   8 (PIG)--V                 -0.024120          2.078640
   9 (PIG)--V                 -0.024120          2.078640
  10 (SGU)--V                  0.413661          1.621584
  11 (SGG)--V                  0.591052          1.501998
  12 (PIU)--V                  0.605900          2.341447
  13 (PIU)--V                  0.605900          2.341447
  14 (SGG)--V                  0.640052          2.074481
  15 (PIG)--V                  0.751154          2.680776
  16 (PIG)--V                  0.751154          2.680776
  17 (SGU)--V                  0.785206          3.559766
  18 (SGU)--V                  1.238910          2.872871
  19 (DLTG)--V                 1.449911          2.592486
  20 (DLTG)--V                 1.449911          2.592486
  21 (PIU)--V                  1.548001          2.994396
  22 (PIU)--V                  1.548001          2.994396
  23 (DLTU)--V                 1.939014          3.095258
  24 (DLTU)--V                 1.939014          3.095258
  25 (SGG)--V                  2.404338          4.078037
  26 (PIG)--V                  2.593695          3.925283
  27 (PIG)--V                  2.593695          3.925283
  28 (SGU)--V                  2.816734          5.872804
  29 (SGG)--V                  3.289400          8.512718
  30 (SGU)--V                  3.588178          9.618859
 Total kinetic energy from orbitals= 1.084740715702D+02
  Exact polarizability:   6.138   0.000   6.138   0.000   0.000  13.334
 Approx polarizability:   8.399   0.000   8.399   0.000   0.000  27.340
 ******************************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: N2 Optimisation                                                 

 Storage needed:      2904 in NPA,      3709 in NBO ( 805306340 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    N    1  S      Cor( 1S)     1.99975     -14.23055
     2    N    1  S      Val( 2S)     1.62481      -0.66455
     3    N    1  S      Ryd( 3S)     0.02193       0.91131
     4    N    1  S      Ryd( 4S)     0.00002       3.37467
     5    N    1  px     Val( 2p)     0.99541      -0.22154
     6    N    1  px     Ryd( 3p)     0.00004       0.67327
     7    N    1  py     Val( 2p)     0.99541      -0.22154
     8    N    1  py     Ryd( 3p)     0.00004       0.67327
     9    N    1  pz     Val( 2p)     1.34167      -0.18558
    10    N    1  pz     Ryd( 3p)     0.00667       0.62727
    11    N    1  dxy    Ryd( 3d)     0.00000       1.69446
    12    N    1  dxz    Ryd( 3d)     0.00455       2.05438
    13    N    1  dyz    Ryd( 3d)     0.00455       2.05438
    14    N    1  dx2y2  Ryd( 3d)     0.00000       1.69446
    15    N    1  dz2    Ryd( 3d)     0.00514       2.55319

    16    N    2  S      Cor( 1S)     1.99975     -14.23055
    17    N    2  S      Val( 2S)     1.62481      -0.66455
    18    N    2  S      Ryd( 3S)     0.02193       0.91131
    19    N    2  S      Ryd( 4S)     0.00002       3.37467
    20    N    2  px     Val( 2p)     0.99541      -0.22154
    21    N    2  px     Ryd( 3p)     0.00004       0.67327
    22    N    2  py     Val( 2p)     0.99541      -0.22154
    23    N    2  py     Ryd( 3p)     0.00004       0.67327
    24    N    2  pz     Val( 2p)     1.34167      -0.18558
    25    N    2  pz     Ryd( 3p)     0.00667       0.62727
    26    N    2  dxy    Ryd( 3d)     0.00000       1.69446
    27    N    2  dxz    Ryd( 3d)     0.00455       2.05438
    28    N    2  dyz    Ryd( 3d)     0.00455       2.05438
    29    N    2  dx2y2  Ryd( 3d)     0.00000       1.69446
    30    N    2  dz2    Ryd( 3d)     0.00514       2.55319


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      N    1    0.00000      1.99975     4.95730    0.04294     7.00000
      N    2    0.00000      1.99975     4.95730    0.04294     7.00000
 =======================================================================
   * Total *    0.00000      3.99951     9.91461    0.08589    14.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                       3.99951 ( 99.9876% of   4)
   Valence                    9.91461 ( 99.1461% of  10)
   Natural Minimal Basis     13.91411 ( 99.3865% of  14)
   Natural Rydberg Basis      0.08589 (  0.6135% of  14)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      N    1      [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)
      N    2      [core]2S( 1.62)2p( 3.33)3S( 0.02)3p( 0.01)3d( 0.01)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    13.98685   0.01315      2   3   0   2     0      0    0.03
 -----------------------------------------------------------------------------

 Structure accepted: No low occupancy Lewis orbitals

 --------------------------------------------------------
   Core                      3.99950 ( 99.988% of   4)
   Valence Lewis             9.98735 ( 99.873% of  10)
  ==================       ============================
   Total Lewis              13.98685 ( 99.906% of  14)
  -----------------------------------------------------
   Valence non-Lewis         0.00000 (  0.000% of  14)
   Rydberg non-Lewis         0.01314 (  0.094% of  14)
  ==================       ============================
   Total non-Lewis           0.01315 (  0.094% of  14)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (2.00000) BD ( 1) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
                                            0.0000 -0.6026  0.1212 -0.0015  0.0000
                                            0.0000  0.0000  0.0000  0.7847  0.0499
                                            0.0000  0.0000  0.0000  0.0000 -0.0628
                ( 50.00%)   0.7071* N   2 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
                                            0.0000 -0.6026  0.1212 -0.0015  0.0000
                                            0.0000  0.0000  0.0000 -0.7847 -0.0499
                                            0.0000  0.0000  0.0000  0.0000 -0.0628
     2. (2.00000) BD ( 2) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.9977
                                           -0.0062  0.0000  0.0000  0.0000  0.0000
                                            0.0000 -0.0675  0.0000  0.0000  0.0000
                ( 50.00%)   0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.9977
                                           -0.0062  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0675  0.0000  0.0000  0.0000
     3. (2.00000) BD ( 3) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9977 -0.0062  0.0000  0.0000
                                            0.0000  0.0000 -0.0675  0.0000  0.0000
                ( 50.00%)   0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.9977 -0.0062  0.0000  0.0000
                                            0.0000  0.0000  0.0675  0.0000  0.0000
     4. (1.99975) CR ( 1) N   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     5. (1.99975) CR ( 1) N   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
     6. (1.99367) LP ( 1) N   1           s( 63.49%)p 0.57( 36.46%)d 0.00(  0.05%)
                                           -0.0003  0.7955  0.0459 -0.0006  0.0000
                                            0.0000  0.0000  0.0000  0.6034 -0.0218
                                            0.0000  0.0000  0.0000  0.0000 -0.0228
     7. (1.99367) LP ( 1) N   2           s( 63.49%)p 0.57( 36.46%)d 0.00(  0.05%)
                                           -0.0003  0.7955  0.0459 -0.0006  0.0000
                                            0.0000  0.0000  0.0000 -0.6034  0.0218
                                            0.0000  0.0000  0.0000  0.0000 -0.0228
     8. (0.00653) RY*( 1) N   1           s( 46.94%)p 1.08( 50.69%)d 0.05(  2.37%)
                                            0.0000  0.0622  0.6802  0.0530  0.0000
                                            0.0000  0.0000  0.0000 -0.1142  0.7028
                                            0.0000  0.0000  0.0000  0.0000 -0.1539
     9. (0.00004) RY*( 2) N   1           s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
    10. (0.00000) RY*( 3) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    11. (0.00000) RY*( 4) N   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    12. (0.00000) RY*( 5) N   1           s( 99.92%)p 0.00(  0.04%)d 0.00(  0.04%)
    13. (0.00000) RY*( 6) N   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    14. (0.00000) RY*( 7) N   1           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    15. (0.00000) RY*( 8) N   1           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    16. (0.00000) RY*( 9) N   1           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    17. (0.00000) RY*(10) N   1           s(  8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
    18. (0.00653) RY*( 1) N   2           s( 46.94%)p 1.08( 50.69%)d 0.05(  2.37%)
                                            0.0000  0.0622  0.6802  0.0530  0.0000
                                            0.0000  0.0000  0.0000  0.1142 -0.7028
                                            0.0000  0.0000  0.0000  0.0000 -0.1539
    19. (0.00004) RY*( 2) N   2           s( 43.70%)p 0.65( 28.23%)d 0.64( 28.06%)
    20. (0.00000) RY*( 3) N   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    21. (0.00000) RY*( 4) N   2           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
    22. (0.00000) RY*( 5) N   2           s( 99.92%)p 0.00(  0.04%)d 0.00(  0.04%)
    23. (0.00000) RY*( 6) N   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    24. (0.00000) RY*( 7) N   2           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    25. (0.00000) RY*( 8) N   2           s(  0.00%)p 1.00(  0.45%)d99.99( 99.55%)
    26. (0.00000) RY*( 9) N   2           s(  0.00%)p 0.00(  0.00%)d 1.00(100.00%)
    27. (0.00000) RY*(10) N   2           s(  8.16%)p 2.79( 22.76%)d 8.46( 69.08%)
    28. (0.00000) BD*( 1) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
                ( 50.00%)  -0.7071* N   2 s( 37.78%)p 1.64( 61.82%)d 0.01(  0.39%)
    29. (0.00000) BD*( 2) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                ( 50.00%)  -0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
    30. (0.00000) BD*( 3) N   1 - N   2  
                ( 50.00%)   0.7071* N   1 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)
                ( 50.00%)  -0.7071* N   2 s(  0.00%)p 1.00( 99.55%)d 0.00(  0.45%)


 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
 ========================================================================================
     2. BD (   2) N   1 - N   2   180.0    0.0    90.0    0.0  90.0     90.0    0.0  90.0
     3. BD (   3) N   1 - N   2   180.0    0.0    90.0   90.0  90.0     90.0   90.0  90.0
     6. LP (   1) N   1             --     --      0.0    0.0   --       --     --    --
     7. LP (   1) N   2             --     --    180.0    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 - N   2        /  8. RY*(   1) N   1                    0.51    1.97    0.028
   1. BD (   1) N   1 - N   2        / 18. RY*(   1) N   2                    0.51    1.97    0.028
   4. CR (   1) N   1                / 18. RY*(   1) N   2                    3.99   14.96    0.218
   5. CR (   1) N   2                /  8. RY*(   1) N   1                    3.99   14.96    0.218
   6. LP (   1) N   1                / 18. RY*(   1) N   2                    7.39    1.37    0.090
   7. LP (   1) N   2                /  8. RY*(   1) N   1                    7.39    1.37    0.090


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (N2)
     1. BD (   1) N   1 - N   2          2.00000    -1.24061  8(g),18(g)
     2. BD (   2) N   1 - N   2          2.00000    -0.46240   
     3. BD (   3) N   1 - N   2          2.00000    -0.46240   
     4. CR (   1) N   1                  1.99975   -14.23124  18(v)
     5. CR (   1) N   2                  1.99975   -14.23124  8(v)
     6. LP (   1) N   1                  1.99367    -0.63887  18(v)
     7. LP (   1) N   2                  1.99367    -0.63887  8(v)
     8. RY*(   1) N   1                  0.00653     0.73202   
     9. RY*(   2) N   1                  0.00004     1.44194   
    10. RY*(   3) N   1                  0.00000     0.67427   
    11. RY*(   4) N   1                  0.00000     0.67427   
    12. RY*(   5) N   1                  0.00000     3.33419   
    13. RY*(   6) N   1                  0.00000     1.69446   
    14. RY*(   7) N   1                  0.00000     2.05054   
    15. RY*(   8) N   1                  0.00000     2.05054   
    16. RY*(   9) N   1                  0.00000     1.69446   
    17. RY*(  10) N   1                  0.00000     1.91884   
    18. RY*(   1) N   2                  0.00653     0.73202   
    19. RY*(   2) N   2                  0.00004     1.44194   
    20. RY*(   3) N   2                  0.00000     0.67427   
    21. RY*(   4) N   2                  0.00000     0.67427   
    22. RY*(   5) N   2                  0.00000     3.33419   
    23. RY*(   6) N   2                  0.00000     1.69446   
    24. RY*(   7) N   2                  0.00000     2.05054   
    25. RY*(   8) N   2                  0.00000     2.05054   
    26. RY*(   9) N   2                  0.00000     1.69446   
    27. RY*(  10) N   2                  0.00000     1.91884   
    28. BD*(   1) N   1 - N   2          0.00000     0.89835   
    29. BD*(   2) N   1 - N   2          0.00000     0.02502   
    30. BD*(   3) N   1 - N   2          0.00000     0.02502   
       -------------------------------
              Total Lewis   13.98685  ( 99.9061%)
        Valence non-Lewis    0.00000  (  0.0000%)
        Rydberg non-Lewis    0.01314  (  0.0939%)
       -------------------------------
            Total unit  1   14.00000  (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 ---   -0.0008   -0.0008    0.0008    4.7511    4.7511 2457.3283
 Diagonal vibrational polarizability:
        0.0000000       0.0000000       0.0000000
 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
                     SGG
 Frequencies --   2457.3283
 Red. masses --     14.0031
 Frc consts  --     49.8196
 IR Inten    --      0.0000
  Atom  AN      X      Y      Z
     1   7     0.00   0.00   0.71
     2   7     0.00   0.00  -0.71

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  7 and mass  14.00307
 Atom     2 has atomic number  7 and mass  14.00307
 Molecular mass:    28.00615 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --     0.00000  30.55673  30.55673
           X            0.00000   1.00000   0.00000
           Y            0.00000   0.00000   1.00000
           Z            1.00000   0.00000   0.00000
 This molecule is a prolate symmetric top.
 Rotational symmetry number  2.
 Rotational temperature (Kelvin)      2.83452
 Rotational constant (GHZ):          59.061987
 Zero-point vibrational energy      14698.1 (Joules/Mol)
                                    3.51293 (Kcal/Mol)
 Vibrational temperatures:   3535.54
          (Kelvin)
 
 Zero-point correction=                           0.005598 (Hartree/Particle)
 Thermal correction to Energy=                    0.007959
 Thermal correction to Enthalpy=                  0.008903
 Thermal correction to Gibbs Free Energy=        -0.012852
 Sum of electronic and zero-point Energies=           -109.518530
 Sum of electronic and thermal Energies=              -109.516170
 Sum of electronic and thermal Enthalpies=            -109.515226
 Sum of electronic and thermal Free Energies=         -109.536980
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                    4.994              4.970             45.786
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             35.924
 Rotational               0.592              1.987              9.862
 Vibrational              3.513              0.002              0.000
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.815216D+06          5.911272         13.611208
 Total V=0       0.306382D+09          8.486263         19.540342
 Vib (Bot)       0.266080D-02         -2.574987         -5.929128
 Vib (V=0)       0.100001D+01          0.000003          0.000007
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.582553D+07          6.765335         15.577760
 Rotational      0.525926D+02          1.720925          3.962575
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        7           0.000000000    0.000000000   -0.000001043
      2        7           0.000000000    0.000000000    0.000001043
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000001043 RMS     0.000000602
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000001043 RMS     0.000001043
 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
           R1           1.59997
 ITU=  0
     Eigenvalues ---    1.59997
 Angle between quadratic step and forces=  90.00 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00000046 RMS(Int)=  0.00000000
 ClnCor:  largest displacement from symmetrization is 2.00D-23 for atom     1.
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.08909   0.00000   0.00000   0.00000   0.00000   2.08909
         Item               Value     Threshold  Converged?
 Maximum Force            0.000001     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000000     0.001800     YES
 RMS     Displacement     0.000000     0.001200     YES
 Predicted change in Energy=-3.401031D-13
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.1055         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 1|1| IMPERIAL COLLEGE-SKCH-135-029|Freq|RB3LYP|6-31G(d,p)|N2|HS4018|14
 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-
 31G(d,p) Freq||N2 Optimisation||0,1|N,0.,0.,0.5527488925|N,0.,0.,-0.55
 27488925||Version=EM64W-G09RevD.01|State=1-SGG|HF=-109.5241287|RMSD=0.
 000e+000|RMSF=6.023e-007|ZeroPoint=0.0055982|Thermal=0.0079588|Dipole=
 0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0
 .,0.|Polar=6.1378893,0.,6.1378893,0.,0.,13.3337728|PG=D*H [C*(N1.N1)]|
 NImag=0||0.00000598,0.,0.00000598,0.,0.,1.59996768,-0.00000598,0.,0.,0
 .00000598,0.,-0.00000598,0.,0.,0.00000598,0.,0.,-1.59996768,0.,0.,1.59
 996768||0.,0.,0.00000104,0.,0.,-0.00000104|||@


 LORD, MAN... WERE YE BUT WHYLES WHERE I AM, 
 THE GENTILES YE WAD NE'ER ENVY 'EM.        
 IT'S TRUE, THEY NEEDNA STARVE OR SWEAT,     
 THRO' WINTER'S CAULD OR SIMMER'S HEAT...  
 THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, 
 AND FILL AULD AGE WITH GRIPS AN' GRANES...  
                                             
 BUT HUMAN BODIES ARE SIC FOOLS              
 FOR A' THEIR COLLEGES AND SCHOOLS,           
 THAT WHEN NAE REAL ILLS PERPLEX THEM,       
 THEY MAK ENOW THEMSELVES TO VEX THEM,       
 AN' AYE THE LESS THEY HAE TO STURT THEM,    
 IN LIKE PROPORTION LESS WILL HURT THEM....  
                                             
                (ROBERT BURNS 'THE TWA DOGS')
 Job cpu time:       0 days  0 hours  0 minutes 28.0 seconds.
 File lengths (MBytes):  RWF=      5 Int=      0 D2E=      0 Chk=      1 Scr=      1
 Normal termination of Gaussian 09 at Thu Mar 14 11:13:31 2019.